2009-09-29 | |||
16:32 | giannozz |
PW/electrons.f90
1.202.2.1 | Bug: Harris-Foulkes-Weinert energy not correct with DFT-D (van der Waals). |
16:30 | giannozz |
PW/electrons.f90
1.206 | Harris-Foulkes-Weinert energy not correct with DFT-D (van der Waals). There may be more cases in which an energy term is missing from the HFW energy (eg: external forces). Courtesy of Javier Fuhr. |
15:24 | giannozz |
Doc/release-notes
1.23 Doc/user_guide.tex 1.9 Modules/mm_dispersion.f90 1.3 | Bug fix: DFT-D wasn't working with pools |
15:18 | giannozz |
Doc/release-notes
1.11.2.8 Doc/user_guide.tex 1.1.2.2 Modules/mm_dispersion.f90 1.2.2.1 | Bug fix: DFT-D wasn't working with pools |
06:02 | sclauzer |
PW/add_bfield.f90
1.17 | Forgot to remove some debugging printout in previous commit. GS |
05:44 | sclauzer |
PW/add_bfield.f90
1.16 PW/input.f90 1.287 doc-def/INPUT_PW.def 1.31 | Constraint on the polar angle theta of the noncollinear magnetization was working only for a starting magnetization in the xz plane, and it could not be used with a target theta of 90 degrees. Now it should work reasonably well for any (initial theta,target theta), although achieving convergence remains tricky in some cases. Parameter lambda is not automatically decreased and then increased, contrary to what written in the docs. Documentation made consistent. GS |
2009-09-28 | |||
12:58 | giannozz |
examples/example20/run_example
1.10 | One more example updated |
12:45 | giannozz |
examples/example19/run_example
1.12 | calculation='fpmd' replaced by calculation='cp'; max no of ortho iterations increased from 15 to 25 (it crashes on my PC with 15) |
12:38 | giannozz |
examples/example21/run_example
1.12 | calculation='fpmd' and xc_type input variables no longer existing, replaced by calculation='cp' and input_dft |
12:36 | giannozz |
configure
1.190 | CFLAGS is a source of trouble: arguments passed directly to configure |
12:34 | dalcorso |
PP/bands.f90
1.55 | bands.f90 updated to the new becp_type. The option no_overlap should now work with pools. Bug fix: The option lsym=.false. was not working any more. |
2009-09-27 | |||
10:39 | giannozz |
PW/buffers.f90
1.5 PW/input.f90 1.286 PW/openfil.f90 1.43 | Neb now works with "disk_io='low'" (but not yet with "none") |
04:12 | giannozz |
CPV/path_routines.f90
1.25 Modules/io_files.f90 1.44 Modules/xml_io_base.f90 1.86 PW/input.f90 1.285 | Yesterday's commit had a bug that affected NEB. Some cleanup. |
2009-09-26 | |||
10:58 | giannozz |
install/make.sys.in
1.50 | FFT_LIBS loaded before BLAS_LIBS. Useful for mkl + fft, should be harmless in all other cases. |
08:13 | giannozz |
PW/input.f90
1.284 | When the scratch directory (outdir) is not present, it is created. Tested only in serial execution; it should work in parallel as well. |
2009-09-25 | |||
14:05 | giannozz |
install/configure
1.188 install/configure.ac 1.171 upftools/casino2upf.f90 1.6 PW/becmod.f90 1.16 PW/make.depend 1.137 PW/scf_mod.f90 1.27 include/defs.h.README 1.32 | Cleanup: gfortran hacks split into __GFORTRAN (for bugs) and __STD_F95 (for what is not a bug but a feature of standard f95: no allocatable arrays in derived types); GWW made gfortran-compatible (#endif something is also not standard ; removed unused allocate_bec and deallocate_bec; make.depend, configure, doc updated |
13:15 | dalcorso |
examples/example22/README
1.6 | Small correction. Courtesy of Hui Wang. |
2009-09-24 | |||
19:44 | giannozz |
D3/d3_readin.f90
1.26 Doc/INPUT_CP 1.77 Doc/release-notes 1.22 Doc/user_guide.tex 1.8 GUI/PWgui/modules/pw/pw.tcl 1.24 Modules/control_flags.f90 1.87 Modules/input_parameters.f90 1.183 Modules/read_namelists.f90 1.193 PW/input.f90 1.283 doc-def/INPUT_PW.def 1.30 | Namelist &phonon and related variables removed from PWscf. It wasn't working any longer since a long time. Documentation and GUI updated (no warranty the latter works). Further cleanup of nelec, neldw, nelup in the documentation |
2009-09-23 | |||
06:57 | paulatto |
doc-def/INPUT_PW.def
1.29 | Apparently wfc_extrapolation has been implementd for USPP... updating documentation accordingly. LP |
2009-09-22 | |||
15:24 | dalcorso |
Makefile
1.149 | Bug fix (?) : make veryclean was not working any more on my PC. Please check. |
14:55 | dalcorso |
PH/h_psiq.f90
1.18 PW/add_vuspsi.f90 1.18 | Bug fix: Problems with the recent changes to becp in the noncollinear case. |
14:51 | dalcorso |
Modules/xml_io_base.f90
1.85 PH/ph_restart.f90 1.14 | Routines write_q, write_control_ph, write_status_ph moved to ph_restart. |
08:14 | dalcorso |
PW/close_files.f90
1.13 | Small bug fix: some files were not closed when one_atom_occupations is true. |
08:11 | dalcorso |
PW/scf_mod.f90
1.26 | The contribution of the magnetization is not calculated when domag is false. |
08:07 | dalcorso |
PW/setup.f90
1.172 | Avoid to declare vectors with 0 or negative indeces. Small bug fix: avoid possible problems with input_nks when nat=0. |
07:57 | dalcorso |
PH/phq_summary.f90
1.40 PW/summary.f90 1.79 | With normal verbosity, k-points are printed only when nks<100. |
2009-09-21 | |||
13:38 | degironc |
PH/add_dkmds.f90
1.18 PH/adddvepsi_us.f90 1.16 PH/adddvscf.f90 1.15 PH/addusdbec.f90 1.20 PH/addusdbec_nc.f90 1.11 PH/allocate_phq.f90 1.29 PH/compute_alphasum.f90 1.20 PH/compute_becalp.f90 1.16 PH/compute_becsum_ph.f90 1.8 PH/compute_drhous.f90 1.21 PH/compute_drhous_nc.f90 1.7 PH/compute_nldyn.f90 1.19 PH/deallocate_phq.f90 1.17 PH/dhdrhopsi.f90 1.18 PH/drho.f90 1.32 PH/drhodvnl.f90 1.19 PH/dvpsi_e.f90 1.41 PH/dvqpsi_us_only.f90 1.18 PH/dynmat_us.f90 1.30 PH/incdrhous.f90 1.20 PH/incdrhous_nc.f90 1.9 PH/phcom.f90 1.50 PH/phq_init.f90 1.52 PH/psidspsi.f90 1.19 PH/raman_mat.f90 1.14 PW/commutator_Hx_psi.f90 1.3 PW/h_epsi_her_set.f90 1.20 PW/s_1psi.f90 1.15 VdW/dvpsi_e.f90 1.13 VdW/solve_e.f90 1.20 | additional bec_type-related changes |
09:17 | degironc |
XSpectra/Makefile
1.9 XSpectra/init_xspectra_ldau.f90 1.6 XSpectra/lr_sm1_psi.f90 1.3 XSpectra/xspectra.f90 1.13 | last changes on becp broke compilation of xspectra. now it compiles again. XSpectra Examples: example SiO2 looks fine to me... example NiO looks fine to me... example diamond stops for an unrelated problem (too few bands); please check |
2009-09-19 | |||
17:25 | ccavazzoni |
Modules/read_namelists.f90
1.192 | - calculation = 'fpmd' is going to be dropped, since
'fpmd' has been completely merged with 'cp'.
Now cp.x stops with an error when fpmd is specified.
For the time being the fpmd main is kept in the repository. - Computation of empty states is going to dropped (PW at gamma can be used to compute empty states as well, and it can restart from CP wavefunctions ) Now cp.x stops with an error inviting the user to use pw.x instead. For the time being the empty states module is kept in the repository. |
08:32 | degironc |
GIPAW/greenfunction.f90
1.13 Gamma/dvpsi_e.f90 1.23 Gamma/solve_e.f90 1.20 Gamma/solve_ph.f90 1.23 PH/allocate_phq.f90 1.28 PH/deallocate_phq.f90 1.16 PP/plan_avg.f90 1.30 PP/poormanwannier.f90 1.29 PP/projwfc.f90 1.87 PP/pw2casino.f90 1.54 PP/pw2wannier90.f90 1.43 PP/sym_band.f90 1.21 PW/Makefile 1.217 PW/add_vuspsi.f90 1.17 PW/add_vuspsi_nc.f90 1.9 PW/force_hub.f90 1.37 PW/force_us.f90 1.36 PW/h_psi.f90 1.44 PW/stres_hub.f90 1.31 PW/stres_us.f90 1.31 PW/sum_band.f90 1.87 PW/update_pot.f90 1.68 PW/vhpsi.f90 1.21 | more becp simplifications. |
2009-09-18 | |||
21:59 | degironc |
doc-def/INPUT_PW.def
1.28 examples/example30/run_example 1.7 | last example w/o nelec and the documentation update |
16:10 | marsamos |
PW/exx.f90
1.37 | subroutine exx_grid_init cut --> exx_grid_init and exx_div_check for maintain coherence with GWW |
15:28 | ccavazzoni |
configure
1.189 | - passed arguments should be protected with double quote " " |
13:30 | degironc |
CPV/input.f90
1.161 Doc/INPUT_CP 1.76 Modules/electrons_base.f90 1.42 Modules/input_parameters.f90 1.182 Modules/read_namelists.f90 1.191 PW/input.f90 1.282 PW/pwcom.f90 1.152 PW/setup.f90 1.171 tests/cluster1.in 1.3 tests/cluster2.in 1.3 tests/cluster3.in 1.3 tests/cluster4.in 1.3 examples/EXX_example/run_example 1.5 examples/Restart_example/run_example 1.5 examples/VCSexample/run_example 1.5 examples/XSpectra_example/run_example_NiO 1.3 examples/XSpectra_example/run_example_diamond 1.3 examples/autopilot-example/run_example_water 1.3 examples/example17/run_example 1.16 examples/example18/run_example 1.7 examples/example19/run_example 1.11 tests/lsda-nelup+neldw.in 1.3 tests/metaGGA.in 1.3 tests/paw-atom.in 1.3 tests/paw-atom_l=2.in 1.3 tests/paw-atom_lda.in 1.3 tests/paw-atom_spin.in 1.2 tests/paw-atom_spin_lda.in 1.2 tests/paw-atom_tqr.in 1.2 examples/example20/run_example 1.9 examples/example21/run_example 1.11 examples/example26/run_example 1.8 examples/example27/run_example 1.10 examples/example29/run_example 1.6 | variables nelec, nelup and neldw removed from input now only tot_charge, tot_magnetization (REAL!) and multiplicity are available. documentation updated inputs in examples, tests and cptest updated |
12:55 | marsamos |
PH/Makefile
1.180 | add inclusion of module coulomb_vcut for -DEXX compilation |
10:50 | marsamos |
Makefile
1.148 | add tddfpt flag in main Makefile |
10:40 | giannozz |
Doc/release-notes
1.11.2.7 Gamma/dvb_cc.f90 1.6.4.1 Gamma/dvpsi_kb.f90 1.24.2.1 Gamma/dynmatcc.f90 1.24.4.1 | One more bug fix for stable version |
09:46 | giannozz |
PH/deallocate_phq.f90
1.15 | gfortran workaround for deallocation of newly introduced becp derived variables. I think that all __GFORTRAN workaround are no longer needed in new versions of gfortran (4.3, maybe also 4.2): can anybody with access to several gfortran versions please verify? it is sufficient to remove -D__GFORTRAN and see what happens. The phonon code doesn't seem to work anyway, even with recent gfortran versions |
09:42 | giannozz |
Doc/release-notes
1.21 Gamma/dvb_cc.f90 1.8 Gamma/dvpsi_kb.f90 1.26 Gamma/dynmatcc.f90 1.26 | Nonlinear core corrections in Gamma-only phonon code fixed |
2009-09-16 | |||
20:08 | giannozz |
PW/commutator_Hx_psi.f90
1.2 PW/make.depend 1.136 | The last "becp" changes were missing in just one file |
15:26 | degironc |
GIPAW/apply_vel.f90
1.11 GIPAW/greenfunction.f90 1.12 Gamma/a_h.f90 1.22 Gamma/dvpsi_e.f90 1.22 Gamma/h_h.f90 1.15 Gamma/solve_e.f90 1.19 Gamma/solve_ph.f90 1.22 PH/allocate_phq.f90 1.27 PH/ch_psi_all.f90 1.17 PH/deallocate_phq.f90 1.14 PH/dvpsi_e.f90 1.40 PH/h_psiq.f90 1.17 PH/orthogonalize.f90 1.7 PP/compute_ppsi.f90 1.6 PP/local_dos1d.f90 1.21 PP/plan_avg.f90 1.29 PP/poormanwannier.f90 1.28 PP/projwfc.f90 1.86 PP/pw2casino.f90 1.53 PP/pw2wannier90.f90 1.42 PP/pw_export.f90 1.31 PP/sym_band.f90 1.20 PP/write_p_avg.f90 1.8 PW/add_vuspsi.f90 1.16 PW/add_vuspsi_nc.f90 1.8 PW/becmod.f90 1.15 PW/c_bands.f90 1.95 PW/force_hub.f90 1.36 PW/force_us.f90 1.35 PW/h_psi.f90 1.43 PW/orthoatwfc.f90 1.34 PW/realus.f90 1.41 PW/s_1psi.f90 1.14 PW/s_psi.f90 1.23 PW/stres_hub.f90 1.30 PW/stres_us.f90 1.30 PW/sum_band.f90 1.86 PW/update_pot.f90 1.67 PW/wfcinit.f90 1.65 PWCOND/scat_states_plot.f90 1.6 | In an attempt to unifying the management of becp-like variables in various cases
(gamma_only, noncolin and generic k) a derived data-type bec_type is introduced
in becmod with component %r (for gamma real case), %nc (for non colinear case)
and %k (for the generic k case) .
The changes were tivial (rbecp -> becp%r, becp->becp%k, becp_nc->becp%nc) but
pervasive... I tried my best to test that everything is ok stefano |
07:02 | degironc |
PW/setup.f90
1.170 | previous definition of E-field units restored. alternative definition still under testing. stefano |
2009-09-15 | |||
20:29 | degironc |
Modules/control_flags.f90
1.86 Modules/input_parameters.f90 1.181 Modules/read_namelists.f90 1.190 PW/electrons.f90 1.205 PW/input.f90 1.281 doc-def/INPUT_PW.def 1.27 tests/cluster1.in 1.2 tests/cluster2.in 1.2 tests/cluster3.in 1.2 tests/cluster4.in 1.2 | input management of the assume_isolated case modified. Now assume_isolated is a character variable with values 'none' (default), 'makov-payne', 'dcc', or 'martyna-tuckerman'. do_ee and which_compensation variables no longer in the input. Details in the INPUT_PW.* files. cluster_example and tests/cluster?.in also updated |
09:06 | paulatto |
doc-def/INPUT_PW.def
1.26 | Description of ecutrho expanded, including more tipical-case examples and general advices. Please review. LP |
08:02 | paulatto |
doc-def/INPUT_PW.def
1.25 | Removed "you may reduce it to spare time, but not by a large amount" from the definition of ecutrho, as people (well, at least one) seem to believe it actually helps (the speedup, if any, is minimal) and get convergence problems. LP |
2009-09-14 | |||
20:32 | degironc |
PH/dvpsi_e.f90
1.39 PH/orthogonalize.f90 1.6 PW/Makefile 1.216 PW/commutator_Hx_psi.f90 1.1 |
calculation of [H,x]psi> isolated from PH/dvpsi_e.f90 and put in
PW/commutator_Hx_psi.f90. This last routine only uses variables
already defined in PW. stefano |
08:30 | marsamos |
PP/Makefile
1.189 | added module coulomb_vcut for compilation with -DEXX |
08:05 | marsamos |
PP/Makefile
1.188 | forgot to erase test link part to libwannier |
2009-09-13 | |||
16:59 | giannozz |
PW/dqvan2.f90
1.19 PW/qvan2.f90 1.24 | qvan2.f90 modified again so that i) it works for non-openMP case, and 2) it doesn't have the subtle bug that was present two versions ago. dqvan2.f90 also modified to fix the subtle bug (no openMP version yet). |
16:48 | marsamos |
Makefile
1.147 Modules/Makefile 1.103 Modules/coulomb_vcut.f90 1.1 Modules/input_parameters.f90 1.180 Modules/read_namelists.f90 1.189 PP/Makefile 1.187 PW/Makefile 1.215 PW/electrons.f90 1.204 PW/exx.f90 1.36 PW/exx_loop.f90 1.6 PW/init_run.f90 1.40 PW/input.f90 1.280 PW/make.depend 1.135 PW/print_clock_pw.f90 1.37 PW/save_in_cbands.f90 1.11 PW/setup.f90 1.169 PW/stop_run.f90 1.29 PW/summary.f90 1.78 examples/EXX_example/run_example 1.4 examples/WAN90_example/README 1.3 examples/WAN90_example/run_example 1.3 install/configure 1.187 install/configure.ac 1.170 | add module coulomb_vcut for EXX div (G. Bussi, A. Ferretti, L. Martin-S) add plugins dir (and related modif to Makefile) for "external applications" add released wannier90 (from www.wannier90.org) in plugins small modif exx example small bug fixed in nscf calc save_in_cbands for compilation with -DEXX |
13:27 | degironc |
PW/qvan2.f90
1.23 | previous commit (as of 26/08/09) on OPENMP parallelization (or rather the "#if ! defined _OPENMP" statements) broke the example02 for nickel on my laptop. This change works for me. please check on other situations. SdG |
2009-09-12 | |||
09:13 | ccavazzoni |
CPV/Makefile
1.135 CPV/geninv.f90 1.7 CPV/make.depend 1.82 | - obsolete subroutine removed |
06:34 | degironc |
doc-def/INPUT_PW.def
1.24 | documentation ot nelp and neldw tot_manetization and multiplicity moved closer to nelec and tot_charge as they are related |
06:32 | degironc |
PW/martyna_tuckerman.f90
1.3 | couple of fixes for parallel execution |
2009-09-11 | |||
13:28 | marsamos |
configure
1.188 install/ifcmods.sh 1.3 install/makedeps.sh 1.40 | add configure script that run the real configure in dir install. Paths for dependencies coherent with new position in install dir. |
13:23 | marsamos |
config.guess
1.3 config.sub 1.2 configure 1.187 configure.ac 1.170 configure.msg.in 1.5 ifcmods.sh 1.3 includedep.sh 1.3 install-sh 1.2 make.sys.in 1.50 makedeps.sh 1.40 moduledep.sh 1.8 namedep.sh 1.3 | all files related to config, dependencies, installation have been moved to dir install. Dependencies commands not working proper;y now. |
2009-09-10 | |||
10:00 | degironc |
PW/martyna_tuckerman.f90
1.2 | first fix to martyna_tuckerman.f90 for parallel execution |
07:01 | giannozz |
GIPAW/Makefile
1.32 | Missing reference to new module |
2009-09-09 | |||
21:40 | ccavazzoni |
CPV/Makefile
1.134 CPV/chargedensity.f90 1.51 CPV/make.depend 1.81 CPV/para.f90 1.54 | - removing obsolete file |
21:31 | ccavazzoni |
CPV/util.f90
1.4 | - removed obsolete module |
21:26 | ccavazzoni |
CPV/Makefile
1.133 CPV/make.depend 1.80 CPV/spharmonic.f90 1.8 | - removing obsolete module |
14:24 | giannozz |
PW/makov_payne.f90
1.10 | Small changes to output format to make automatic testing possible |
14:15 | giannozz |
tests/README
1.17 tests/cluster4.in 1.1 tests/cluster4.ref 1.1 | Added also test for Makov-Payne |
13:37 | giannozz |
tests/README
1.16 tests/cluster1.in 1.1 tests/cluster1.ref 1.1 tests/cluster2.in 1.1 tests/cluster2.ref 1.1 tests/cluster3.in 1.1 tests/cluster3.ref 1.1 | Added Martyna-Tuckerman trick to automated tests |
13:17 | giannozz |
CPV/Makefile
1.132 Modules/Makefile 1.102 Modules/make.depend 1.71 Modules/parallel_types.f90 1.9 | Removed unused module |
12:59 | degironc |
D3/Makefile
1.144 EE/init_ee.f90 1.6 EE/write_ee_summary.f90 1.6 Gamma/Makefile 1.154 Modules/Makefile 1.101 Modules/make.depend 1.70 Modules/ws_base.f90 1.1 PH/Makefile 1.179 PH/make.depend 1.65 PP/Makefile 1.186 PP/make.depend 1.43 PP/plot_io.f90 1.17 PW/Makefile 1.214 PW/ewald.f90 1.17 PW/forces.f90 1.36 PW/hinit1.f90 1.17 PW/input.f90 1.279 PW/make.depend 1.134 PW/martyna_tuckerman.f90 1.1 PW/setlocal.f90 1.23 PW/v_of_rho.f90 1.47 PWCOND/Makefile 1.122 VdW/Makefile 1.32 atomic/make.depend 1.37 flib/Makefile 1.70 flib/make.depend 1.17 flib/plot_io.f90 1.1 pseudo/N.pbe-paw_kj.UPF 1.1 | first implementation of Martyna-Tuckerman method to decouple periodic
images in a cluster calculation. Still to be tested in parallel, it
has been tested for Gamma vs 0 0 0 and for nspin=1 and 2. Forces seem
to be ok. In the few cases considere there is no significant increase
of workload with respect to the periodic calculation. plot_io.f90 moved from PP to flib because it may be needed in PW/martyna_tuckeman.f90 for debugging and in this way circular references are avoided. It only USE low-level modules like io_global, kinds, and constants so it should be ok. Module ws_base.f90 added in Modules. It deals with basic operations associated to Wigner-Seitz cell. The implementation should be general; it has been tested for SC and FCC only. |
12:48 | degironc |
Modules/clocks.f90
1.34 | just a small output formatting change |
08:51 | giannozz |
CPV/input.f90
1.160 Modules/read_cards.f90 1.108 PW/input.f90 1.278 | Last commit of yesterday wasn't such a great idea after all |
2009-09-08 | |||
19:22 | giannozz |
CPV/input.f90
1.159 CPV/make.depend 1.79 Modules/make.depend 1.69 Modules/mp.f90 1.44 Modules/read_cards.f90 1.107 PW/input.f90 1.277 | Subroutine read_card split into read_cards_cp and read_cards_pw. No advantage at this stage, but once these routines are moved into CP/ and PW/ respectively, linking the autopilot module in PWscf is no longer needed. |
16:27 | ccavazzoni |
CPV/Makefile
1.131 CPV/chargedensity.f90 1.50 CPV/chargemix.f90 1.12 CPV/cp_interfaces.f90 1.27 CPV/dealloc.f90 1.25 CPV/input.f90 1.158 CPV/make.depend 1.78 | - obsolete subroutine removed |
15:58 | ccavazzoni |
CPV/Makefile
1.130 CPV/bessel.f90 1.10 CPV/cp_interfaces.f90 1.26 CPV/make.depend 1.77 CPV/pseudo_base.f90 1.27 | - obsolete subroutines removed |
15:46 | ccavazzoni |
CPV/brillouin.f90
1.9 CPV/make.depend 1.76 | - obsolete module removed |
14:46 | ccavazzoni |
CPV/Makefile
1.129 CPV/chi2.f90 1.11 CPV/dealloc.f90 1.24 CPV/input.f90 1.157 CPV/make.depend 1.75 | - obsolete feature removed |
14:44 | ccavazzoni |
Modules/control_flags.f90
1.85 Modules/input_parameters.f90 1.179 Modules/read_cards.f90 1.106 | - obsolete parameter removed |
14:34 | ccavazzoni |
Doc/INPUT_CP
1.75 | - obsolete cards removed |
14:13 | ccavazzoni |
CPV/Makefile
1.128 CPV/make.depend 1.74 CPV/turbo.f90 1.8 | - obsolete FPMD module removed |
14:12 | ccavazzoni |
CPV/dealloc.f90
1.23 CPV/input.f90 1.156 CPV/main.f90 1.69 | - obsolete FPMD feature removed |
14:11 | ccavazzoni |
Modules/input_parameters.f90
1.178 Modules/read_cards.f90 1.105 | - obsolete FPMD cards removed |
2009-09-07 | |||
14:57 | giannozz |
GUI/PWgui/Makefile
1.11.2.2 GUI/PWgui/Makefile 1.14 | "make doc" updated: user_guide.pdf no longer there |
10:42 | giannozz |
Doc/release-notes
1.11.2.6 PW/input.f90 1.273.2.1 PWCOND/cond_out.f90 1.5.2.1 PWCOND/do_cond.f90 1.45.2.1 PWCOND/transmit.f90 1.21.2.1 | More bugs for 4.1.1 .. |
10:30 | sclauzer |
Doc/release-notes
1.20 PWCOND/cond_out.f90 1.6 PWCOND/do_cond.f90 1.47 PWCOND/transmit.f90 1.23 | BUG FIX: check of lspinorb flag consistency was assuming wrong precedence of .neqv. operator. Small fix to the print out of the scattering energy (when Nchannels=0). GS |
10:12 | paulatto |
PW/input.f90
1.276 | As path calculations (NEB and SMD) do not currently work with low and none disk_io, I've put a check to prevent the user from doing it. Previously the code would stop at second path iteration with very confusing diagonalization errors. LP |
08:35 | giannozz |
CPV/Makefile
1.127 CPV/cpr.f90 1.196 CPV/inner_loop.f90 1.30 Doc/INPUT_CP 1.74 Doc/release-notes 1.19 examples/daily_test 1.12 | CP: one more bug in velocity rescaling; unused file removed; daily test updated |
08:33 | giannozz |
CPV/cpr.f90
1.192.2.2 Doc/INPUT_CP 1.73.2.1 Doc/release-notes 1.11.2.5 | One more bug in velocity rescaling for CP |
2009-09-06 | |||
19:20 | giannozz |
CPV/cp_restart.f90
1.91.2.1 | Last bug fix ported to v.4.1.1 |
17:23 | ccavazzoni |
Modules/input_parameters.f90
1.177 | - "medium" verbosity level added to the list |
17:22 | ccavazzoni |
CPV/chargedensity.f90
1.49 CPV/fromscra.f90 1.61 CPV/input.f90 1.155 CPV/mainvar.f90 1.37 CPV/restart_sub.f90 1.79 | - cleanup of stdout |
17:22 | ccavazzoni |
CPV/cp_restart.f90
1.93 | - BUG FIX. lambda matrix was not read properly upon restart in LSD simulations. The effect of this bug was a small kick on the atoms after every restart. - cleanup of stdout |
2009-09-04 | |||
15:31 | giannozz |
PW/pwscf.f90
1.57 PW/startup.f90 1.46 flib/inpfile.f90 1.11 | Updated startup message with reference (not yet for CP; I think that the startup routine should be the same for PW and CP). By the way: we are leaving the five initial characters of each column blank, for no good reason. Maybe this dates back to the era of punched cards? |
13:47 | giannozz |
tests/check-pw.x.j
1.15 | This shouldn't have been modified in previous commit |
13:40 | giannozz |
CPV/Makefile
1.126 D3/Makefile 1.143 GIPAW/Makefile 1.31 Gamma/Makefile 1.153 Modules/Makefile 1.100 Modules/metagga.f90 1.8 Modules/read_ncpp.f90 1.4 Modules/upf_to_internal.f90 1.17 Modules/vxcgc.f90 1.2 PH/Makefile 1.178 PP/Makefile 1.185 PW/Makefile 1.213 PWCOND/Makefile 1.121 VdW/Makefile 1.31 XSpectra/Makefile 1.8 atomic/Makefile 1.70 atomic/vxcgc.f90 1.12 examples/example14/run_example 1.7 flib/Makefile 1.69 flib/metagga.f90 1.1 flib/radial_gradients.f90 1.1 tests/check-pw.x.j 1.14 | Misplaced routines re-placed, Makefiles updated: Modules/vxccg.f90 split into atomic/vxcgc.f90 and flib/radial_gradients.f90 Modules/metagga.f90 moved to flib/metagga.f90 |
2009-09-02 | |||
14:46 | giannozz |
Doc/user_guide.tex
1.7 | Updated and corrected |
13:06 | giannozz |
upftools/fhi2upf.f90
1.19 | Removed unclear and likely incorrect warning |
13:05 | giannozz |
Doc/release-notes
1.18 | Updated |
13:05 | giannozz |
PW/vcsmd.f90
1.37 | Incorrect check on cell optimization via damped md when constraints were present |
13:04 | giannozz |
CPV/cpr.f90
1.195 | Bug in velocity rescaling fixed |
13:03 | giannozz |
Doc/release-notes
1.11.2.4 | Second attempt |
13:02 | giannozz |
CPV/cpr.f90
1.192.2.1 PW/vcsmd.f90 1.35.4.1 | More 4.1 fixes (see Doc/release-notes) |
2009-08-31 | |||
20:38 | giannozz |
Doc/release-notes
1.11.2.3 GIPAW/gipaw_module.f90 1.31.2.1 PH/dvpsi_e.f90 1.35.2.1 PH/phq_init.f90 1.49.2.1 PH/setlocq.f90 1.11.2.1 examples/environment_variables 1.13.2.1 | ore patches for 4.1.1 |
18:56 | giannozz |
GIPAW/gipaw_module.f90
1.34 | environment variable ESPRESSO_TMPDIR is caught by gipaw as well; I don't see any reason not to have the same behavior as the other codes |
12:05 | paulatto |
examples/environment_variables
1.14 | Double declaration of PARA_PREFIX could easily confuse users. LP |
2009-08-30 | |||
09:49 | ccavazzoni |
CPV/cpr.f90
1.194 | - again verbosity |
09:33 | ccavazzoni |
CPV/chargedensity.f90
1.48 CPV/cp_emass.f90 1.5 CPV/cplib.f90 1.187 CPV/cprsub.f90 1.107 CPV/exch_corr.f90 1.46 CPV/potentials.f90 1.61 | - some verbosity issues fixed |
2009-08-29 | |||
21:44 | ccavazzoni |
PW/sum_band.f90
1.85 | - fix of recent update |
2009-08-28 | |||
10:45 | ccavazzoni |
PW/diropn.f90
1.17 | - added DIRECT_IO_FACTOR for SX NEC computers |
10:41 | ccavazzoni |
PW/sum_band.f90
1.84 | - more OpenMP parallelization thanks to Harald Klimach |
10:35 | ccavazzoni |
PW/pw_restart.f90
1.114 | - more OPENMP parallelization - two nested loops substitute by a lookup table for better performance thanks to Harald Klimach |
10:34 | ccavazzoni |
PW/vloc_psi.f90
1.20 | - more OPENMP parallelization thanks to Harald Klimach |
2009-08-26 | |||
15:43 | ccavazzoni |
PW/qvan2.f90
1.22 | - numerical issue fixed - OpenMP parallelization |
09:22 | giannozz |
Doc/release-notes
1.11.2.2 PW/add_efield.f90 1.21.2.1 PW/compute_dip.f90 1.21.2.1 | Minor bug with electric fields |
09:03 | degironc |
PW/add_efield.f90
1.24 PW/compute_dip.f90 1.22 | small error corrected in the definition of the argument of the saw-tooth potential for slab calculationo with E-field. the "physical" dimensions of the R-space grid are nr1,nr2,nr3 NOT nrx1,nrx2,nrx3 stefano |
2009-08-25 | |||
14:39 | ccavazzoni |
PW/sum_band.f90
1.83 | - loops computing square module of psi moved to a subroutine, this is because some compiler (e.g. NEC compiler) was not able to properly vectorize and parallelize the loop giving very bad performance. |
2009-08-23 | |||
10:38 | giannozz |
PH/addusddens.f90
1.24 PH/dvpsi_e.f90 1.38 PH/solve_e.f90 1.74 PH/solve_e2.f90 1.32 PH/solve_e_fpol.f90 1.21 PH/solve_linter.f90 1.87 | Minor changes to allow calculations with local potentials only |
09:06 | ccavazzoni |
Modules/ptoolkit.f90
1.71 | - duplicated subroutines removed |
2009-08-22 | |||
10:24 | paulatto |
PW/stop_run.f90
1.28 Modules/io_files.f90 1.43 | Inserted iuntmp=90 to be used for closing and deleting files at the end of calculation (previously unit=4 was hardcoded and could possibly conflict with other parts of code) LP |
2009-08-21 | |||
15:44 | giannozz |
PH/phq_init.f90
1.51 PH/setlocq.f90 1.13 | Patch for Coulomb potential in phonon calculations |
15:44 | giannozz |
configure
1.186 configure.ac 1.169 install/configure 1.186 install/configure.ac 1.169 | Misspell corrected |
14:55 | giannozz |
Makefile
1.143.2.1 CPV/ortho.f90 1.39.2.1 Doc/Makefile 1.7.2.1 Doc/developer_man.tex 1.1.2.1 Doc/release-notes 1.11.2.1 Doc/user_guide.tex 1.1.2.1 GUI/Guib/lib/tclIndex 1.8.2.1 GUI/Guib/lib/tclUtils.tcl 1.15.4.1 GUI/Guib/lib/tkUtils.tcl 1.8.4.1 GUI/Guib/src/gui.itcl 1.11.2.1 GUI/PWgui/INSTALL 1.11.2.1 GUI/PWgui/Makefile 1.11.2.1 GUI/PWgui/doc/pwdocs/Makefile 1.13.2.1 GUI/PWgui/doc/pwdocs/htmlise.sh 1.5.2.1 GUI/PWgui/pwgui_vfs/Makefile 1.6.4.1 GUI/PWgui/pwgui_vfs/darwin-ppc.sh 1.4.4.1 GUI/PWgui/pwgui_vfs/linux-x86.sh 1.4.4.1 GUI/PWgui/pwgui_vfs/linux-x86_64.sh 1.2.4.1 GUI/PWgui/pwgui_vfs/win32.sh 1.4.4.1 Modules/fft_parallel.f90 1.9.2.1 Modules/fft_scalar.f90 1.59.2.1 Modules/functionals.f90 1.34.2.1 Modules/mp_base.f90 1.8.2.1 Modules/version.f90 1.18.2.1 PP/epsilon.f90 1.14.4.1 PW/mix_rho.f90 1.85.2.1 PW/realus.f90 1.37.2.1 PW/update_pot.f90 1.63.2.1 dev-tools/release.sh 1.6.2.1 doc-def/INPUT_PH.def 1.8.2.1 doc-def/INPUT_PP.def 1.2.2.1 include/defs.h.README 1.28.2.1 iotk/include/iotk_auxmacros.h 1.5.4.1 iotk/include/iotk_auxmacros.spp 1.4.4.1 iotk/include/iotk_config.h 1.13.2.1 iotk/include/iotk_config.h.in 1.2.2.1 iotk/src/iotk_scan.f90 1.9.4.1 iotk/src/iotk_scan.spp 1.7.4.1 upftools/casino2upf.f90 1.3.2.1 upftools/fhi2upf.f90 1.16.4.1 | First and hopefully last batch of fixes for 4.1.1 |
14:41 | paulatto |
PP/plot_io.f90
1.16 | Formally uncorrect (although usually harmless) array size removed LP |
2009-08-20 | |||
13:24 | ccavazzoni |
configure
1.185 configure.ac 1.168 configure.msg.in 1.4 make.sys.in 1.49 install/configure 1.185 install/configure.ac 1.168 install/configure.msg.in 1.4 install/make.sys.in 1.49 | - better support for SCALAPACK library. Now to build QE with SCALAPACK on SP6 you can simply configure it like that: module load blacs scalapack ./configure --with-scalapack In general confugure now looks for environment variable SCALAPACK_LIB and BLACS_LIB which are the standard on many systems |
2009-08-19 | |||
20:09 | giannozz |
Modules/mp_base.f90
1.11 | The pathscale compiler doesn't like routine "synchronize", apparently due to a name conflict. "synchronize" renamed to a less generic "mp_synchronize" |
2009-08-15 | |||
09:08 | ccavazzoni |
PW/update_pot.f90
1.66 | - memory leakage fixed. |
2009-08-14 | |||
16:13 | dceresoli |
GIPAW/suscept_crystal.f90
1.24 | Nicer output. (D.C.) |
16:10 | dceresoli |
PW/read_file.f90
1.82 GIPAW/gipaw_main.f90 1.13 GIPAW/gipaw_module.f90 1.33 GIPAW/init_gipaw_2.f90 1.3 GIPAW/init_us_2_no_phase.f90 1.7 | Workaround: NMR calculations when ibrav=0 and celldm(1) is small. Now it's perfect. (D.C.) |
2009-08-10 | |||
10:16 | marsamos |
PP/projwfc.f90
1.85 | added flag for dos with gww in projwfc |
2009-08-08 | |||
08:57 | marsamos |
pseudo/H.pbe-rrkjus.UPF
1.1 pseudo/Si.pz-rrkj.UPF 1.1 | Added pseudo needed by GWW examples |
08:44 | marsamos |
configure
1.184 install/configure 1.184 configure.ac 1.167 install/configure.ac 1.167 | Forgot to change configure after a test on iflag |
2009-08-07 | |||
13:36 | marsamos |
configure
1.183 install/configure 1.183 | same as for configure.ac |
13:35 | marsamos |
configure.ac
1.166 install/configure.ac 1.166 | full path to local copy of lapack and blas (using $topdir) |
12:45 | marsamos |
PH/cgsolve_all_imfreq.f90
1.2 | authorship of cgsolve_all_imfreq |
12:43 | marsamos |
PH/Makefile
1.177 PH/cgsolve_all_imfreq.f90 1.1 PH/make.depend 1.64 | added cgsolve_all_imfreq needed by GWW. Modified make.depend Makefile according to this new file |
12:03 | marsamos |
makedeps.sh
1.39 install/makedeps.sh 1.39 | added dependencies search for GWW in makedeps.sh |
12:01 | marsamos |
Makefile
1.146 | Option gww calculation added to QE Makefile |
2009-08-06 | |||
14:35 | marsamos |
PW/clean_pw.f90
1.60 PW/ggen.f90 1.23 PW/make.depend 1.133 PW/new_occ.f90 1.3 PW/realus.f90 1.40 PW/wannier_clean.f90 1.4 | in realus.f90 : added routines from GWW group fix clean_pw.f90 and wannier_clean (use_wannier part) in new_occ.f90 : first_available_band set to INTEGER (else not compiling) |
10:07 | degironc |
PW/clean_pw.f90
1.59 PW/wannier_clean.f90 1.3 | fix for the case use_wannier=.false but lda+u or one_ato_occupatios =.true.
in these case the atwfc and satwfs files should be kept for later use. stefano |
2009-08-05 | |||
15:14 | ccavazzoni |
Modules/stick_base.f90
1.25 | - sticks/pencils distribution report, now display only min max and total number of sticks |
13:54 | ccavazzoni |
CPV/cp_fpmd.f90
1.54 | - when reporting G vectors distribution code now displays only min max and average number of G vectors per processors |
13:47 | dceresoli |
PW/diropn.f90
1.16 | This is to avoid overflow in the record lenght, for very large systems or with a lot of bands. Courtesy of Nicolas Poilvert. (D.C.) |
10:42 | kokalj |
GUI/PWgui/modules/pw/pw.tcl
1.23 | the following tabs were renamed: "Lattice & Atomic data" --> "Lattice & Atoms" "K-point data" --> "K-points" |
2009-08-04 | |||
15:11 | ccavazzoni |
Modules/parallel_include.f90
1.7 | - compatibility with odd compilers |
15:01 | giannozz |
Modules/parallel_include.f90
1.6 | Oops...incorrect syntax |
14:48 | giannozz |
CPV/para.f90
1.53 | Oops...Definition of DP was coming from parallel_include, but I have removed it because it seemed to me misplaced |
14:43 | ccavazzoni |
CPV/vol_clu.f90
1.8 | - fix of a wrong recent clenup |
14:36 | giannozz |
PW/Makefile
1.212 PW/para.f90 1.39 PWCOND/Makefile 1.120 VdW/Makefile 1.30 XSpectra/Makefile 1.7 include/defs.h.README 1.31 | Removed SHMEM, Makefiles and make.depend updated; lenght => length ; misc Second attempt - for some reason the cvs on qe-forge more often than not doesn't complete the job |
14:34 | giannozz |
configure
1.182 install/configure 1.182 configure.ac 1.165 CPV/Makefile 1.125 D3/Makefile 1.142 Doc/release-notes 1.17 EE/Makefile 1.3 install/configure.ac 1.165 GIPAW/Makefile 1.30 Gamma/Makefile 1.152 Modules/Makefile 1.99 Modules/io_files.f90 1.42 Modules/make.depend 1.68 Modules/mp.f90 1.43 Modules/mp_base.f90 1.10 Modules/mp_global.f90 1.34 Modules/parallel_include.f90 1.5 Modules/ptoolkit.f90 1.70 Modules/shmem_include.f90 1.4 Modules/stick_base.f90 1.24 PH/Makefile 1.176 PH/phcom.f90 1.49 PP/Makefile 1.184 | Removed SHMEM, Makefiloes and make.depend updated; lenght => length ; misc |
13:30 | ccavazzoni |
CPV/ortho.f90
1.41 | - bug fix, wrong dimension for lsd simulations |
2009-08-03 | |||
15:48 | giannozz |
GIPAW/stop_code.f90
1.2 Modules/mp.f90 1.42 PH/stop_ph.f90 1.17 PP/pw2gw.f90 1.22 PP/stop_pp.f90 1.10 PW/close_files.f90 1.12 PW/startup.f90 1.45 PW/stop_run.f90 1.27 VdW/stop_vdw.f90 1.2 | Last remains of T3E support removed |
14:33 | kokalj |
GUI/Guib/src/gui.itcl
1.12 | finally figured out how to do a mouse-wheel scrolling over a multiple widgets |
14:22 | kokalj |
GUI/Guib/lib/tkUtils.tcl
1.10 | oops |
14:10 | kokalj |
GUI/Guib/lib/tclIndex
1.9 GUI/Guib/lib/tclUtils.tcl 1.16 GUI/Guib/lib/tkUtils.tcl 1.9 | Updating tclu and tku packages: finally figured out how to do a mouse-wheel scrolling over a multiple widgets. |
11:29 | kokalj |
GUI/PWgui/INSTALL
1.12 | small update |
11:25 | kokalj |
GUI/PWgui/Makefile
1.13 | small update |
11:24 | kokalj |
GUI/PWgui/doc/pwdocs/Makefile
1.15 GUI/PWgui/doc/pwdocs/htmlise.sh 1.6 | simplifying the makefile: majority of work is now done by toplevel "make doc" target and Doc/Makefile and doc-def/Makefile. |
10:47 | kokalj |
Doc/Makefile
1.11 Doc/developer_man.tex 1.4 Doc/user_guide.tex 1.6 | - adopting the tex files so that latex2html can make a decent job - also properly accouting for the dependencies in Makefile: latex2html program needs compiled tex file (it reads the aux file) |
09:18 | giannozz |
D3/allocate_d3.f90
1.8 D3/bcast_d3_input.f90 1.15 D3/ch_psi_all2.f90 1.11 D3/close_open.f90 1.11 D3/d0rhod2v.f90 1.21 D3/d3_exc.f90 1.19 D3/d3_init.f90 1.21 D3/d3_readin.f90 1.25 D3/d3_recover.f90 1.7 D3/d3_setup.f90 1.34 D3/d3_summary.f90 1.22 D3/d3_symdyn.f90 1.10 D3/d3_symdynph.f90 1.8 D3/d3_valence.f90 1.11 D3/d3dyn_cc.f90 1.15 D3/d3ionq.f90 1.12 D3/d3matrix.f90 1.16 D3/d3toten.f90 1.19 D3/d3vrho.f90 1.20 D3/davcio_drho2.f90 1.15 D3/dpsi_corr.f90 1.6 D3/dpsidpsidv.f90 1.12 D3/dpsidvdpsi.f90 1.14 D3/dqrhod2v.f90 1.20 D3/drho_cc.f90 1.8 D3/drho_drc.f90 1.16 D3/drhod2v.f90 1.7 D3/dvdpsi.f90 1.15 D3/dvscf.f90 1.11 D3/gen_dpdvp.f90 1.13 D3/gen_dwfc.f90 1.7 D3/incdrhoscf2.f90 1.15 D3/make.depend 1.27 D3/psymd0rho.f90 1.12 D3/qstar_d3.f90 1.9 D3/read_ef.f90 1.7 D3/rotate_and_add_d3.f90 1.8 D3/set_d3irr.f90 1.10 D3/set_efsh.f90 1.14 D3/set_sym_irr.f90 1.13 D3/solve_linter_d3.f90 1.21 D3/sym_def1.f90 1.9 D3/symd0rho.f90 1.9 D3/trntnsc_3.f90 1.7 D3/write_aux.f90 1.6 D3/writed3dyn_5.f90 1.9 Doc/developer_man.tex 1.3 Doc/release-notes 1.16 Doc/user_guide.tex 1.5 GIPAW/cgsolve_all.f90 1.4 Gamma/a_h.f90 1.21 Gamma/cg_readin.f90 1.39 Gamma/cg_setup.f90 1.31 Gamma/cgsolve.f90 1.13 Gamma/d2ion.f90 1.16 Gamma/dgradcorr.f90 1.10 Gamma/dielec.f90 1.12 Gamma/drhodv.f90 1.9 Gamma/dvb_cc.f90 1.7 Gamma/dvpsi_e.f90 1.21 Gamma/dvpsi_kb.f90 1.25 Gamma/dyndiar.f90 1.11 Gamma/dynmat_init.f90 1.7 Gamma/dynmatcc.f90 1.25 Gamma/generate_dynamical_matrix.f90 1.8 Gamma/generate_effective_charges.f90 1.8 Gamma/h_h.f90 1.14 Gamma/macro.f90 1.6 Gamma/make.depend 1.22 Gamma/phcg.f90 1.22 Gamma/pw_dot.f90 1.10 Gamma/rhod2vkb.f90 1.22 Gamma/solve_e.f90 1.18 Gamma/solve_ph.f90 1.21 Gamma/writedyn.f90 1.10 PH/add_dkmds.f90 1.17 PH/add_for_charges.f90 1.20 PH/add_zstar_ue.f90 1.18 PH/add_zstar_ue_us.f90 1.17 PH/addcore.f90 1.12 PH/adddvepsi_us.f90 1.15 PH/adddvscf.f90 1.14 PH/addnlcc.f90 1.23 PH/addnlcc_zstar_eu_us.f90 1.18 PH/addusdbec.f90 1.19 PH/addusdbec_nc.f90 1.10 PH/addusddens.f90 1.23 PH/addusddense.f90 1.17 PH/addusdynmat.f90 1.18 PH/addusldos.f90 1.16 PH/allocate_phq.f90 1.26 PH/apply_dpot.f90 1.2 PH/bcast_ph_input.f90 1.35 PH/bcast_ph_input1.f90 1.8 PH/cch_psi_all.f90 1.7 PH/cgsolve_all.f90 1.16 PH/ch_psi_all.f90 1.16 PH/check_restart_recover.f90 1.3 PH/chi_test.f90 1.7 PH/compute_alphasum.f90 1.19 PH/compute_becalp.f90 1.15 PH/compute_becsum_ph.f90 1.7 PH/compute_drhous.f90 1.20 PH/compute_drhous_nc.f90 1.6 PH/compute_dvloc.f90 1.12 PH/compute_nldyn.f90 1.18 PH/compute_vsgga.f90 1.5 PH/compute_weight.f90 1.13 PH/d2ionq.f90 1.13 PH/davcio_drho.f90 1.17 PH/dgradcorr.f90 1.9 PH/dhdrhopsi.f90 1.17 PH/dielec.f90 1.23 PH/dielec_test.f90 1.9 PH/drho.f90 1.31 PH/drhodv.f90 1.21 PH/drhodvloc.f90 1.15 PH/drhodvnl.f90 1.18 PH/drhodvus.f90 1.21 PH/dv_of_drho.f90 1.21 PH/dvanqq.f90 1.30 PH/dvkb3.f90 1.14 PH/dvpsi_e.f90 1.37 PH/dvpsi_e2.f90 1.14 PH/dvqpsi_us.f90 1.21 PH/dvqpsi_us_only.f90 1.17 PH/dyndia.f90 1.9 PH/dynmat.f90 1.3 PH/dynmat0.f90 1.15 PH/dynmat_us.f90 1.29 PH/dynmatcc.f90 1.20 PH/dynmatrix.f90 1.44 PH/ef_shift.f90 1.22 PH/el_opt.f90 1.14 PH/elphon.f90 1.40 PH/find_mode_sym.f90 1.15 PH/generate_dynamical_matrix_c.f90 1.2 PH/generate_effective_charges_c.f90 1.5 PH/gmressolve_all.f90 1.6 PH/h_psiq.f90 1.16 PH/hdiag.f90 1.8 PH/incdrhoscf.f90 1.20 PH/incdrhoscf_nc.f90 1.6 PH/incdrhous.f90 1.19 PH/incdrhous_nc.f90 1.8 PH/io_pattern.f90 1.16 PH/localdos.f90 1.28 PH/make.depend 1.63 PH/matdyn.f90 1.17 PH/mode_group.f90 1.4 PH/newdq.f90 1.24 PH/orthogonalize.f90 1.5 PH/pcgreen.f90 1.14 PH/ph_restart.f90 1.13 PH/phonon.f90 1.91 PH/phq_init.f90 1.50 PH/phq_readin.f90 1.83 PH/phq_recover.f90 1.27 PH/phq_setup.f90 1.57 PH/phq_summary.f90 1.39 PH/phqscf.f90 1.27 PH/polariz.f90 1.8 PH/psidspsi.f90 1.18 PH/psym_dmag.f90 1.6 PH/psym_dmage.f90 1.6 PH/psymdvscf.f90 1.13 PH/psyme.f90 1.13 PH/psyme2.f90 1.8 PH/punch_plot_e.f90 1.24 PH/punch_plot_ph.f90 1.21 PH/q2qstar_ph.f90 1.9 PH/q2r.f90 1.4 PH/raman.f90 1.11 PH/raman_mat.f90 1.13 PH/random_matrix.f90 1.11 PH/rigid.f90 1.8 PH/rotate_and_add_dyn.f90 1.8 PH/save_ph_input.f90 1.3 PH/set_asr_c.f90 1.2 PH/set_defaults_pw.f90 1.20 PH/set_drhoc.f90 1.20 PH/set_dvscf.f90 1.6 PH/set_int12_nc.f90 1.5 PH/set_irr.f90 1.17 PH/set_irr_mode.f90 1.12 PH/set_irr_nosym.f90 1.11 PH/setlocq.f90 1.12 PH/setup_dgc.f90 1.18 PH/sgam_ph.f90 1.5 PH/smallgq.f90 1.9 PH/solve_e.f90 1.73 PH/solve_e2.f90 1.31 PH/solve_e_fpol.f90 1.20 PH/solve_e_nscf.f90 1.6 PH/solve_linter.f90 1.86 PH/star_q.f90 1.25 PH/summarize.f90 1.2 PH/sym_and_write_zue.f90 1.18 PH/sym_def.f90 1.11 PH/sym_dmag.f90 1.6 PH/sym_dmage.f90 1.4 PH/sym_elop.f90 1.5 PH/symdvscf.f90 1.13 PH/symdyn_munu.f90 1.8 PH/symdynph_gq.f90 1.9 PH/syme.f90 1.14 PH/syme2.f90 1.7 PH/symm.f90 1.5 PH/symram.f90 1.4 PH/tra_write_matrix.f90 1.9 PH/transform_alphasum_nc.f90 1.2 PH/transform_alphasum_so.f90 1.3 PH/transform_dbecsum_nc.f90 1.3 PH/transform_dbecsum_so.f90 1.3 PH/transform_int_nc.f90 1.2 PH/transform_int_so.f90 1.2 PH/trntnsc.f90 1.7 PH/trntnsr_3.f90 1.3 PH/write_rec.f90 1.6 PH/zstar_eu.f90 1.27 PH/zstar_eu_us.f90 1.28 PP/add_shift_cc.f90 1.16 PP/add_shift_lc.f90 1.5 PP/add_shift_us.f90 1.9 PP/addusdens1d.f90 1.18 PP/atomic_wfc_nc_proj.f90 1.8 PP/average.f90 1.30 PP/bands.f90 1.54 PP/cgracsc.f90 1.11 PP/chdens.f90 1.67 PP/compute_ppsi.f90 1.5 PP/compute_sigma_avg.f90 1.11 PP/cubicspinsym.f90 1.4 PP/d_matrix_nc.f90 1.5 PP/d_matrix_so.f90 1.6 PP/dipole.f90 1.15 PP/do_initial_state.f90 1.11 PP/do_shift_ew.f90 1.8 PP/dos.f90 1.39 PP/elf.f90 1.23 PP/hexspinsym.f90 1.3 PP/initial_state.f90 1.10 PP/local_dos.f90 1.38 PP/local_dos1d.f90 1.20 PP/local_dos_mag.f90 1.7 PP/make.depend 1.42 PP/plan_avg.f90 1.28 PP/plotband.f90 1.31 PP/plotproj.f90 1.4 PP/plotrho.f90 1.24 PP/poormanwannier.f90 1.27 PP/postproc.f90 1.39 PP/projwfc.f90 1.84 PP/punch_plot.f90 1.45 PP/pw2casino.f90 1.52 PP/pw2gw.f90 1.21 PP/pw2wannier90.f90 1.41 PP/pw_export.f90 1.30 PP/qexml.f90 1.14 PP/smallgk.f90 1.2 PP/stm.f90 1.28 PP/sym_band.f90 1.19 PP/voronoy.f90 1.24 PP/wannier_ham.f90 1.6 PP/wannier_hamiltonians.f90 1.3 PP/wannier_plot.f90 1.4 PP/wfdd.f90 1.11 PP/write_p_avg.f90 1.7 PWCOND/allocate_cond.f90 1.14 PWCOND/compbs.f90 1.15 PWCOND/compbs_2.f90 1.12 PWCOND/cond_restart.f90 1.2 PWCOND/do_cond.f90 1.46 PWCOND/eigenchnl.f90 1.6 PWCOND/form_zk.f90 1.6 PWCOND/four.f90 1.14 PWCOND/free_mem.f90 1.7 PWCOND/gep_x.f90 1.9 PWCOND/gramsh.f90 1.6 PWCOND/hev_ab.f90 1.5 PWCOND/init_gper.f90 1.9 PWCOND/jbloch.f90 1.11 PWCOND/kbloch.f90 1.8 PWCOND/local.f90 1.19 PWCOND/make.depend 1.23 PWCOND/openfil_cond.f90 1.3 PWCOND/poten.f90 1.17 PWCOND/rotproc.f90 1.14 PWCOND/save_cond.f90 1.7 PWCOND/scat_states_plot.f90 1.5 PWCOND/scatter_forw.f90 1.16 PWCOND/summary_band.f90 1.9 PWCOND/transmit.f90 1.22 VdW/dvpsi_e.f90 1.12 VdW/solve_e.f90 1.19 XSpectra/init_xspectra_ldau.f90 1.5 XSpectra/lr_sm1_psi.f90 1.2 XSpectra/make.depend 1.4 XSpectra/read_file_xspectra.f90 1.3 XSpectra/xspectra.f90 1.12 include/defs.h.README 1.30 | End of this set of not-so-fundamental changes. Summary: 1) no more f_defs.h file to be included in fortran files 2) all CMPLX explicitly defined as CMPLX(...,KIND=dp) 3) blas/lapack names in lowercase (not all of them, actually) 4) documentation accordingly updated (plus unrelated changes to user_guide) |
08:19 | paulatto |
PW/add_efield.f90
1.23 | Added explicit type cast for floating point constants: 1.0 => 1._dp LP |
08:15 | giannozz |
EE/add_boundary.f90
1.3 EE/add_dcc_field.f90 1.4 EE/add_dccdil_forces.f90 1.4 EE/add_ele_corr.f90 1.3 EE/calc_ecomp.f90 1.3 EE/data_structure_coarse.f90 1.2 EE/dvdr_tao.f90 1.5 EE/ee_mod.f90 1.4 EE/gcoarse_mod.f90 1.2 EE/ggen_coarse.f90 1.2 EE/init_ee.f90 1.5 EE/make.depend 1.3 EE/mg_pb_solver.f90 1.2 EE/multiscale.f90 1.2 EE/set_fft_dim_coarse.f90 1.2 EE/set_mltgrid_dim.f90 1.2 EE/setlocalcoul.f90 1.3 EE/v_h_from_rho_r.f90 1.3 EE/write_ee_summary.f90 1.5 EE/writetofile.f90 1.2 GIPAW/apply_p.f90 1.3 GIPAW/apply_vel.f90 1.10 GIPAW/biot_savart.f90 1.4 GIPAW/cgsolve_all.f90 1.3 GIPAW/ch_psi_all.f90 1.9 GIPAW/compute_sigma.f90 1.13 GIPAW/compute_u_kq.f90 1.15 GIPAW/efg.f90 1.16 GIPAW/g_tensor_crystal.f90 1.21 GIPAW/gipaw_main.f90 1.12 GIPAW/gipaw_module.f90 1.32 GIPAW/greenfunction.f90 1.11 GIPAW/init_gipaw_1.f90 1.8 GIPAW/init_gipaw_2.f90 1.2 GIPAW/init_us_2_no_phase.f90 1.6 GIPAW/j_para.f90 1.4 GIPAW/make.depend 1.23 GIPAW/suscept_crystal.f90 1.23 GIPAW/sym_cart_tensor.f90 1.2 GIPAW/symmetrize_field.f90 1.6 GIPAW/test_sum_rule.f90 1.9 GIPAW/write_tensor_field.f90 1.5 VdW/allocate_vdw.f90 1.2 VdW/cegterg.f90 1.5 VdW/ch_psi_all.f90 1.6 VdW/check_v_eff.f90 1.13 VdW/dv_of_drho.f90 1.5 VdW/dvpsi_e.f90 1.11 VdW/incdrhoscf.f90 1.3 VdW/make.depend 1.16 VdW/polariz.f90 1.5 VdW/solve_e.f90 1.18 VdW/vdw.f90 1.9 atomic/make.depend 1.36 | More of the same |
07:29 | giannozz |
CPV/adjef.f90
1.11 CPV/berryion.f90 1.11 CPV/bforceion.f90 1.11 CPV/cg_sub.f90 1.72 CPV/cglib.f90 1.38 CPV/chargedensity.f90 1.47 CPV/chargemix.f90 1.11 CPV/chi2.f90 1.10 CPV/compute_fes_grads.f90 1.29 CPV/compute_scf.f90 1.30 CPV/cp_restart.f90 1.92 CPV/cplib.f90 1.186 CPV/cplib_meta.f90 1.16 CPV/cpr.f90 1.193 CPV/cprstart.f90 1.51 CPV/cprsub.f90 1.106 CPV/dealloc.f90 1.22 CPV/efermi.f90 1.15 CPV/electrons.f90 1.28 CPV/emptystates.f90 1.38 CPV/exch_corr.f90 1.45 CPV/fft.f90 1.34 CPV/forceconv.f90 1.5 CPV/forces.f90 1.38 CPV/fpmdpp.f90 1.24 CPV/fromscra.f90 1.60 CPV/geninv.f90 1.6 CPV/gradrho.f90 1.4 CPV/init_run.f90 1.52 CPV/inner_loop.f90 1.29 CPV/inner_loop_cold.f90 1.17 CPV/input.f90 1.154 CPV/ksstates.f90 1.33 CPV/main_loops.f90 1.22 CPV/mainvar.f90 1.36 CPV/make.depend 1.73 CPV/modules.f90 1.70 CPV/move_electrons.f90 1.33 CPV/nl_base.f90 1.33 CPV/nlcc.f90 1.27 CPV/ortho.f90 1.40 CPV/ortho_base.f90 1.57 CPV/para.f90 1.52 CPV/path_routines.f90 1.24 CPV/phasefactor.f90 1.16 CPV/polarization.f90 1.12 CPV/potentials.f90 1.60 CPV/pseudo_base.f90 1.26 CPV/pseudopot.f90 1.52 CPV/pseudopot_sub.f90 1.17 CPV/read_pseudo.f90 1.78 CPV/restart.f90 1.89 CPV/restart_sub.f90 1.78 CPV/runcp.f90 1.55 CPV/stop_run.f90 1.12 CPV/stress.f90 1.34 CPV/vol_clu.f90 1.7 CPV/wannier.f90 1.36 CPV/wannier_base.f90 1.9 CPV/wave.f90 1.35 CPV/wf.f90 1.54 | Removal of f_efs.h, explicit typing of CMPLX, lowercase blas/lapack |
2009-08-02 | |||
18:39 | giannozz |
Modules/fft_parallel.f90
1.11 Modules/fft_scalar.f90 1.67 | f_defs.h removed, minor updates to the user guide on mixed OpenMP+MPI |
09:48 | ccavazzoni |
Modules/fft_scalar.f90
1.66 | - forgotten "tscale" in ESSL |
07:44 | ccavazzoni |
Modules/fft_parallel.f90
1.10 Modules/fft_scalar.f90 1.65 | - cleanup of FFT+OpenMP stuff ... tested: internal FFTW (__FFTW) + OpenMP, ACML multithread (__ACML), ESSL multithread (__ESSL) In all other cases for hybrid MPI+OpenMP the internal FFTW is recommended . multithreaded internal FFTW is faster than ACML (on opteron dual core) and slower than ESSL . So I would say that for hybrid parallelism use internal FFTW + OpenMP a part where ESSL multithread (esslsmp) are available. |
2009-08-01 | |||
21:02 | giannozz |
upftools/any2upf.f90
1.11 upftools/casino2upf.f90 1.5 upftools/cpmd2upf.f90 1.17 upftools/fhi2upf.f90 1.18 upftools/make.depend 1.13 upftools/ncpp2upf.f90 1.20 upftools/oldcp2upf.f90 1.12 upftools/read_upf_tofile.f90 1.5 upftools/rrkj2upf.f90 1.14 upftools/uspp2upf.f90 1.11 upftools/vdb2upf.f90 1.11 | More of the same... |
20:57 | giannozz |
atomic/export_upf.f90
1.11 atomic/write_upf.f90 1.28 | More of the same (previously forgotten) |
20:55 | giannozz |
clib/c_mkdir.c
1.13 clib/cptimer.c 1.13 clib/stack.c 1.5 | More of the same... |
20:50 | giannozz |
Modules/kind.f90
1.8 atomic/ascheqps_drv.f90 1.7 atomic/chargeps.f90 1.11 atomic/compute_potps.f90 1.5 atomic/compute_potps_new.f90 1.4 atomic/compute_q_3bess.f90 1.3 atomic/gener_pseudo.f90 1.46 atomic/int_0_inf_dr.f90 1.7 atomic/ld1_readin.f90 1.82 atomic/ld1inc.f90 1.44 atomic/paw_type.f90 1.3 atomic/pseudo_q.f90 1.5 atomic/run_test.f90 1.28 atomic/set_rc_rv.f90 1.2 atomic/test_bessel.f90 1.8 atomic/v_of_rho_at.f90 1.3 atomic/write_resultsps.f90 1.23 atomic/write_upf.f90 1.27 flib/atomic_number.f90 1.8 flib/avrec.f90 1.5 | More standardization to the "Quantum ESPRESSO" form |
17:52 | giannozz |
PW/make.depend
1.132 PW/paw_init.f90 1.34 | Oops...it's hot today |
17:48 | giannozz |
PW/a2fmod.f90
1.5 PW/add_bfield.f90 1.15 PW/add_efield.f90 1.22 PW/add_vuspsi.f90 1.15 PW/add_vuspsi_nc.f90 1.7 PW/addusdens.f90 1.31 PW/addusforce.f90 1.27 PW/addusstress.f90 1.21 PW/allocate_fft.f90 1.31 PW/allocate_locpot.f90 1.7 PW/allocate_nlpot.f90 1.49 PW/allocate_wfc.f90 1.23 PW/atomic_rho.f90 1.29 PW/atomic_wfc.f90 1.25 PW/average_pp.f90 1.7 PW/bp_c_phase.f90 1.44 PW/bp_strings.f90 1.9 PW/buffers.f90 1.4 PW/c_bands.f90 1.94 PW/c_phase_field.f90 1.23 PW/ccgdiagg.f90 1.25 PW/cdiagh.f90 1.29 PW/cdiaghg.f90 1.45 PW/cegterg.f90 1.47 PW/cft3.f90 1.22 PW/cft3s.f90 1.36 PW/checkallsym.f90 1.10 PW/clean_pw.f90 1.58 PW/compute_becsum.f90 1.11 PW/compute_fes_grads.f90 1.48 PW/compute_qdipol_so.f90 1.4 PW/compute_rho.f90 1.9 PW/compute_rho_new.f90 1.2 PW/compute_scf.f90 1.61 PW/compute_ux.f90 1.2 PW/d_matrix.f90 1.14 PW/data_structure.f90 1.40 PW/davcio.f90 1.13 PW/deriv_drhoc.f90 1.10 PW/divide_class.f90 1.16 PW/divide_class_so.f90 1.15 PW/divide_et_impera.f90 1.21 PW/dqvan2.f90 1.18 PW/drhoc.f90 1.11 PW/dvloc_of_g.f90 1.13 PW/dynamics_module.f90 1.29 PW/electrons.f90 1.203 PW/eqvect.f90 1.7 PW/ewald.f90 1.16 PW/ewald_dipole.f90 1.13 PW/exx.f90 1.35 PW/exx_loop.f90 1.5 PW/find_group.f90 1.5 PW/force_cc.f90 1.26 PW/force_corr.f90 1.22 PW/force_ew.f90 1.15 PW/force_hub.f90 1.35 PW/force_lc.f90 1.10 PW/force_us.f90 1.34 PW/forces.f90 1.35 PW/forces_bp_efield.f90 1.5 PW/g2_kin.f90 1.3 PW/gen_at_dj.f90 1.19 PW/gen_at_dy.f90 1.18 PW/gen_us_dj.f90 1.26 PW/gen_us_dy.f90 1.23 PW/ggen.f90 1.22 PW/gk_sort.f90 1.17 PW/gradcorr.f90 1.35 PW/h_epsi_her_apply.f90 1.11 PW/h_epsi_her_set.f90 1.19 PW/h_psi.f90 1.42 PW/h_psi_meta.f90 1.6 PW/hinit0.f90 1.25 PW/hinit1.f90 1.16 PW/init_at_1.f90 1.15 PW/init_ns.f90 1.13 PW/init_run.f90 1.39 PW/init_us_1.f90 1.60 PW/init_us_2.f90 1.19 PW/init_vloc.f90 1.19 PW/input.f90 1.275 PW/interpolate.f90 1.12 PW/io_rho_xml.f90 1.14 PW/ions.f90 1.13 PW/irrek.f90 1.10 PW/kpoint_grid.f90 1.20 PW/lchk_tauxk.f90 1.9 PW/make_pointlists.f90 1.16 PW/makov_payne.f90 1.9 PW/memory_report.f90 1.5 PW/mix_pot.f90 1.13 PW/mix_rho.f90 1.87 PW/move_ions.f90 1.75 PW/multable.f90 1.5 PW/new_ns.f90 1.32 PW/new_occ.f90 1.2 PW/newd.f90 1.47 PW/non_scf.f90 1.10 PW/openfil.f90 1.42 PW/ortho_wfc.f90 1.4 PW/orthoatwfc.f90 1.33 PW/para.f90 1.38 PW/paw_init.f90 1.33 PW/paw_onecenter.f90 1.40 PW/potinit.f90 1.64 PW/print_clock_pw.f90 1.36 PW/print_ks_energies.f90 1.4 PW/psymrho.f90 1.12 PW/psymrho_mag.f90 1.5 PW/punch.f90 1.43 PW/pw_restart.f90 1.113 PW/pwcom.f90 1.151 PW/pwscf.f90 1.56 PW/qvan2.f90 1.21 PW/rcgdiagg.f90 1.10 PW/rdiagh.f90 1.9 PW/rdiaghg.f90 1.33 PW/read_conf_from_file.f90 1.23 PW/read_file.f90 1.81 PW/read_pseudo.f90 1.39 PW/realus.f90 1.39 PW/regterg.f90 1.31 PW/remove_atomic_rho.f90 1.14 PW/report_mag.f90 1.13 PW/reset_k_points.f90 1.5 PW/restart_from_file.f90 1.17 PW/rgen.f90 1.8 PW/rotate_wfc.f90 1.15 PW/rotate_wfc_gamma.f90 1.13 PW/rotate_wfc_k.f90 1.5 PW/ruotaijk.f90 1.4 PW/s_psi.f90 1.22 PW/scale_h.f90 1.18 PW/scf_mod.f90 1.25 PW/set_rhoc.f90 1.31 PW/setlocal.f90 1.22 PW/setup.f90 1.168 PW/sgam_at.f90 1.14 PW/sgam_at_mag.f90 1.8 PW/sgama.f90 1.27 PW/startup.f90 1.44 PW/stop_run.f90 1.26 PW/stres_cc.f90 1.25 PW/stres_ewa.f90 1.13 PW/stres_gradcorr.f90 1.15 PW/stres_har.f90 1.18 PW/stres_hub.f90 1.29 PW/stres_knl.f90 1.20 PW/stres_loc.f90 1.30 PW/stres_us.f90 1.29 PW/stress.f90 1.28 PW/struct_fact.f90 1.10 PW/sum_band.f90 1.82 PW/summary.f90 1.77 PW/symme.f90 1.3 PW/symmetrize_at.f90 1.6 PW/symrho.f90 1.8 PW/symrho_mag.f90 1.10 PW/symscalar.f90 1.4 PW/symtns.f90 1.7 PW/symvect.f90 1.6 PW/symz.f90 1.7 PW/transform_becsum_nc.f90 1.2 PW/transform_becsum_so.f90 1.2 PW/trnvecc.f90 1.8 PW/update_pot.f90 1.65 PW/v_of_rho.f90 1.46 PW/vcsmd.f90 1.36 PW/vcsubs.f90 1.23 PW/vhpsi.f90 1.20 PW/vloc_of_g.f90 1.15 PW/vloc_psi.f90 1.19 PW/wannier_check.f90 1.3 PW/wannier_clean.f90 1.2 PW/wannier_enrg.f90 1.3 PW/wannier_init.f90 1.3 PW/wannier_occ.f90 1.3 PW/wannier_proj.f90 1.3 PW/weights.f90 1.4 PW/wfcinit.f90 1.64 PW/write_ns.f90 1.16 | More cleanup: spelling of Quantum ESPRESSO, CMPLX explicitly cast, f_defs.h removed, a few REAL transformed into DBLE. Note that my previos statement about REAL is overblown: REAl(C) is perfectly safe if C is a double precision complex number. All changes should be safe. |
17:28 | giannozz |
Modules/ptoolkit.f90
1.69 | There were a few occurrences of REAL(something) with no explicit cast, i.e. REAL(something,kind=DP). This is dangerous: REAL truncates to single precision. DBLE should be used instead: it is what is used everywhere in the rest of the code and unlike REAL can be easily localized using grep |
14:52 | dalcorso |
PH/addnlcc.f90
1.22 PH/addnlcc_zstar_eu_us.f90 1.17 PH/dgradcorr.f90 1.8 PH/dv_of_drho.f90 1.20 | Cleanup. |
14:39 | giannozz |
upftools/casino2upf.f90
1.4 | Gfortran hack added (should be needed only for gfortran 4.1) |
14:26 | giannozz |
Modules/atom.f90
1.16 Modules/basic_algebra_routines.f90 1.23 Modules/bfgs_module.f90 1.67 Modules/cell_base.f90 1.57 Modules/check_stop.f90 1.18 Modules/clocks.f90 1.33 Modules/constants.f90 1.36 Modules/constraints_module.f90 1.51 Modules/control_flags.f90 1.84 Modules/dspev_drv.f90 1.10 Modules/electrons_base.f90 1.41 Modules/energies.f90 1.23 Modules/error_handler.f90 1.3 Modules/fft_base.f90 1.48 Modules/input_parameters.f90 1.176 Modules/io_files.f90 1.41 Modules/ions_base.f90 1.50 Modules/make.depend 1.67 Modules/metadyn_base.f90 1.18 Modules/metadyn_io.f90 1.10 Modules/metadyn_vars.f90 1.7 Modules/metagga.f90 1.7 Modules/mp_base.f90 1.9 Modules/mp_wave.f90 1.18 Modules/parameters.f90 1.39 Modules/parser.f90 1.27 Modules/path_base.f90 1.70 Modules/path_formats.f90 1.12 Modules/path_io_routines.f90 1.44 Modules/path_opt_routines.f90 1.31 Modules/path_reparametrisation.f90 1.13 Modules/path_variables.f90 1.30 Modules/pseudo_types.f90 1.42 Modules/ptoolkit.f90 1.68 Modules/random_numbers.f90 1.8 Modules/read_cards.f90 1.104 Modules/read_namelists.f90 1.188 Modules/read_ncpp.f90 1.3 Modules/read_upf_v1.f90 1.6 Modules/read_upf_v2.f90 1.16 Modules/read_uspp.f90 1.23 Modules/splinelib.f90 1.9 Modules/upf.f90 1.9 Modules/upf_to_internal.f90 1.16 Modules/version.f90 1.19 Modules/wannier.f90 1.8 Modules/wannier_new.f90 1.3 Modules/wave_base.f90 1.23 Modules/wrappers.f90 1.3 Modules/write_upf_v2.f90 1.11 Modules/xml_input.f90 1.3 Modules/xml_io_base.f90 1.84 Modules/zhpev_drv.f90 1.7 | Cleanup: uniform spelling for "Quantum ESPRESSO", removal of f_defs.h, CMPLX is explicitly typed, blas/lapack are lowercase (consistently with the convention: FORTRAN COMMANDS = uppercase, all the rest lowercase) |
13:41 | giannozz |
flib/capital.f90
1.3 flib/dylmr2.f90 1.5 flib/erf.f90 1.9 flib/invmat.f90 1.6 flib/invmat_complex.f90 1.2 flib/make.depend 1.16 flib/remove_tot_torque.f90 1.2 flib/sph_bes.f90 1.18 flib/ylmr2.f90 1.11 | There isn't any good reason to keep including f_defs.h in fortran files: preprocessing of cmplx is not really needed; preprocessing of blas and lapack routine names is no longer complete (there are lowercase blas and lapack) and no longer needed anyway (no more old-stile cray and nec, no more problems on PCs with underscores) |
12:27 | ccavazzoni |
iotk/include/iotk_auxmacros.h
1.6 iotk/include/iotk_auxmacros.spp 1.5 iotk/include/iotk_config.h 1.14 iotk/include/iotk_config.h.in 1.3 iotk/src/iotk_scan.f90 1.10 iotk/src/iotk_scan.spp 1.8 | - new workaround for XLF 12.1 for linux |
06:57 | dalcorso |
PH/dynmatrix.f90
1.43 | Missing variable in yesterday commit. |
2009-07-31 | |||
16:51 | dalcorso |
PH/incdrhous.f90
1.18 | Cleanup. |
16:49 | dalcorso |
PH/dynmatrix.f90
1.42 PH/generate_effective_charges_c.f90 1.4 PH/set_defaults_pw.f90 1.19 | Further cleanup of the zstar output. |
16:36 | giannozz |
CPV/cglib.f90
1.37 CPV/cplib.f90 1.185 CPV/forces.f90 1.37 CPV/runcp.f90 1.54 GIPAW/compute_sigma.f90 1.12 PH/find_mode_sym.f90 1.14 PH/matdyn.f90 1.16 PP/wfdd.f90 1.10 PW/forces_bp_efield.f90 1.4 PW/gradcorr.f90 1.34 PW/orthoatwfc.f90 1.32 PW/v_of_rho.f90 1.45 VdW/solve_e.f90 1.17 XSpectra/init_xspectra_ldau.f90 1.4 atomic/c6_tfvw.f90 1.11 flib/linpack.f90 1.5 | There were a few occurrences of "cmplx(a,b)" (lowercase, not preprocessed). This is a very bad thing since the result is returned in single precision. |
15:05 | dalcorso |
PH/Makefile
1.175 PH/dielec.f90 1.22 PH/summarize.f90 1.1 PH/sym_and_write_zue.f90 1.17 PH/write_epsilon_and_zeu.f90 1.10 PH/zstar_eu.f90 1.26 | Cleanup of the phonon code. epsilon and zstar are written by only one routine. |
12:57 | dalcorso |
PH/compute_nldyn.f90
1.17 PH/drhodvnl.f90 1.17 PH/dvpsi_e.f90 1.36 PH/dvqpsi_us_only.f90 1.16 PH/dynmat_us.f90 1.28 PW/Makefile 1.211 PW/compute_deff.f90 1.1 PW/force_us.f90 1.33 PW/stres_us.f90 1.28 | Cleanup of the spin-orbit part of the code. Shortening of a few routines. |
2009-07-30 | |||
16:11 | dalcorso |
doc-def/INPUT_PH.def
1.11 | The explanation of the ph.x grid splitting updated. |
15:55 | dalcorso |
PW/allocate_fft.f90
1.30 PW/pwcom.f90 1.150 | Small change. |
15:47 | dalcorso |
Modules/input_parameters.f90
1.175 Modules/read_namelists.f90 1.187 PW/Makefile 1.210 PW/allocate_wfc.f90 1.22 PW/input.f90 1.274 PW/new_occ.f90 1.1 PW/openfil.f90 1.41 PW/pwcom.f90 1.149 PW/sum_band.f90 1.81 PW/wfcinit.f90 1.63 | Introduced a new input variable: one_atom_occupations. If .true. the occupations 'from_input', specify the occupations of the initial atomic wavefunctions. The bands are occupied according to their projections on the initial atomic wavefunctions. Used to simulate isolated (possibly nonspherical) atoms. |
12:45 | dalcorso |
atomic/atomic_paw.f90
1.39 atomic/compute_q_3bess.f90 1.2 atomic/gener_pseudo.f90 1.45 atomic/import_upf.f90 1.6 atomic/ld1_readin.f90 1.81 atomic/run_pseudo.f90 1.30 | Added the possibility to generate PAW dataset with rel=2 (still experimental). Sligthly different r->0 behaviour in PSQ pseudization. |
12:35 | ccavazzoni |
PW/diropn.f90
1.15 PW/paw_onecenter.f90 1.39 | - trailing blaks were causing problems on NEC SX compiler. thanks to Harald Klimach |
11:49 | dalcorso |
atomic/chargeps.f90
1.10 | Check for negative pseudo-charge extended also to US-PP. |
2009-07-29 | |||
16:01 | ccavazzoni |
Modules/fft_scalar.f90
1.64 | - more on FFT driver for NEC SX machines. Thanks to Harald Klimach (HLRS) |
15:17 | ccavazzoni |
Modules/fft_scalar.f90
1.63 | - OpenMP driver for ESSL that relys only on internal multithreading of ESSL. No explicit OpenMP directives are used, it should then be safe to use OpenMP and esslsmp together. At least on BlueGene/P it works. |
15:05 | giannozz |
Doc/release-notes
1.15 Doc/user_guide.tex 1.4 | QE paper updated with all names |
15:05 | giannozz |
TODO
1.103 configure 1.181 configure.ac 1.164 install/configure 1.181 install/configure.ac 1.164 | Better (or less bad) configure support for openmp |
14:27 | giannozz |
doc-def/INPUT_PH.def
1.10 doc-def/INPUT_PP.def 1.3 | I don't think pp.x can produce 1d plots for Xcrysedn |
13:02 | ccavazzoni |
PW/paw_onecenter.f90
1.38 | - better omp syntax... guess what... the old one was causing an internal compiler error with ifort 10.1 |
12:53 | giannozz |
include/defs.h.README
1.29 | Documentation on valid preprocessing flags updated |
12:39 | ccavazzoni |
PW/ewald_dipole.f90
1.12 | - more optimizations and small changes, the old syntax was breaking the compilation with NEC compiler thanks to Harald Klimach (HLRS) |
12:36 | giannozz |
doc-def/INPUT_PH.def
1.9 | Added description of input variable nogg |
12:34 | ccavazzoni |
PW/pw_restart.f90
1.112 | - more omp (OpenMP) parallelization |
12:31 | ccavazzoni |
flib/functionals.f90
1.14 flib/lsda_functionals.f90 1.13 PW/paw_onecenter.f90 1.37 | - better omp parallelization of paw_onecenter |
12:30 | ccavazzoni |
Modules/functionals.f90
1.39 | - better omp parallelization for paw_onecenter |
12:27 | ccavazzoni |
Modules/fft_scalar.f90
1.62 | - bug fix, wrong call to FFT driver for vector NEC SX machines |
08:15 | giannozz |
Doc/release-notes
1.14 Doc/user_guide.tex 1.3 | User guide updated: first attempt to explain mixed MPI-OpenMP parallelization |
2009-07-27 | |||
16:51 | giannozz |
PW/realus.f90
1.38 PW/sum_band.f90 1.80 PW/update_pot.f90 1.64 | augmentation charges in real space (tqr=.true.) and k-point parallelization (pools) was not working due to bogus check |
08:23 | giannozz |
upftools/fhi2upf.f90
1.17 | In some unfortunate cases, the check on the contents of the first line of the file was not returning an error code in cases where it should have, resulting in segmentation fault (ifort compiler only) |
2009-07-26 | |||
19:05 | ccavazzoni |
PW/paw_onecenter.f90
1.36 | - added support for vector XC drivers - more MPI and OpenMP parallelizations |
19:03 | ccavazzoni |
Modules/functionals.f90
1.38 | - more vector drivers, they give better performance on vector machines but also on Intel processors with vector units. |
18:59 | ccavazzoni |
flib/functionals.f90
1.13 flib/lsda_functionals.f90 1.12 | - more openmp parallelization for vector drivers |
08:50 | ccavazzoni |
flib/functionals.f90
1.12 flib/lsda_functionals.f90 1.11 | - vectorized version of some functionals. These are to improve performance on vector machine, but improvement of performance is expected also on new Intel and AMD cpu with vector unit . |
07:43 | ccavazzoni |
Modules/fft_scalar.f90
1.61 | - workaround for a problem with the FFT driver on NEC SX machine |
2009-07-25 | |||
14:59 | giannozz |
configure
1.180 install/configure 1.180 configure.ac 1.163 install/configure.ac 1.163 | First attempt towards a configure for openmp (--enable-openmp). Should work only for ifort + fftw |
07:24 | giannozz |
upftools/Makefile
1.40 | Cleanup of Makefile for upf |
2009-07-24 | |||
16:03 | giannozz |
CPV/fft.f90
1.33 Modules/fft_scalar.f90 1.60 PW/cft3s.f90 1.35 PW/stress.f90 1.27 | Minor cleanup in fft. The special case of 3-dimensional "stick" FFT (for wavefunctions) is not implemented for some exotic cases (scsl and sunperf libraries, nec sx). This is now hidden into Modules/fft_scalar.f90 instead of appearing in cft3/cft3/fwfft/invfft interfaces called by codes. It shouldn't make any difference for most common cases; it should just add an intermediate call to a wrapper routine in the exotic cases. Tab removed. |
13:36 | ccavazzoni |
PW/paw_onecenter.f90
1.35 | - new way of distributing data... if the number of processors are less or equal the number of atoms, nothing is changed... atoms are distributed to processors if the number of processors is greater than the number of atoms the same atom can be assigned to more than one processor so that the work for each atom can be shared. All this is required for scalability of PAW simulation - OMP parallelization |
13:31 | ccavazzoni |
PW/paw_init.f90
1.32 | - new way of distributing data... if the number of processors are less or equal the number of atoms, nothing is changed... atoms are distributed to processors if the number of processors is greater than the number of atoms the same atom can be assigned to more than one processor so that the work for each atom can be shared. All this is required for scalability of PAW simulation |
12:59 | ccavazzoni |
flib/Makefile
1.68 flib/distools.f90 1.1 flib/gridsetup.f90 1.6 flib/localdim.f90 1.4 flib/localindex.f90 1.5 | - small help functions for data distribution collected in a single file |
12:45 | giannozz |
Modules/functionals.f90
1.37 | One more fix for BLYP inconsistency |
10:39 | ccavazzoni |
PW/paw_onecenter.f90
1.34 | - bug fix, problem with a recent commit. |
2009-07-23 | |||
16:38 | giannozz |
install/Make.altix
1.11 install/Make.bluegeneL 1.3 install/Make.bluegeneP 1.4 install/Make.cray-xd1 1.3 install/Make.cray-xt3 1.2 install/Make.openMP 1.1 install/Make.power5-aix-parallel 1.3 install/Make.power5-aix-serial 1.3 | Attempt to update sample make.sys - some of them (or not of them) will not work with the new version due to various changes to the installation system. Added sample make.sys for openMP+MPI parallelization |
12:18 | giannozz |
PW/Makefile
1.209 PWCOND/Makefile 1.119 VdW/Makefile 1.29 XSpectra/Makefile 1.6 atomic/Makefile 1.69 | More references to removed files |
12:18 | giannozz |
D3/Makefile
1.141 GIPAW/Makefile 1.29 Gamma/Makefile 1.151 PP/Makefile 1.183 | More references to removed file |
12:11 | obm |
PH/Makefile
1.174 | Another bug preventing compilation of PH. The makefile was referring to non-existent files. I have removed the offending entries, but please check |
10:33 | obm |
make.sys.in
1.48 install/make.sys.in 1.48 | a small bug preventing installation of qe (variable name) |
09:12 | giannozz |
Doc/release-notes
1.13 Modules/functionals.f90 1.36 | OLYP fixes, courtesy of Latevi Max Lawson Daku |
08:23 | giannozz |
configure
1.179 configure.ac 1.162 make.sys.in 1.47 Doc/Makefile 1.10 install/configure 1.179 install/configure.ac 1.162 install/make.sys.in 1.47 | Removed ARFLAGS_DYNAMICS - I don't think there is anybody still using PowerPC Macs with a buggy version of xlf requiring this workaround. |
06:33 | giannozz |
make.sys.in
1.46 install/make.sys.in 1.46 | Oops, this one was missing from yesterday's commit - re-run "configure" to regenerate a corect make.sys or else nothing will work |
2009-07-22 | |||
17:18 | giannozz |
makedeps.sh
1.38 CPV/Makefile 1.124 D3/Makefile 1.140 EE/Makefile 1.2 GIPAW/Makefile 1.28 Gamma/Makefile 1.150 Modules/Makefile 1.98 PH/Makefile 1.173 PP/Makefile 1.182 install/makedeps.sh 1.38 PW/Makefile 1.208 PWCOND/Makefile 1.118 VdW/Makefile 1.28 XSpectra/Makefile 1.5 atomic/Makefile 1.68 flib/Makefile 1.67 pwtools/Makefile 1.72 upftools/Makefile 1.39 | Small change to the installation mechanism: the list of locations for modules is provided by the Makefile in each subdirectory, rather than by make.sys. No big advantage but neater solution than before |
15:16 | ccavazzoni |
Makefile
1.145 make.sys.in 1.45 install/make.sys.in 1.45 flib/Makefile 1.66 | - variable FLIB_TARGETS added to make.sys.in in order to give
the possibility to the users to skip compilation of blas/lapack
when using external blas/lapack lib.
For the time being the value for FLIB_TARGETS is set to "all"
by default. Then, to skip compilation of blas/lapack, one has to change
make.sys setting: FLIB_TARGET=flib_only
In the future this can be set automatically by configure when
"--with-blas-and-lapack" is specified . thanks to Harald Klimach of HLRS/stuttgard |
14:38 | ccavazzoni |
PW/paw_onecenter.f90
1.33 | - vxc_t and exc_t replaced by vxc_t_vec and exc_t_vec for better performances |
14:36 | ccavazzoni |
atomic/atomic_paw.f90
1.38 atomic/elsdps.f90 1.21 atomic/elsdps_paw.f90 1.5 atomic/new_potential.f90 1.13 atomic/sic_correction.f90 1.13 atomic/v_of_rho_at.f90 1.2 | - vxc_t and exc_t moved to functionals.f90 |
14:35 | ccavazzoni |
Modules/exc_t.f90
1.3 Modules/vxc_t.f90 1.3 | - files removed |
14:35 | giannozz |
Doc/user_guide.tex
1.2 | Reference to QE-paper changed to the one on the preprint server: better not to assume that it is "in press", since it is not even resubmitted... |
14:34 | ccavazzoni |
Modules/Makefile
1.97 Modules/functionals.f90 1.35 Modules/make.depend 1.66 | - XC driver exc_t and vxc_t moved to functionals.f90 vector versions exc_t_vec and vxc_t_vec added |
13:41 | ccavazzoni |
flib/sort.f90
1.10 | - contained function substituted with explicit code, in order to increase performance on some machine (e.g. NEC SX9) |
13:32 | giannozz |
Doc/Makefile
1.9 dev-tools/release.sh 1.7 | Packaging updated and simplified a little bit - now "make doc" makes pdf and html files in Doc/ for user guide and developer manual as well |
13:32 | giannozz |
Makefile
1.144 | Packaging updated and simplified a little bit - now "make doc" makes ipdf and html files iin Doc/ for user guide and developer manual as well |
08:22 | giannozz |
Doc/developer_man.tex
1.2 Doc/release-notes 1.12 | Minor corrections |
2009-07-21 | |||
09:03 | paulatto |
PW/mix_rho.f90
1.86 | Fixed subroutine name in call to errore LP |
2009-07-20 | |||
13:02 | kokalj |
GUI/PWgui/pwgui_vfs/Makefile
1.7 | fixing the hard-coded /usr/lib directory specification in debian's itcl/itk pkgIndex.tcl |
10:46 | kokalj |
GUI/PWgui/pwgui_vfs/darwin-ppc.sh
1.5 GUI/PWgui/pwgui_vfs/linux-x86.sh 1.5 GUI/PWgui/pwgui_vfs/linux-x86_64.sh 1.3 GUI/PWgui/pwgui_vfs/win32.sh 1.5 | adding a pwgui's version number while creating a starkit's zip files |
10:45 | kokalj |
GUI/PWgui/Makefile
1.12 | small update |
10:10 | kokalj |
GUI/PWgui/doc/pwdocs/Makefile
1.14 | small update |
09:42 | kokalj |
Doc/Makefile
1.8 | adding developers_man and user_guide to the list of latex files to be compiled |
2009-07-19 | |||
21:10 | ccavazzoni |
PW/gradcorr.f90
1.33 | - OpenMP parallelization, no fortran lines have been changed, so no new bug is expected for non OpenMP build. |
21:08 | ccavazzoni |
PW/v_of_rho.f90
1.44 | - further OpenMP parallelization, no fortran lines have been changed, so no new bug is expected for non OpenMP build. |
2009-07-18 | |||
19:06 | degironc |
PW/compute_dip.f90
1.21 | definition of volume element corrected |
09:48 | giannozz |
examples/README
1.38 examples/environment_variables 1.13 | Updated |
09:32 | giannozz |
examples/XSpectra_example/run_example_diamond
1.2 | Fixed TMP_DIR |
09:21 | giannozz |
examples/CLS_FS_example/run_example
1.2 | Fixed, now it works |
08:58 | giannozz |
examples/WAN90_example/run_example
1.2 | Updated with a more likely path for W90 executable, but this example DOESN'T WORK |
08:36 | giannozz |
examples/Restart_example/README
1.2 examples/Restart_example/run_example 1.4 examples/Restart_example/reference/sio2.cp.restart.out 1.3 examples/Restart_example/reference/sio2.cp.start.out 1.3 examples/Restart_example/reference/sio2.pw.restart.out 1.3 | Example updated |
2009-07-17 | |||
09:14 | giannozz |
tests/dipole.ref
1.1 | Forgot this one |
08:44 | kokalj |
examples/daily_test
1.11 | adding a toplevel "make doc" to the daily test, which will help enforce the good state of *.def and *.tex files |
08:41 | kokalj |
Doc/Makefile
1.7 dev-tools/Makefile 1.3 doc-def/Makefile 1.2 | small adaptation needed by toplevel "make doc" |
08:39 | kokalj |
Makefile
1.143 | making a doc target (to be used by daily_test), which compiles: * latex documentation in Doc/ * helpdoc *.def files in doc-def/ |
08:02 | kokalj |
GUI/PWgui/INSTALL
1.11 GUI/PWgui/pwgui.activeTcl 1.2 | Paolo noticed that newer ActiveTcl (versions 8.5 and 8.6) have been stripped off the many packages including Itcl. Therefore the ActiveTcl8.4 is the one that is good. Making an explicit notice in the INSTALL file. |
07:36 | kokalj |
GUI/PWgui/examples/pp/psi2.pp.inp
1.2 | small update |
07:30 | kokalj |
GUI/PWgui/INSTALL
1.10 | small update |
07:13 | kokalj |
GUI/PWgui/modules/pp/pp-help.tcl
1.5 GUI/PWgui/modules/pp/pp.tcl 1.7 | adopting to plot_num = 9, which is no longer in use |
07:12 | kokalj |
GUI/PWgui/modules/pw/pw-help.tcl
1.19 GUI/PWgui/modules/atomic/atomic-help.tcl 1.6 | small update |
2009-07-16 | |||
17:00 | kokalj |
GUI/PWgui/modules/pw/pw.tcl
1.22 | oops |
16:58 | kokalj |
GUI/PWgui/src/menustate.itcl
1.4 GUI/PWgui/src/run.itcl 1.8 GUI/PWgui/src/settings.itcl 1.7 GUI/PWgui/src/view.itcl 1.6 | several new features: - executables can now be specified by path only - making ld1.x runable - new xcrysden versions don't need XCRYSDEN_TOPDIR, but pwgui needs it to run xcrysden (for some specific reasons), Making a notification to the user is such case occurs |
16:56 | kokalj |
GUI/PWgui/pwgui.settings
1.5 | updating |
16:55 | kokalj |
GUI/PWgui/modules/pw/pw.tcl
1.21 | corresting possible values for CI_scheme |
15:05 | kokalj |
GUI/PWgui/modules/pw/pw-event.tcl
1.15 GUI/PWgui/modules/pw/pw-help.tcl 1.18 GUI/PWgui/modules/pw/pw.tcl 1.20 | updating pw.x module |
14:28 | kokalj |
GUI/PWgui/doc/pwdocs/Makefile
1.13 | user_guide.tex is back to Doc/; making Makefile awa<re of it |
14:25 | kokalj |
GUI/PWgui/doc/pwdocs/democritos.eps
1.2 GUI/PWgui/doc/pwdocs/democritos.png 1.2 GUI/PWgui/doc/pwdocs/pwscf.eps 1.2 GUI/PWgui/doc/pwdocs/pwscf.png 1.2 GUI/PWgui/doc/pwdocs/user_guide.html 1.2 GUI/PWgui/doc/pwdocs/user_guide.tex 1.2 | deleting local copy of user guide: user_guide.tex is back to Doc/! |
14:09 | kokalj |
doc-def/input_xx.xsl
1.2 | html tables that describe the cards syntax are now made in nowrap fashion (if the syntax lines breaks, it is difficult to understand). The side effect is that the main document's table is now wider. |
14:07 | kokalj |
doc-def/INPUT_PW.def
1.23 | supplementing Andrea's description of tpiba_b and crystal_b kpoints flags |
12:37 | kokalj |
pwtools/band_plot.f90
1.3 | band_plot.x couldn't read the bands file created by bands.x: mismatch in the format. Fixing it. |
08:51 | dalcorso |
doc-def/INPUT_PW.def
1.22 | Added documentation for tpiba_b and crystal_b options in k-points flags. Added default value for report. A few corrections. |
06:26 | giannozz |
PW/data_structure.f90
1.39 | format increased to deal with > 1000 processors |
06:21 | giannozz |
D3/make.depend
1.26 flib/make.depend 1.15 | Updated |
06:20 | giannozz |
atomic/Makefile
1.67 | atomic doesn't depend upon phonon |
06:19 | giannozz |
makedeps.sh
1.37 install/makedeps.sh 1.37 | Multigrid doesn't depend upon anything |
2009-07-15 | |||
15:49 | kokalj |
doc-def/INPUT_PW.def
1.21 | correcting a small but fatal typo (prevented def->html|txt compilation) |
15:08 | giannozz |
dev-tools/release.sh
1.6 | Updated |
14:34 | giannozz |
Doc/README
1.19 Doc/developer_man.tex 1.1 Doc/devman.tex 1.3 Doc/user_guide.tex 1.1 Doc/userguide.tex 1.10 | Files renamed with their previous names |
10:15 | giannozz |
Doc/README
1.18 Doc/release-notes 1.11 | Updated |
10:09 | giannozz |
upftools/UPF
1.3 | UPF format specifications: keep only the copy on the wiki |
2009-07-14 | |||
18:02 | giannozz |
tests/README
1.15 tests/atom-lsda.ref 1.6 tests/atom-pbe.ref 1.7 tests/atom-sigmapbe.ref 1.7 tests/atom.ref 1.6 tests/berry.ref 1.6 tests/berry.ref2 1.7 tests/dipole.in 1.1 tests/electric0.ref 1.3 tests/electric1.ref 1.3 tests/electric2.ref 1.3 tests/eval_infix.ref 1.3 tests/eval_infix.ref2 1.3 tests/lattice-ibrav0-abc.ref 1.6 tests/lattice-ibrav0-cell_parameters+a.ref 1.6 tests/lattice-ibrav0-cell_parameters+celldm.ref 1.6 tests/lattice-ibrav0-cell_parameters.ref 1.6 tests/lattice-ibrav1-kauto.ref 1.6 tests/lattice-ibrav1.ref 1.6 tests/lattice-ibrav10-kauto.ref 1.6 tests/lattice-ibrav10.ref 1.6 tests/lattice-ibrav11-kauto.ref 1.6 tests/lattice-ibrav11.ref 1.6 tests/lattice-ibrav12-kauto.ref 1.6 tests/lattice-ibrav12.ref 1.6 tests/lattice-ibrav13-kauto.ref 1.6 tests/lattice-ibrav13.ref 1.6 tests/lattice-ibrav14-kauto.ref 1.6 tests/lattice-ibrav14.ref 1.6 tests/lattice-ibrav2-kauto.ref 1.6 tests/lattice-ibrav2.ref 1.6 tests/lattice-ibrav3-kauto.ref 1.6 tests/lattice-ibrav3.ref 1.6 tests/lattice-ibrav4-kauto.ref 1.6 tests/lattice-ibrav4.ref 1.6 tests/lattice-ibrav5-kauto.ref 1.6 tests/lattice-ibrav5.ref 1.6 tests/lattice-ibrav6-kauto.ref 1.6 tests/lattice-ibrav6.ref 1.6 tests/lattice-ibrav7-kauto.ref 1.6 tests/lattice-ibrav7.ref 1.6 tests/lattice-ibrav8-kauto.ref 1.6 tests/lattice-ibrav8.ref 1.6 tests/lattice-ibrav9-kauto.ref 1.6 tests/lattice-ibrav9.ref 1.6 tests/lda+U-noU.ref 1.4 tests/lda+U-user_ns.ref 1.4 tests/lda+U.ref 1.4 tests/lda+U_force.ref 1.2 tests/lda+U_gamma.ref 1.2 tests/lsda-cg.ref 1.6 tests/lsda-mixing_TF.ref 1.6 tests/lsda-mixing_localTF.ref 1.6 tests/lsda-mixing_ndim.ref 1.6 tests/lsda-nelup+neldw.ref 1.6 tests/lsda-tot_magnetization.ref 1.6 tests/lsda.ref 1.7 tests/lsda.ref2 1.6 tests/md-pot_extrap1.ref 1.4 tests/md-pot_extrap2.ref 1.4 tests/md-wfc_extrap1.ref 1.5 tests/md-wfc_extrap2.ref 1.4 tests/md.ref 1.8 tests/metaGGA.ref 1.5 tests/metadyn.ref 1.4 tests/metal-fermi_dirac.ref 1.6 tests/metal-gaussian.ref 1.6 tests/metal-tetrahedra.ref 1.6 tests/metal-tetrahedra.ref2 1.5 tests/metal.ref 1.6 tests/metal.ref2 1.5 tests/neb1-H2+H.ref 1.4 tests/neb2-H2+H-symm.ref 1.4 tests/neb3-H2+H-asym.ref 1.4 tests/noncolin-cg.ref 1.7 tests/noncolin-constrain_angle.ref 1.6 tests/noncolin-constrain_atomic.ref 1.7 tests/noncolin-constrain_total.ref 1.7 tests/noncolin.ref 1.8 tests/noncolin.ref2 1.7 tests/paw-atom.ref 1.9 tests/paw-atom_l=2.ref 1.9 tests/paw-atom_lda.ref 1.9 tests/paw-atom_spin.ref 1.9 tests/paw-atom_spin_lda.ref 1.3 tests/paw-atom_tqr.ref 1.3 tests/paw-bfgs.ref 1.9 tests/paw-vcbfgs.ref 1.9 tests/relax-damped.ref 1.6 tests/relax-el.ref 1.2 tests/relax.ref 1.6 tests/relax2-bfgs_ndim3.ref 1.6 tests/relax2.ref 1.6 tests/scf-cg.ref 1.6 tests/scf-disk_io.ref 1.6 tests/scf-gamma.ref 1.6 tests/scf-k0.ref 1.6 tests/scf-kauto.ref 1.6 tests/scf-mixing_TF.ref 1.6 tests/scf-mixing_beta.ref 1.6 tests/scf-mixing_localTF.ref 1.6 tests/scf-mixing_ndim.ref 1.6 tests/scf-ncpp.ref 1.5 tests/scf-wf_collect.ref 1.6 tests/scf.ref 1.6 tests/scf.ref2 1.5 tests/spinorbit.ref 1.7 tests/spinorbit.ref2 1.5 tests/uspp-cg.ref 1.6 tests/uspp-mixing_TF.ref 1.6 tests/uspp-mixing_localTF.ref 1.6 tests/uspp-mixing_ndim.ref 1.6 tests/uspp-singlegrid.ref 1.7 tests/uspp.ref 1.7 tests/uspp.ref2 1.6 tests/uspp1-coulomb.ref 1.4 tests/uspp1.ref 1.5 tests/uspp2.ref 1.7 tests/vc-relax1.ref 1.5 tests/vc-relax2.ref 1.5 tests/vc-relax3.ref 1.2 tests/vc-relax4.ref 1.2 tests/vdw.ref 1.2 | tests updated |
17:01 | giannozz |
Doc/democritos.pdf
1.1 Doc/devman.tex 1.2 Doc/quantum_espresso.pdf 1.1 Doc/release-notes 1.10 Doc/userguide.tex 1.9 | Added item for a last-minute bug - still waiting for contributions to release-notes: what should we put in there??? added pdf pictures for pdflatex. Not sure what the most transferrable way to include graphics into tex file is. This one is the only one that works on my stupid PC |
16:27 | ccavazzoni |
CPV/cpr.f90
1.192 | - CP: code that set the total force equal to zero at every cp step removed. Now it is used only when an external force is specified |
07:03 | ccavazzoni |
examples/example18/reference/sio2.cp.restart.out
1.13 examples/example18/reference/sio2.cp.start.out 1.15 examples/example18/reference/sio2.vc-cp.out 1.16 examples/example18/reference/sio2.vc-cp.restart.out 1.16 | - new reference outputs for example18 |
06:53 | ccavazzoni |
examples/example20/reference/nh3.out
1.23 | - new reference output for example20 |
06:43 | ccavazzoni |
examples/example19/reference/h2o-mol1.out
1.26 examples/example19/reference/h2o-mol2.out 1.27 examples/example19/reference/h2o-mol3.out 1.27 | - new reference values for example19 |
2009-07-13 | |||
14:26 | giannozz |
Modules/version.f90
1.18 | Version number moved to 4.1 |
13:59 | giannozz |
Modules/radial_grids.f90
1.12 | Obscure bug leading to NaNs in PAW calculations fixed (or in any event, neutralized) |
10:07 | giannozz |
D3/d3_readin.f90
1.24 D3/d3_setup.f90 1.33 D3/openfild3.f90 1.14 | Workaround to make D3 working again |
2009-07-11 | |||
12:59 | dalcorso |
examples/example08/reference/ni.scf.out
1.20 | Example 8 updated. |
10:52 | dalcorso |
examples/example13/reference/cu.cg.out
1.22 examples/example13/reference/cu.scf.out 1.21 examples/example13/reference/fe.angl.out 1.22 examples/example13/reference/fe.pen.out 1.23 examples/example13/reference/fe.scf.out 1.22 examples/example13/reference/fe.total.out 1.19 examples/example13/reference/ni.scf.out 1.22 examples/example13/reference/o2.relax.out 1.23 | Example 13 updated. |
09:17 | dalcorso |
examples/example01/reference/al.scf.cg.out
1.19 examples/example01/reference/al.scf.david.out 1.19 examples/example01/reference/cu.band.cg.out 1.20 examples/example01/reference/cu.band.david.out 1.21 examples/example01/reference/cu.bands.out 1.9 examples/example01/reference/cu.scf.cg.out 1.18 examples/example01/reference/cu.scf.david.out 1.19 examples/example01/reference/ni.scf.cg.out 1.18 examples/example01/reference/ni.scf.david.out 1.19 examples/example01/reference/si.scf.cg.out 1.19 examples/example01/reference/si.scf.david.out 1.19 | Example 1 updated. |
2009-07-10 | |||
19:22 | dalcorso |
examples/example02/reference/c.phG.out
1.19 examples/example02/reference/c.scf.out 1.21 examples/example02/reference/ni.phX.out 1.20 examples/example02/reference/ni.scf.out 1.21 examples/example02/reference/si.phG.out 1.19 examples/example02/reference/si.phX.out 1.19 examples/example02/reference/si.phXsingle.out 1.19 examples/example02/reference/si.scf.out 1.21 | Example 2 updated. |
19:12 | dalcorso |
examples/example06/reference/alas.freq
1.18 examples/example06/reference/alas.ph.out 1.20 examples/example06/reference/alas.phdos 1.18 examples/example06/reference/alas.scf.out 1.21 examples/example06/reference/matdyn.modes 1.18 examples/example06/reference/q2r.out 1.11 | Example 6 updated. |
19:02 | dalcorso |
examples/example05/reference/si.scf.out
1.19 | Example 5 updated. |
18:23 | tag QE-4-1- added | ||
18:23 | giannozz |
Doc/devman.tex
1.1 | First attempt to bring the developer manual back to cvs |
16:52 | dalcorso |
examples/example07/reference/al.elph.out
1.19 examples/example07/reference/al.scf.fit.out 1.9 examples/example07/reference/al.scf.out 1.19 | Example 7 updated. |
16:43 | tag QE-4-1 added | ||
16:43 | giannozz |
Doc/release-notes
1.9 Doc/userguide.tex 1.8 | Documentation updated. Please add whatever is needed to file release-notes. The user guide needs to be verified for completeness and accuracy; then itl also needs some beautification exact |
16:42 | dalcorso |
examples/example09/reference/ch4.scf.out
1.7 examples/example09/reference/sih4.scf.out 1.17 | Example 9 updated. |
16:36 | dalcorso |
examples/example10/reference/chg.out
1.19 | Example 10 updated. |
16:29 | dalcorso |
examples/example11/reference/O.out
1.21 examples/example11/reference/O_gamma.out 1.18 examples/example11/reference/al.out 1.20 | Example 11 updated. |
16:25 | dalcorso |
examples/example12/reference/AlwireH.scf.out
1.21 examples/example12/reference/al.scf.out 1.21 examples/example12/reference/alwire.scf.out 1.21 examples/example12/reference/alwire1.scf.out 1.17 examples/example12/reference/ni.scf.out 1.21 | Example 12 updated. |
16:05 | dalcorso |
examples/example15/reference/alas.dynG
1.14 examples/example15/reference/alas.ph.out 1.12 examples/example15/reference/alas.scf.out 1.19 | Example 15 updated. |
16:00 | dalcorso |
examples/example16/reference/AlAs110re.scf.out
1.20 | example 16 updated. |
15:54 | dalcorso |
examples/example22/reference/pt.ph.out
1.7 examples/example22/reference/pt.phX.out 1.7 examples/example22/reference/pt.scf.out 1.23 examples/example22/reference/pt.scf_ph.out 1.7 examples/example22/reference/pt.tet.out 1.18 examples/example22/reference/pt4.out 1.10 | example 22 updated. |
15:45 | dalcorso |
examples/example24/reference/ni.phG.out
1.5 examples/example24/reference/ni.phX.out 1.5 examples/example24/reference/ni.scf.out 1.5 examples/example24/reference/ni_so.phG.out 1.4 examples/example24/reference/ni_so.phX.out 1.5 examples/example24/reference/ni_so.scf.out 1.4 examples/example24/reference/pt.phG.out 1.4 examples/example24/reference/pt.phX.out 1.5 examples/example24/reference/pt.scf.out 1.4 | example 24 updated |
15:27 | dalcorso |
examples/example32/reference/Cu.phG_pbe.out
1.2 examples/example32/reference/Cu.scf_pbe.out 1.2 examples/example32/reference/c.phG.out 1.2 examples/example32/reference/c.scf.out 1.2 examples/example32/reference/ch4.scf.out 1.2 | example 32 updated. |
15:15 | dalcorso |
examples/example35/reference/c.phG.out
1.3 examples/example35/reference/c.scf.out 1.3 examples/example35/reference/si.phG.out 1.3 examples/example35/reference/si.scf.out 1.3 | example35 updated. |
13:19 | giannozz |
examples/README
1.37 examples/EXX_example/README 1.2 examples/example19/run_example 1.10 examples/example20/run_example 1.8 | Obsolete statements removed, a few scripts updated (xc_type -> input_dft). Examples are an out-of-control mess. It takes many hours just to check and update them. I am not going to do it. |
12:57 | giannozz |
PW/divide_class_so.f90
1.14 PW/sgam_at.f90 1.13 | Dimmok -> Dimmock ; better message, repeated only once, when fractional translations are disabled |
10:51 | giannozz |
Modules/functionals.f90
1.34 | Variable exceeding maximum length (32 characters in standard fortran 90/95)( shortened. Please stick to the standard. |
2009-07-09 | |||
16:51 | dalcorso |
PW/divide_class_so.f90
1.13 | A few signs in the double group character tables of C_3 and S_6 have been changed. The new signs agree with the tables of Koster, Dimmok, Wheeler, Statz, Properties of the 32 point groups, and differ from those of Koster, Space groups and their representations that were implemented so far. In at least one example the former are correct. If somebody has evidence that previous signs were correct, please provide an example. |
16:22 | ccavazzoni |
PW/dqvan2.f90
1.17 | - workaround for a weird IBM xlf bug |
16:13 | giannozz |
PP/wannier_umatrix_subroutines.f
1.3 | Ooops... |
16:07 | giannozz |
Modules/cell_base.f90
1.56 Modules/xml_io_base.f90 1.83 PP/wannier_umatrix_subroutines.f 1.2 PW/electrons.f90 1.202 PW/forces.f90 1.34 PW/stress.f90 1.26 pwtools/bands_FS.f90 1.6 | Tabulators and unused variables removed |
14:23 | giannozz |
Modules/constraints_module.f90
1.50 | Unitialized variable (was used in MD to calculate T) |
2009-07-08 | |||
19:26 | ccavazzoni |
install/Make.bluegeneP
1.3 | - file updated according to the new setup of Jugene (Juelich BlueGene) added support for ScaLAPACK libraries |
10:29 | giannozz |
CPV/adjef.f90
1.10 CPV/cp_fpmd.f90 1.53 CPV/efermi.f90 1.14 CPV/potentials.f90 1.59 CPV/pseudo_base.f90 1.25 D3/d3ionq.f90 1.11 EE/setlocalcoul.f90 1.2 Gamma/d2ion.f90 1.15 Modules/read_ncpp.f90 1.2 PH/d2ionq.f90 1.12 PH/hdiag.f90 1.7 PH/setlocq.f90 1.11 PP/do_shift_ew.f90 1.7 PW/dvloc_of_g.f90 1.12 PW/ewald.f90 1.15 PW/ewald_dipole.f90 1.11 PW/force_ew.f90 1.14 PW/g2_kin.f90 1.2 PW/stres_ewa.f90 1.12 PW/vloc_of_g.f90 1.14 PW/wgauss.f90 1.9 VdW/check_v_eff.f90 1.12 VdW/eff_pot.f90 1.8 atomic/read_pseudo_ncpp.f90 1.3 flib/erf.f90 1.8 upftools/casino2upf.f90 1.3 upftools/fpmd2upf.f90 1.18 upftools/ncpp2upf.f90 1.19 upftools/oldcp2upf.f90 1.11 | There can be conflicts between the erf and erfc in QE and those provided by external libraries (e.g. recent ESSL). In order to prevent such problems, erf has been renamed qe_erf and erfc qe_erfc |
2009-07-07 | |||
06:46 | giannozz |
XSpectra/xspectra.f90
1.11 | Added support for ESPRESSO_TMPDIR; removed nonstandard commas in write that some compilers don't like |
2009-07-06 | |||
16:17 | dalcorso |
PP/plotband.f90
1.30 | Bug fix: a problem in the plotting routine could give wrong band plots even when the symmetry classification was correct. |
2009-07-03 | |||
18:11 | giannozz |
flib/make.depend
1.14 | [no log message] |
18:11 | giannozz |
PW/make.depend
1.131 PW/potinit.f90 1.63 | Minor changes, make.depend updated |
18:10 | giannozz |
Modules/functionals.f90
1.33 | Minore updates, make.depend updated |
18:08 | giannozz |
PW/vcsubs.f90
1.22 | Modified algorithm by SdG implemented by default instead of the original one. There are cases in which the former works nicely and the latter loses the symmetry: not great for a symmetry=preserving method. |
13:15 | giannozz |
Modules/version.f90
1.17 | Version number moved to 4.1a |
2009-07-02 | |||
15:53 | degironc |
examples/dipole_example/run_example
1.2 examples/dipole_example/reference/ni+co.eps 1.2 examples/dipole_example/reference/ni+co.pp.out 1.2 examples/dipole_example/reference/ni+co.scf.in 1.2 examples/dipole_example/reference/ni+co.scf.out 1.2 examples/dipole_example/reference/ni+co.vpot 1.2 examples/dipole_example/reference/ni+co.vpot-z 1.2 | dipole_example modified so as to better center the dipole-layer in the ni+co slab calculation (in the previous version some residual electronic charge was still present in the dipole-layer region). corresponding output files are also updated |
2009-06-30 | |||
05:26 | paulatto |
doc-def/INPUT_PW.def
1.20 | Better description of tstress |
2009-06-29 | |||
16:11 | paulatto |
flib/erf.f90
1.7 | Added f_defs.h: it may become necessary to add some workaround for erfc on some versions of the xlf compiler, better to keep the standard fortran definitions in all files |
16:07 | paulatto |
PW/ewald.f90
1.14 | #include "f_defs.h" was missing in this file (and possibly in many others) |
15:59 | paulatto |
PP/do_shift_ew.f90
1.6 | Error message was referring to the wrong function name LP |
2009-06-28 | |||
13:21 | dalcorso |
atomic/atomic_paw.f90
1.37 | Introduced a check to forbid the generation of PAW datasets with negative pseudocharge. |
2009-06-27 | |||
20:45 | degironc |
Modules/read_namelists.f90
1.186 PW/add_efield.f90 1.21 | correction of a bug introduced with the new treatment of dipolar correction and macroscopic field in a slab. There is still a ~ 1.d-4 Ry difference in the total energy of the test example to be investigated. |
2009-06-26 | |||
10:52 | degironc |
examples/dipole_example/reference/ni+co.avg.in
1.1 examples/dipole_example/reference/ni+co.eps 1.1 examples/dipole_example/reference/ni+co.pp.in 1.1 examples/dipole_example/reference/ni+co.pp.out 1.1 examples/dipole_example/reference/ni+co.scf.in 1.1 examples/dipole_example/reference/ni+co.scf.out 1.1 examples/dipole_example/reference/ni+co.vpot 1.1 examples/dipole_example/reference/ni+co.vpot-z 1.1 examples/dipole_example/reference/water.avg.in 1.1 examples/dipole_example/reference/water.eps 1.1 examples/dipole_example/reference/water.pp.in 1.1 examples/dipole_example/reference/water.pp.out 1.1 examples/dipole_example/reference/water.scf.in 1.1 examples/dipole_example/reference/water.scf.out 1.1 examples/dipole_example/reference/water.vpot 1.1 examples/dipole_example/reference/water.vpot-z 1.1 pseudo/C.pbe-rrkjus.UPF 1.1 | an example added that test the dipole correction for a Ni+CO slab and for an isolated water molecule R.Sabatini and SdG |
10:49 | degironc |
examples/dipole_example/README
1.1 examples/dipole_example/run_example 1.1 | an example is added that tests the dipole correction in a Ni+CO slab and for an isolated water molecule R.Sabatini and SdG |
2009-06-25 | |||
14:06 | degironc |
Modules/cell_base.f90
1.55 PW/add_efield.f90 1.20 PW/compute_dip.f90 1.20 PW/scf_mod.f90 1.24 |
Reformulation of the dipole and macroscopic electric field treatment in slab
calculations using a unique saw(x) function (included in cell_base) in
all e-field related routines (energy, potential, forces, ..) and inclusion
of a macroscopic electronic dipole contribution in the mixing scheme.
This should solve charge sloshing problems that appeared with the prevous
version in metallic slabs. Riccardo Sabatini and Stefano deGironcoli |
13:33 | degironc |
PW/set_hubbard_l.f90
1.7 PW/tabd.f90 1.15 | default value for localized orbital occupation number and angular momentum defined for all transition metalls and rare earth elements. sdg |
13:16 | giannozz |
Doc/release-notes
1.8 PP/chdens.f90 1.66 PP/make.depend 1.41 | Serious bug in plotting code "pp.x" . All plots requiring Fourier space interpolation, i.e.: 1d, 2d, user-supplied 3d grid, spherical average, yield incorrect results if performed on data produced by pw.x using Gamma-only option (and of course the same holds for cp.x data). This commit introduces a workaround that works (around) only if the desired data is first saved to file, then plotted, using pp.x . A better workaround would be needed, but I think it is wiser to rethink pp.x, the way it is structured, the way it (doesn't) works. |
10:16 | giannozz |
PW/setup.f90
1.167 | Added check for unimplemented case: exact exchange/hybrids + USPP/PAW |
08:07 | calandra |
XSpectra/xspectra.f90
1.10 | Corrected bug in restart in the case of a quadrupolar calculation. Christos Gougoussis and Matteo Calandra |
08:05 | calandra |
XSpectra/xspectra.f90
1.9 | Deleted a line that should have been deleted in the last update.
It affects the quadrupolar calculation in the case of ultrasoft pseudopotentials. Christos Gougoussis and Matteo Calandra |
2009-06-23 | |||
08:47 | giannozz |
CPV/input.f90
1.153 Doc/INPUT_CP 1.73 Modules/functionals.f90 1.32 Modules/input_parameters.f90 1.174 Modules/read_namelists.f90 1.185 doc-def/INPUT_PW.def 1.19 | xc_type (CP) replaced by input_dft (same meaning, in PW). Documentation updated or added. B3LYP now is B3LYP and not B3LP (which is still valid) |
2009-06-19 | |||
13:40 | giannozz |
D3/d3_setup.f90
1.32 Modules/control_flags.f90 1.83 Modules/input_parameters.f90 1.173 Modules/read_namelists.f90 1.184 PH/matdyn.f90 1.15 PW/input.f90 1.273 PW/setup.f90 1.166 PW/sgam_at.f90 1.12 PW/sgama.f90 1.26 doc-def/INPUT_PW.def 1.18 | Yet another input option: remove symmetries with fractional translations |
13:33 | dalcorso |
PW/mix_rho.f90
1.85 | Added a check to stop the code if dr2 is negative. |
2009-06-18 | |||
10:45 | giannozz |
Doc/release-notes
1.7 | Please do not forget to update release-notes every time something new is added or a bug is fixed or whatever relevant happens! |
08:38 | paulatto |
PW/stop_run.f90
1.25 | In the NEB and other path calculations, the restart files are not saved in "outdir/" but in "outdir/prefix_#/". Furthermore, if using more than one image, the processor ID nd_nmbr is repeated for each image. As a consequence, at the end of the calculation, pw.x tries to delete the restart files several time concurrently, crashing. This is a temporary fix, as a way to delete the files properly should be found. All the other file deletions are also wrong, but not harmful; probably the entire stop_run is innapropriate for multi-image optimization (i.e. it calls io_path_stop which has just been called directly by pwscf!). LP |
06:06 | giannozz |
doc-def/INPUT_PW.def
1.17 PW/input.f90 1.272 | B field temporarily disabled |
2009-06-17 | |||
15:17 | ccavazzoni |
PW/sum_band.f90
1.79 | - bug fix, OpenMP parallelization: missing !$omp barrier |
14:28 | ccavazzoni |
PW/qvan2.f90
1.20 | - bug fix, OpenMP parallelization |
2009-06-16 | |||
12:10 | ccavazzoni |
PW/sum_band.f90
1.78 | - bug fix in OpenMP parallelization |
2009-06-15 | |||
15:36 | giannozz |
Doc/INPUT_CP
1.72 Doc/release-notes 1.6 doc-def/INPUT_PW.def 1.16 | Added statement about the dangers of tabs, dos cr-lf characters, and the like (that nobody will understand since nobody knows what we are talking about) Added note in release-notes about dft-d - please complete Doc/release-notes! |
14:24 | giannozz |
Doc/userguide.tex
1.7 Modules/mm_dispersion.f90 1.2 doc-def/INPUT_PW.def 1.15 tests/README 1.14 tests/vdw.in 1.1 tests/vdw.ref 1.1 pseudo/C.pbe-van_bm.UPF 1.1 | Missing pieces for DFT-D: tests, documentation (but not the gui) |
12:28 | paulatto |
PP/paw_postproc.f90
1.2 | Unit of measure mismatch fixed, now it works, but requires ridiculous cutoff to provide a meaningful plot. LP |
08:29 | giannozz |
PP/make.depend
1.40 | updated |
08:28 | giannozz |
GIPAW/Makefile
1.27 Gamma/Makefile 1.149 PH/Makefile 1.172 | Makefiles updated |
08:27 | giannozz |
XSpectra/make.depend
1.3 XSpectra/xspectra.f90 1.8 | Compilation error in serial case |
08:19 | giannozz |
Modules/Makefile
1.96 PW/Makefile 1.207 PW/make.depend 1.130 | The makefile for dft-d wasn't really doing what was expected |
08:19 | giannozz |
PP/make.depend
1.39 PP/punch_plot.f90 1.44 PP/pw2gw.f90 1.20 | Misc problems |
07:54 | paulatto |
PW/paw_onecenter.f90
1.32 PP/Makefile 1.181 PP/paw_postproc.f90 1.1 | Circular dependency removed (offending subroutine moved to PP/paw_postproc.f90) LP |
2009-06-14 | |||
19:27 | ccavazzoni |
PW/startup.f90
1.43 | - when OpenMP parallelism is used print out the total number of CPU cores, the number of MPI processes and the number of threads per process |
19:25 | ccavazzoni |
PW/electrons.f90
1.201 | - change output format for energies, from 15.8 to 17.8 this is because for large systems with thousands of atoms and electrons one can get only "******" |
19:20 | ccavazzoni |
CPV/nl_base.f90
1.32 CPV/ortho_base.f90 1.56 | - bug fix in OpenMP parallelization - avoid mesuring cpu time for scalar diag when number of states>=1000 |
19:06 | giannozz |
Modules/mm_dispersion.f90
1.1 | ...and this file was also missing! |
19:05 | giannozz |
Modules/control_flags.f90
1.82 Modules/input_parameters.f90 1.172 Modules/io_files.f90 1.40 Modules/make.depend 1.65 Modules/read_namelists.f90 1.183 PW/Makefile 1.206 PW/electrons.f90 1.200 PW/forces.f90 1.33 PW/input.f90 1.271 PW/make.depend 1.129 PW/paw_onecenter.f90 1.31 PW/pwcom.f90 1.148 PW/scf_mod.f90 1.23 PW/stop_run.f90 1.24 PW/stress.f90 1.25 | Added DFT-D, i.e. plus semiempirical dispersions (courtesy of Daniel Forrer) Example and documentation still missing, coming soon |
2009-06-13 | |||
06:52 | giannozz |
PW/input.f90
1.270 | Yesterday's commit wasn't complete: a check had to be changed. By the way, it seems to me that a more straightforward approach would be: 'relax' and 'vc-relax': use bfgs, ignore ion_dynamics and cell_dynamics 'md', 'vc-md': use molecular dynamics, either free or damped |
2009-06-12 | |||
15:38 | paulatto |
PP/postproc.f90
1.38 PP/punch_plot.f90 1.43 PW/paw_onecenter.f90 1.30 | Added plot of all-electron valence charge for PAW, still undocumented it can be accessed with plot_num=15. LP |
15:37 | paulatto |
PP/plot_io.f90
1.15 | Dimension of subroutine array arguments changed to implicit (*), you cannot assume the dimension based on an un-initialzed variable (even if it does indeed work it causes problem with runtime checks and debuggers). LP |
14:48 | giannozz |
doc-def/INPUT_PW.def
1.14 | Updated to reflect the new defaults for vc-relax |
14:48 | giannozz |
Modules/input_parameters.f90
1.171 Modules/read_namelists.f90 1.182 | 'vc-relax' defaults to BFGS for pw.x - the previous default was damped dynamics for ions and nothing for the cell, so it wasn't working. Cleanup of Modules/input_parameters.f90: removed many obsolete comments (but too many are still there) |
07:26 | giannozz |
Modules/metagga.f90
1.6 | Recent additions to XC functionals had broken metaGGA |
2009-06-11 | |||
06:25 | giannozz |
PW/input.f90
1.269 PW/pw_restart.f90 1.111 | Minor change suggested by AF: file data-file.xml is not deleted but renamed when a non-scf calculation is started. |
05:44 | giannozz |
atomic/atomic_paw.f90
1.36 atomic/write_upf.f90 1.26 | "shortname" for XC functionals made longer |
2009-06-10 | |||
13:31 | giannozz |
Doc/release-notes
1.5 Doc/userguide.tex 1.6 Modules/functionals.f90 1.31 flib/functionals.f90 1.11 flib/lsda_functionals.f90 1.10 | New functionals (courtesy of William Parker, Ohio State Univ.): PBEsol and WC (Wu-Cohen) |
2009-06-09 | |||
07:01 | dalcorso |
atomic/dmixp.f90
1.7 atomic/run_pseudo.f90 1.29 atomic/scf.f90 1.21 | Bug fix: Avoid to leave allocated variables in dmixp when self consistency is not reached. |
2009-06-05 | |||
12:43 | calandra |
examples/XSpectra_example/reference/Si.wfc
1.1 examples/XSpectra_example/reference/SiO2.scf.in 1.1 examples/XSpectra_example/reference/SiO2.scf.out 1.1 examples/XSpectra_example/reference/SiO2.xspectra_dip_c.dat 1.1 examples/XSpectra_example/reference/SiO2.xspectra_dip_c.in 1.1 examples/XSpectra_example/reference/SiO2.xspectra_dip_c.out 1.1 examples/XSpectra_example/reference/SiO2.xspectra_dip_c.sav 1.1 examples/XSpectra_example/reference/SiO2.xspectra_dip_plane.dat 1.1 examples/XSpectra_example/reference/SiO2.xspectra_dip_plane.in 1.1 examples/XSpectra_example/reference/SiO2.xspectra_dip_plane.out 1.1 examples/XSpectra_example/reference/SiO2.xspectra_dip_plane.sav 1.1 examples/XSpectra_example/reference/SiO2.xspectra_dip_restart_1.in 1.1 examples/XSpectra_example/reference/SiO2.xspectra_dip_restart_1.out 1.1 examples/XSpectra_example/reference/SiO2.xspectra_dip_restart_1.sav 1.1 examples/XSpectra_example/reference/SiO2.xspectra_dip_restart_2.dat 1.1 examples/XSpectra_example/reference/SiO2.xspectra_dip_restart_2.in 1.1 examples/XSpectra_example/reference/SiO2.xspectra_dip_restart_2.out 1.1 examples/XSpectra_example/reference/SiO2.xspectra_dip_restart_2.sav 1.1 | Added reference outputs, inputs and 1s core function for the
XSpectra alpha-quartz example using ultrasoft pseudopotentials. Christos Gougoussis and Matteo Calandra |
12:42 | calandra |
examples/XSpectra_example/pseudo/O_PBE_USPP.UPF
1.1 examples/XSpectra_example/pseudo/Si_PBE_USPP.UPF 1.1 | Added ultrasoft pseudopotentials including informations for
GIPAW reconstruction for the alpha-quartz XSpectra example. Christos Gougoussis and Matteo Calandra |
12:40 | calandra |
examples/XSpectra_example/run_example_SiO2_USPP
1.1 | Added script for the SiO2 (alpha-quartz) example using Ultrasoft
pseudopotentials. The example calculate Si K-edge XAS in alpha-quartz using
ultrasoft pseudopotentials. Restart is also tested in the script. Christos Gougoussis and Matteo Calandra |
12:37 | calandra |
Doc/INPUT_XSPECTRA
1.2 | Added explanations for the new instructyions of the pwscf package. Christos Gougoussis and Matteo Calandra |
12:00 | calandra |
examples/XSpectra_example/reference/diamond.scf.in
1.2 examples/XSpectra_example/reference/diamond.scf.out 1.3 examples/XSpectra_example/reference/diamondh.scf.in 1.2 examples/XSpectra_example/reference/diamondh.scf.out 1.3 examples/XSpectra_example/reference/diamondh.xspectra.dat 1.3 examples/XSpectra_example/reference/diamondh.xspectra.in 1.2 examples/XSpectra_example/reference/diamondh.xspectra.out 1.3 examples/XSpectra_example/reference/diamondh.xspectra.sav 1.3 examples/XSpectra_example/reference/diamondh.xspectra_fermi.in 1.2 examples/XSpectra_example/reference/diamondh.xspectra_fermi.out 1.3 examples/XSpectra_example/reference/NiO.scf.in 1.2 examples/XSpectra_example/reference/NiO.scf.out 1.2 examples/XSpectra_example/reference/NiO.xspectra_dip.dat 1.2 examples/XSpectra_example/reference/NiO.xspectra_dip.in 1.2 examples/XSpectra_example/reference/NiO.xspectra_dip.out 1.2 examples/XSpectra_example/reference/NiO.xspectra_dip.sav 1.2 examples/XSpectra_example/reference/NiO.xspectra_dip_replot.dat 1.2 examples/XSpectra_example/reference/NiO.xspectra_dip_replot.in 1.2 examples/XSpectra_example/reference/NiO.xspectra_dip_replot.out 1.2 examples/XSpectra_example/reference/NiO.xspectra_qua.dat 1.2 examples/XSpectra_example/reference/NiO.xspectra_qua.in 1.2 examples/XSpectra_example/reference/NiO.xspectra_qua.out 1.2 examples/XSpectra_example/reference/NiO.xspectra_qua.sav 1.2 examples/XSpectra_example/reference/diamond.xspectra.dat 1.3 examples/XSpectra_example/reference/diamond.xspectra.in 1.2 examples/XSpectra_example/reference/diamond.xspectra.out 1.3 examples/XSpectra_example/reference/diamond.xspectra.sav 1.3 examples/XSpectra_example/reference/diamond.xspectra_fermi.in 1.2 examples/XSpectra_example/reference/diamond.xspectra_fermi.out 1.3 examples/XSpectra_example/reference/diamond.xspectra_replot.dat 1.3 examples/XSpectra_example/reference/diamond.xspectra_replot.in 1.2 examples/XSpectra_example/reference/diamond.xspectra_replot.out 1.3 | Repleced reference files for NiO and diamond examples due to
change in the output format. Christos Gougoussis and Matteo Calandra |
11:58 | calandra |
examples/XSpectra_example/run_example_NiO
1.2 | Updated reference cited in the script and correct ortographic errors. Christos Gougoussis and Matteo Calandra |
11:52 | calandra |
XSpectra/Makefile
1.4 | Makefile for the new version of XSpectra Christos Gougoussis and Matteo Calandra |
11:50 | calandra |
XSpectra/lr_sm1_psi.f90
1.1 | Routine applying the S^{-1} matrix to m wavefunctions psi
and putting the results in spsi.
as in 2006 Hasnip, PJ; Pickard, CJ, "Electronic energy minimisation with ultrasoft pseudopotentials", Computer Physics Communications, Vol 174, Issue 1, Page 24-29. and in B. Walker and R. Gebauer, "Ultrasoft Pseudopotentials in time dependent density funcional theory", J. Chem. Phys. {\bf 127}, 164106 (2007) Original routine written by Ralph Gebauer Modified by Christos Gougoussis Christos Gougoussis and Matteo Calandra |
11:43 | calandra |
XSpectra/xspectra.f90
1.7 | New version of the xspectra code. The following features
have been added: 1) Generalization of the continued fraction to the ultrasoft pseudopotentials case (see Christos Gougoussis et al. arXiv:0906.0897 ) 2) New .sav file format with version, old versions are compatible. 3) Restart in continued fraction (experimental). 4) Several modification to have a code more uniform with the QE-style standards Christos Gougoussis and Matteo Calandra |
11:37 | calandra |
XSpectra/xspectra_mod.f90
1.3 | Added variables for timing and restart in continued fraction.
New format of save file with version (old formats are compatible). Christos Gougoussis and Matteo Calandra. |
08:04 | calandra |
GIPAW/paw_gipaw.f90
1.8 | Corrected bug in paw_gipaw. In the case that
the reconstruction data are not included in the pseudo
the program cores. Christos Gougoussis and Matteo Calandra |
2009-06-04 | |||
08:17 | paulatto |
Modules/read_cards.f90
1.103 PW/input.f90 1.268 | A few modifications trying to make input parsing more user-friendly: 1. added error handling for card_atomic_species (ntyp too large produced funny but cryptic errors) 2. added visual feedback for parsing of costraints (unless they are used for collective-variables constraints does give no feedback during the entire calculation) 3. added a print of "waiting for input" just before actually reading it (trying to reduce the number of "pw.x does nothing" requests for support) LP |
07:48 | paulatto |
Modules/clocks.f90
1.32 | Minor problem in debug code: debug output was only printed on io-node, which did not make sense in that contest. LP |
2009-06-02 | |||
13:44 | giannozz |
Doc/release-notes
1.4 | Updated again (sorry, I hadn't noticed an item that was not only replicated but also no linger valid) |
13:38 | giannozz |
Doc/release-notes
1.3 | Updated |
13:27 | giannozz |
Modules/read_namelists.f90
1.181 | Incorrect broadcast of variable efield_cart (done before the variable was actually read) - courtesy of AF |
13:25 | giannozz |
CPV/make.depend
1.72 PP/make.depend 1.38 PW/make.depend 1.128 | Dependencies updated |
2009-05-31 | |||
07:57 | ccavazzoni |
CPV/environment.f90
1.23 | - print out the number of threads, when QE is compiled with OpenMP |
07:26 | ccavazzoni |
flib/int_to_char.f90
1.4 | - now manage also negative numbers |
2009-05-29 | |||
15:50 | ccavazzoni |
CPV/cplib.f90
1.184 CPV/ortho_base.f90 1.55 CPV/wave.f90 1.34 | - some more OpenMP parallelization - bug fix, computing Self Interaction Corrections with CP |
15:48 | ccavazzoni |
Modules/fft_base.f90
1.47 Modules/fft_parallel.f90 1.9 Modules/fft_types.f90 1.19 Modules/mp_global.f90 1.33 Modules/task_groups.f90 1.23 | - Some update in task groups stuff |
2009-05-24 | |||
17:33 | ccavazzoni |
flib/ylmr2.f90
1.10 | - OpenMP parallelization |
17:29 | ccavazzoni |
CPV/chargedensity.f90
1.46 CPV/cplib.f90 1.183 CPV/exch_corr.f90 1.44 CPV/forces.f90 1.36 CPV/nl_base.f90 1.31 CPV/ortho_base.f90 1.54 CPV/phasefactor.f90 1.15 CPV/potentials.f90 1.58 CPV/runcp.f90 1.53 PW/dqvan2.f90 1.16 PW/newd.f90 1.46 PW/qvan2.f90 1.19 PW/sum_band.f90 1.77 PW/v_of_rho.f90 1.43 | - OpenMP parallelization |
17:28 | ccavazzoni |
Modules/fft_parallel.f90
1.8 | - more OpenMP parallelization |
2009-05-23 | |||
16:23 | ccavazzoni |
Modules/fft_base.f90
1.46 Modules/fft_parallel.f90 1.7 | - further OpenMP parallelization |
2009-05-21 | |||
08:25 | dalcorso |
PW/setup.f90
1.165 | Small change. Avoid to write a noninitialized string in the xml file. |
2009-05-20 | |||
16:21 | dalcorso |
PH/elphon.f90
1.39 PH/make.depend 1.62 PH/phq_readin.f90 1.82 PH/solve_linter.f90 1.85 | A possible fix to the problem pointed out by A. Marini. Now el-ph calculations with trans=.false. and ldisp=.true. should be possible if dvscf was saved on file. |
13:42 | campagnari |
iotk/README
1.4 | added line |
2009-05-14 | |||
14:43 | dalcorso |
PH/dynmatrix.f90
1.41 PH/openfilq.f90 1.31 | Small change. When start_irr==0 and last_irr==0 ph.x does not write the empty dynamical matrix files. |
13:18 | paulatto |
PW/move_ions.f90
1.74 | No need to reprint the cell in fixed cell relax when convergence is reached furthermore, I suspect this is causing problems when comverting output to xcrysden animation. LP |
2009-05-12 | |||
11:55 | degironc |
Modules/read_cards.f90
1.102 PP/initial_state.f90 1.9 examples/CLS_FS_example/README 1.1 examples/CLS_FS_example/run_example 1.1 examples/CLS_FS_example/reference/final-state.txt 1.1 examples/CLS_FS_example/reference/rh011bulk.scf.out 1.1 examples/CLS_FS_example/reference/rh011layer1.scf.out 1.1 examples/CLS_FS_example/reference/rh011surf.scf.out 1.1 examples/CLS_IS_example/README 1.1 examples/CLS_IS_example/run_example 1.1 examples/CLS_IS_example/reference/initial-state.txt 1.1 examples/CLS_IS_example/reference/rh011slab.istate.out 1.1 examples/CLS_IS_example/reference/rh011slab.scf.out 1.1 pseudo/Rh.pbe-rrkjus_lb.UPF 1.1 pseudo/Rhs.pbe-rrkjus_lb.UPF 1.1 | PP/initial_state.f90 code for caluclation of initial-state CLS fixed and
example CLS_FS_example and CLS_IS_example added. SdG and Riccardo Sabatini |
2009-05-10 | |||
09:16 | ccavazzoni |
flib/int_to_char.f90
1.3 | - int_to_char without WRITE statements. In FORTRAN you cannot embed an I/O statement into an I/O statement. So the FORTRAN statement: WRITE(...) something // int_to_char(..) where int_to_char contains another WRITE it is an ERROR. In fact with some compiler QE was hanging on that function. |
2009-05-09 | |||
08:15 | degironc |
PP/pw2gw.f90
1.19 | undeclared unused variable removed |
2009-05-08 | |||
15:13 | degironc |
CPV/potentials.f90
1.57 | spelling of Martyna corrected |
08:28 | sclauzer |
PW/set_hubbard_l.f90
1.6 PW/setup.f90 1.164 PW/tabd.f90 1.14 | Fixed set_hubbard_l.f90 and tabd.f90 in order for LDA+U to work properly also with UPFv2 (atomic species with single character names were not recognized). Set the default for Hubbard_l to -1 instead of 0 for the atomic species with U=0. |
2009-05-07 | |||
07:27 | dalcorso |
PH/phonon.f90
1.90 | [no log message] |
07:21 | dalcorso |
PH/openfilq.f90
1.30 PH/phonon.f90 1.89 | The case lgamma+modenum was not included in previous commit. |
2009-05-05 | |||
16:23 | dalcorso |
Modules/xml_io_base.f90
1.82 PH/check_restart_recover.f90 1.2 PH/make.depend 1.61 PH/openfilq.f90 1.29 PH/ph_restart.f90 1.12 PH/phcom.f90 1.48 PH/phonon.f90 1.88 PH/phq_readin.f90 1.81 PH/save_ph_input.f90 1.2 | Ph.x does not overwrite any more the files written by pw.x. xml_not_of_pw variable removed. |
08:14 | dalcorso |
PH/write_rec.f90
1.5 | Bug fix (only in cvs version): the phonon recover was not working in the noncollinear/spin-orbit case when the number of representations was larger than 3. |
07:11 | giannozz |
Modules/read_upf_v2.f90
1.15 | Bug fix: Coulomb PP in UPF v.2 format was not working (courtesy of Andrea Ferretti) |
2009-05-04 | |||
15:19 | dalcorso |
PH/ph_restart.f90
1.11 PH/phq_setup.f90 1.56 | The symmetry types of the modes are written in the recover files. |
13:21 | giannozz |
tests/README
1.13 tests/lda+U_force.in 1.1 tests/lda+U_force.ref 1.1 tests/lda+U_gamma.in 1.1 tests/lda+U_gamma.ref 1.1 | Tests for gamma, forces, stresses in LDA + U added |
08:57 | ccavazzoni |
PP/pw2gw.f90
1.18 | - added changes by Adriano Mosca Conte |
2009-05-03 | |||
07:35 | ccavazzoni |
Modules/clocks.f90
1.31 | - clock.f90 changed so that if __WALLTIME is specified compile time clocks return walltime insted of cputime. This is very useful for benchmarking and optimization works, especially when mixed MPI+OpenMP paradigm is used |
2009-05-02 | |||
14:00 | degironc |
upftools/virtual.f90
1.8 | virtual.f90 was not working properly in the case of mixing of two pseudopotentials with different meshes. Corrections contributed by Jivtesh Gang and Nicola Marzari. |
2009-05-01 | |||
13:41 | dalcorso |
clib/eval_infix.c
1.8 | ctrl+M removed. |
13:05 | dalcorso |
atomic/Makefile
1.66 | Cleanup. |
13:01 | dalcorso |
atomic/gener_pseudo.f90
1.44 | In the paw case Q pseudization is done elsewhere. No need to make it here. |
12:53 | dalcorso |
atomic/c6_tfvw.f90
1.10 | Output shortened. |
12:44 | dalcorso |
atomic/pseudo_q.f90
1.4 | Use rmatch_augfun also in the US case. |
2009-04-30 | |||
16:13 | dalcorso |
PW/paw_init.f90
1.31 PW/paw_onecenter.f90 1.29 | Bugs fix: two allocated, unused and nondeallocated variables removed. Added two missing deallocations. |
2009-04-29 | |||
15:42 | paulatto |
PW/paw_init.f90
1.30 | No need to print every time that PAW data is being deallocated... (now it will only be printed for iverbosity>0) LP |
10:43 | giannozz |
Doc/userguide.tex
1.5 | More userguide tweaking |
08:57 | giannozz |
Doc/userguide.tex
1.4 | User Guide almost complete (i.e. as incomplete as it used to be) |
2009-04-28 | |||
16:27 | giannozz |
Doc/userguide.tex
1.3 | More cleanup |
15:13 | giannozz |
Doc/release-notes
1.2 Doc/userguide.tex 1.2 | Installation section added to user guide. I am impressed by the number of things that should have been updated but weren't (and I didn't even lok carefully). |
10:41 | giannozz |
Doc/democritos.png
1.3 Doc/quantum_espresso.png 1.1 Doc/userguide.tex 1.1 | User Guide is back...presently only the introduction, which was updated so as to be in line with the content of the soon-to-(dis)apper QE-paper. Please carefully check for consistency, affiliations, who didi what, what is missing, etc etc |
08:48 | giannozz |
PW/input.f90
1.267 | Misleading error message |
2009-04-27 | |||
08:54 | dalcorso |
Modules/pseudo_types.f90
1.41 | Bug fix: missing deallocation. |
2009-04-22 | |||
15:07 | giannozz |
Doc/BUGS
1.54 Doc/release-notes 1.1 | File BUGS renamed to release-notes. This file should contain: - what is new in the current release - bugs the were present in previous releases and fixed by this release PLEASE DO NOT FORGET TO UPDATE THIS FILE EVERY TIME YOU FIX A BUG |
15:06 | giannozz |
PH/phq_readin.f90
1.80 | electron-phonon calculation on a uniform grid of q-points + Delta Vscf and dynamical matrices read from file = bad results: the Delta Vscf saved to file are overwritten at each q-point. Check added to disable this case. |
2009-04-21 | |||
09:58 | giannozz |
Doc/BUGS
1.53 | Updated |
09:57 | giannozz |
PP/wannier_ham.f90
1.5 | Usage of real numbers as limits in a DO statement should be avoided |
09:56 | giannozz |
PWCOND/do_cond.f90
1.45 | SOme compilers do not like the "X" format descriptor alone |
09:54 | giannozz |
PW/divide_class_so.f90
1.8.2.3 Doc/BUGS 1.36.2.15 | Yet Another Final Bug in stable release |
2009-04-20 | |||
11:59 | dalcorso |
PW/divide_class_so.f90
1.12 | Bug fix: problem in the character table of C_4h double group. |
2009-04-17 | |||
08:34 | giannozz |
PWCOND/do_cond.f90
1.31.2.2 | Yet another bug fix for stable version: PWCOND hadn't been properly patched. This will be version 4.0.5 and will be the last version published on www.quantum-espresso.org; next versions should be published on qe-forge.org |
2009-04-15 | |||
07:11 | giannozz |
Doc/BUGS
1.52 | Updated |
07:11 | giannozz |
Modules/read_upf_v2.f90
1.14 | Nonstandard line continuantions again |
07:10 | giannozz |
PW/Makefile
1.205 PW/dndepsilon.f90 1.29 PW/dndtau_of_k.f90 1.7 PW/dprojdepsilon.f90 1.25 PW/dprojdtau.f90 1.22 PW/force_hub.f90 1.34 PW/stres_hub.f90 1.28 PW/vhpsi.f90 1.19 | Forces and stresses for LDA+U in the Gamma case are implemented. Not yet tested in parallel. Some cleanup in LDA+U part. |
07:09 | giannozz |
PW/input.f90
1.266 | Nonstandard continuation lines made standard (some compilers complain) |
2009-04-14 | |||
14:54 | ccavazzoni |
PW/vloc_psi.f90
1.18 | - bug fix in the task_group source lines, a sum with a temporary array was dropped in a recent clean-ups |
2009-04-10 | |||
11:20 | kokalj |
clib/eval_infix.c
1.7 | Fixing an overflow bug: for(i=0;i-len-1;i++) strHelper[i]=' ' This was probably a typo and i<len-1 was meant. This overflow bug had a very severe consequence on one of my machine: all negative values were parsed as being positive. Adding a check that a maximum size of len is 256, and also the length of strHelper/strError strings changed to 257, or the last char in strExpression was eaten. For more detailes see the file. |
2009-04-08 | |||
13:24 | obm |
Modules/xml_io_base.f90
1.81 PW/pw_restart.f90 1.110 PW/read_file.f90 1.80 PW/realus.f90 1.37 | Added support for reading and writing real_space and tqr control flags (
to pwscf punch card). Since the norm of the wfs change, knowing the level of approximation used in the ground state calculation is crucial for post processing programs. |
2009-04-07 | |||
08:34 | obm |
PW/realus.f90
1.36 | Corrected the interpolation scheme of beta functions. |
2009-04-06 | |||
11:54 | obm |
Modules/Makefile
1.95 Modules/read_cards.f90 1.101 | The "compiler bug" I have mentioned is gone now. Tried both with Intel compiler 10.1 and 11.0. Removing modifications. |
08:21 | ccavazzoni |
PP/wannier_ham.f90
1.4 | - bug fix: the correct way of representing a "back slash" in Fortran string is " \\ " and not " \ ". IBM xlf compiler was not able to compile this source file |
2009-04-05 | |||
08:47 | giannozz |
CPV/cg.f90
1.18 CPV/cglib.f90 1.36 CPV/cplib.f90 1.182 CPV/wrapper.f90 1.11 | wraper.f90 was actually already unused |
08:37 | giannozz |
CPV/cplib.f90
1.181 CPV/ortho_base.f90 1.53 CPV/wrapper.f90 1.10 | Old wrappers for ssum and mxma should be removed. For the time being, I have removed ssum and a few (outdated) references to MXMA |
08:36 | giannozz |
Modules/wrappers.f90
1.2 | Added a few lines of comment |
08:35 | giannozz |
GIPAW/Makefile
1.26 | Added wrapper module |
08:35 | giannozz |
Doc/BUGS
1.51 | Updated with info on the fortran-to-C string bug. Baris, please verify if your "compiler bug" is still around, remove your workarounds if not |
08:24 | ccavazzoni |
flib/lapack_all.f
1.7 | -adding lapack subroutine required by ScaLAPACK and not included in essl. These are required to link ScaLAPACK (and not pessl) on IBM AIX systems |
08:02 | ccavazzoni |
atomic/make.depend
1.35 | - outdated dependencies |
07:56 | ccavazzoni |
D3/Makefile
1.139 Gamma/Makefile 1.148 PH/Makefile 1.171 PH/make.depend 1.60 PWCOND/Makefile 1.117 PWCOND/make.depend 1.22 VdW/Makefile 1.27 | - adding module wrappers.o |
07:54 | ccavazzoni |
PP/Makefile
1.180 PP/make.depend 1.37 PP/pw_export.f90 1.29 PP/qexml.f90 1.13 | - call to c_mkdir replaced with call to f_mkdir |
07:51 | ccavazzoni |
clib/c_mkdir.c
1.12 clib/eval_infix.c 1.6 | - char array (string) substituted with int array, name of function modified with the addition of _int suffix |
07:47 | ccavazzoni |
CPV/Makefile
1.123 CPV/make.depend 1.71 CPV/path_routines.f90 1.23 PW/Makefile 1.204 PW/input.f90 1.265 PW/make.depend 1.127 | - direct call to C functions substituted with a call to wrappers |
07:45 | ccavazzoni |
Modules/Makefile
1.94 Modules/fft_scalar.f90 1.59 Modules/make.depend 1.64 Modules/read_cards.f90 1.100 Modules/wrappers.f90 1.1 Modules/xml_io_base.f90 1.80 | - wrappers module containing wrapper subroutines/functions used to call C functions with char arguments consistently |
2009-04-04 | |||
12:05 | ccavazzoni |
Modules/fft_parallel.f90
1.6 Modules/fft_scalar.f90 1.58 | - First implementation of a mixed MPI+OpenMP parallel FFT, working with: FFTW, ACML, ESSL drivers. - OpenMP support is still experimental, it can be selected using the preprocessor parameter -D__OPENMP but this is not enought, you have to use a compiler that parse OpenMP directives and MPI have to be thread safe! Tests have been done with IBM mpxlf compiler (under AIX) and OpenMPI 1.3.1 with intel 10.1 (under LINUX) |
2009-04-03 | |||
09:28 | dalcorso |
atomic/find_qi.f90
1.14 | Added a check to avoid the possibility of an infinite loop. |
2009-04-02 | |||
20:37 | dalcorso |
PH/bcast_ph_input.f90
1.34 PH/phcom.f90 1.47 PH/phq_readin.f90 1.79 | nrapp or nat_todo with gamma_gamma tricks is not programmed. Added a check to avoid these cases and a new input variable to disable gamma_gamma tricks from input. |
20:17 | giannozz |
Doc/BUGS
1.50 | Updated |
18:48 | giannozz |
Modules/upf.f90
1.8 | Minor corrections |
16:11 | paulatto |
Modules/read_upf_v2.f90
1.13 atomic/export_upf.f90 1.10 | UPFv2.0.1 introduced with a check for bug reported by ADC on 2009/03/16 (In the new UPF-PP format some components of qrad were not written in the UPF file) in order to force re-generation of bad pseudos. LP |
16:07 | paulatto |
CPV/read_pseudo.f90
1.77 | Fixed compatibility with UPFv2 that was broken. Please check consistency of results, as I'm not really expert of CP. LP |
16:05 | obm |
Modules/Makefile
1.93 Modules/control_flags.f90 1.81 Modules/input_parameters.f90 1.170 Modules/read_cards.f90 1.99 Modules/read_namelists.f90 1.180 PW/h_1psi.f90 1.12 PW/h_psi.f90 1.41 PW/hinit0.f90 1.24 PW/input.f90 1.264 PW/print_clock_pw.f90 1.35 PW/read_file.f90 1.79 PW/realus.f90 1.35 PW/regterg.f90 1.30 PW/rotate_wfc_gamma.f90 1.12 PW/s_1psi.f90 1.13 PW/sum_band.f90 1.76 | This is the first iteration in trying to implement a real space treatment of
projectors in USPPs. Hopefully this will allow one to study larger systems.
The modifications are done primarily keeping TDDFPT code in mind
(a branch of QE, you may see detailed explanation in qe-forge which I am trying
to keep tightly integrated). Please do not modify/beautify/make more elegant
the corresponding subroutines without prior notice, due to their dependencies.
I have tested that the current modifications do not alter the behaviour of pw.x
other than designed with a number of small tests in HG1.
Some Pointers:
-All the new subroutines reside in PW/realus.f90
-A new flag real_space in &electrons control the implementation
-tqr flag is treated seperately.
-The implementation works only for (serial) gamma point single point calculations.
ToDo:
-I have written K point and task groups implementations of most of the corresponding routines, but did not have time to implement.
-Parallelism issues are still to be checked.
-The discrepancy in total energy is <0.002 eV for cutoff of 55Ry/550Ry however,
there are some strange force components. I do not know how this will effect
a possible optimization scheme. Other: Trying the compile CVS version in HG1 of sissa, using the "default" compiler sets, I encountered a very strange compiler bug. Please have a look at Modules/read_cards.f90 for details. Remove the stupid workaround to your liking. |
2009-04-01 | |||
19:17 | dalcorso |
PH/allocate_phq.f90
1.25 | Small bug fix: variable not initialized in recent commit. |
15:39 | giannozz |
doc-def/INPUT_PW.def
1.13 | Tone's explanations added to documentation of use_masses |
15:19 | giannozz |
PW/stress.f90
1.24 | Message issued for unimplemented USPP + electric field stress calculation |
2009-03-31 | |||
19:09 | giannozz |
Modules/xml_io_base.f90
1.79 PW/io_rho_xml.f90 1.13 | Check when reading or writing "occup" and "paw" files were not parallel-safe |
14:49 | ccavazzoni |
clib/fft_stick.c
1.14 | - few more drivers useful in the MPI+OpenMP parallel FFT |
2009-03-30 | |||
15:38 | giannozz |
PW/input.f90
1.263 PW/read_conf_from_file.f90 1.22 | My previous change to read atomic positions from file in a non-scf calculation was not working as expected - workaround not completely satisfactory, though |
08:07 | giannozz |
pwtools/bands_FS.f90
1.5 | bands_FS.f90 updated (courtesy of Eyvaz Isaev) |
2009-03-27 | |||
15:54 | dalcorso |
PH/zstar_eu_us.f90
1.27 | Bug fix: effective charges dF/dE + LSDA + US were wrong. |
2009-03-25 | |||
17:20 | dalcorso |
Modules/mp_base.f90
1.8 Modules/mp_wave.f90 1.17 | Small cleanup. Just to test the mailing system. |
15:26 | dalcorso |
atomic_doc/pseudo_library/LDA/REL/N.rel-pz-rrkjus.in
1.2 atomic_doc/pseudo_library/LDA/SR/N.pz-rrkjus.in 1.2 atomic_doc/pseudo_library/PBE/REL/N.rel-pbe-rrkjus.in 1.2 atomic_doc/pseudo_library/PBE/SR/N.pbe-rrkjus.in 1.2 | Added NLCC to N pseudopotential. |
15:11 | giannozz |
CPV/cprstart.f90
1.50 CPV/fpmdpp.f90 1.23 GIPAW/gipaw_main.f90 1.11 Gamma/phcg.f90 1.21 PH/phonon.f90 1.87 PP/start_postproc.f90 1.18 PW/pwscf.f90 1.55 clib/stack.c 1.4 | #ifdef __INTEL moved inside clib/stack.c .The C code used to be compiled in all cases, causing problems in at least one obscure software configuration |
08:53 | giannozz |
Multigrid/Makefile
1.3 Multigrid/secd.c 1.2 | Unused routine removed |
2009-03-19 | |||
17:53 | giannozz |
Modules/bfgs_module.f90
1.66 PW/move_ions.f90 1.73 | Added printout of convergence criteria in bfgs |
11:46 | giannozz |
PW/setup.f90
1.163 | Added check to prevent exact exchange in 'nscf' or 'bands' calculations (it doesn't seem to work) |
2009-03-17 | |||
17:26 | giannozz |
tests/vc-relax3.out
1.2 tests/vc-relax4.out 1.2 | Removed files that shouldn't be there - PG |
17:24 | giannozz |
tests/README
1.12 tests/vc-relax3.in 1.1 tests/vc-relax3.out 1.1 tests/vc-relax3.ref 1.1 tests/vc-relax4.in 1.1 tests/vc-relax4.out 1.1 tests/vc-relax4.ref 1.1 | Added new tests for variable-cell bfgs - PG |
11:27 | giannozz |
atomic_doc/pseudo_library/LDA/SR/Au.pz-rrkj.in
1.1 atomic_doc/pseudo_library/LDA/SR/Cd.pz-rrkj.in 1.1 atomic_doc/pseudo_library/PBE/SR/Au.pbe-rrkj.in 1.1 atomic_doc/pseudo_library/PBE/SR/Cd.pbe-rrkj.in 1.1 atomic_doc/pseudo_library/PBE/SR/Sn.pbe-rrkjus.in 1.1 | A few more additions to pseudopotential input file library: norm-conserving Au and Cd (PZ and PBE), ultrasoft Sn (PBE) |
10:30 | dalcorso |
Modules/autopilot.f90
1.16 flib/sort.f90 1.9 | Small cleanup. |
10:28 | giannozz |
examples/README
1.36 examples/example26/README 1.5 examples/example26/run_example 1.7 examples/example26/reference/h2o.scf.out 1.1 examples/example26/reference/h2o.wannier.out 1.1 | Added example for Wannier function calculation using Jacobi localization. Courtesy of Sylvie Stucki and IRRMA Lausanne |
2009-03-16 | |||
14:23 | dalcorso |
Modules/write_upf_v2.f90
1.10 | Bug fix: In the new UPF-PP format some components of qrad were not written in the UPF file. |
2009-03-13 | |||
17:37 | giannozz |
PW/input.f90
1.262 | Compilation problem with PGI |
2009-03-12 | |||
10:01 | giannozz |
CPV/para.f90
1.50.2.1 Doc/BUGS 1.36.2.14 | calwf=1 option (CP with Wannier functions) was not working due to incorrect call to mpi_broadcast (courtesy of Sylvie Stucki and AP, Lausanne) |
2009-03-11 | |||
14:56 | dalcorso |
PH/gmressolve_all.f90
1.5 | Bug fix: this routine was not correct in the parallel case. |
14:17 | dalcorso |
Modules/read_cards.f90
1.98 | Bug fix: if some occupations were missing the code started an infinite loop that filled the disk with garbage. |
13:35 | dalcorso |
PH/allocate_phq.f90
1.24 PH/deallocate_phq.f90 1.13 PH/dynmatrix.f90 1.40 PH/find_mode_sym.f90 1.13 PH/phcom.f90 1.46 PH/phq_setup.f90 1.55 PH/phq_summary.f90 1.38 PH/set_irr.f90 1.16 | The displacement patterns are classified according to the irreducible representations of the small group of q. (Thanks to J. Mullen for suggesting this improvement) |
13:21 | dalcorso |
Modules/read_namelists.f90
1.179 | nspin=4 allowed in input. |
2009-03-10 | |||
15:12 | giannozz |
PW/input.f90
1.261 | nelup, neldw, nelec should be compared to real numbers |
2009-03-06 | |||
23:27 | degironc |
examples/EXX_example/run_example
1.3 examples/EXX_example/reference/c.pbe0.1nlcc.out-80 1.3 examples/EXX_example/reference/co.pbe0.1nlcc.out-80 1.3 examples/EXX_example/reference/n.pbe0.1nlcc.out-80 1.3 examples/EXX_example/reference/n2.pbe0.1nlcc.out-80 1.3 examples/EXX_example/reference/o.pbe0.1nlcc.out-80 1.3 examples/EXX_example/reference/o2.pbe0.1nlcc.out-80 1.3 examples/EXX_example/reference/si.PBE0_nq=1.out 1.3 examples/EXX_example/reference/si.PBE0_nq=2.out 1.3 examples/EXX_example/reference/si.PBE0_nq=4.out 1.3 | EXX_example has been updated |
22:11 | degironc |
PW/electrons.f90
1.199 | printout of EXX energy contributions to total energy has been corrected. CSV: Enter Log. Lines beginning with `CVS:' are removed automatically |
15:16 | dalcorso |
VdW/vdw.f90
1.8 | vdw updated with the recent changes to phonon. |
09:26 | paulatto |
flib/atomic_number.f90
1.7 | It is not a good idea to check the second element of an array which could be only one element long... added case 'X' for symbol-to-number. LP |
08:17 | dalcorso |
Modules/xml_io_base.f90
1.78 PH/ph_restart.f90 1.10 PH/q_points.f90 1.16 | Variable lnscf removed from the phonon recover file. |
2009-03-05 | |||
17:29 | dalcorso |
atomic_doc/make_clean
1.2 atomic_doc/pseudo_library/make_clean 1.1 | Added a small script to clean all the pseudopotentials in pseudo_library. |
16:11 | dalcorso |
D3/d3_setup.f90
1.31 D3/d3toten.f90 1.18 | D3 updated with the recent changes to phonon. |
2009-03-04 | |||
10:43 | giannozz |
CPV/wannier.f90
1.35 CPV/wannier_base.f90 1.8 CPV/wf.f90 1.53 Doc/INPUT_CP 1.71 Modules/input_parameters.f90 1.169 Modules/read_namelists.f90 1.178 | Added possibility to calculate Wannier functions through Jacobi rotations (for code CP) - Courtesy of Sylvie Stucki et al, IRRMA Lausanne |
2009-03-03 | |||
17:49 | giannozz |
PW/electrons.f90
1.198 | Fixed error message "charge is wrong" (charge is still wrong, but at least the error message is correct :-) |
17:40 | giannozz |
examples/example12/reference/AlwireAl.cond.out
1.16 examples/example12/reference/AlwireH.cond.out 1.17 examples/example12/reference/AlwireH.scf.out 1.20 examples/example12/reference/al.cond.out 1.16 examples/example12/reference/al.scf.out 1.20 examples/example12/reference/alwire.cond.out 1.16 examples/example12/reference/alwire.scf.out 1.20 examples/example12/reference/alwire1.scf.out 1.16 examples/example12/reference/bands.al.im 1.16 examples/example12/reference/bands.al.re 1.6 examples/example12/reference/bands.alwire.im 1.16 examples/example12/reference/bands.alwire.re 1.8 examples/example12/reference/bands.ni_down.im 1.16 examples/example12/reference/bands.ni_down.re 1.8 examples/example12/reference/ni.cond.out 1.16 examples/example12/reference/ni.scf.out 1.20 examples/example12/reference/trans.alwireh 1.11 examples/example22/reference/bands.pt.im 1.11 examples/example22/reference/pt.bands.out 1.8 examples/example22/reference/pt.cond.out 1.15 examples/example22/reference/pt.cond_t.out 1.9 examples/example22/reference/pt.nscf.out 1.22 examples/example22/reference/pt.ph.out 1.6 examples/example22/reference/pt.phX.out 1.6 examples/example22/reference/pt.scf.out 1.22 examples/example22/reference/pt.scf_ph.out 1.6 examples/example22/reference/pt.tet.out 1.17 examples/example22/reference/pt4.out 1.9 | Changed reference files of example12 and example22 (A. Smogunov) (this commit was lost when the repository was moved to qe-forge) |
2009-02-26 | |||
13:43 | paulatto |
W90/doc/user_guide/user_guide.tex
1.2 | fancyheading is being replaced with fancyhdr in all linux distributions at the point that it is not present in most of them nowadays. This check-in ports the W90 user_guide to the new package. LP |
10:39 | smogunov |
PWCOND/do_cond.f90
1.44 | Added the check on the number of allowed CPUs (A. Smogunov) |
09:54 | smogunov |
PWCOND/transmit.f90
1.21 | Slightly modified (simplified) the format of the output (A. Smogunov) |
09:07 | dalcorso |
PH/dynmat0.f90
1.14 PH/phonon.f90 1.86 PH/psyme2.f90 1.7 PP/projwfc.f90 1.83 | Small cleanup. |
2009-02-25 | |||
18:11 | paulatto |
PW/read_file.f90
1.78 | Fixed previous commit (swapped left and right side of assignment), thanks to AdC for pointing out the mistake. LP |
18:08 | giannozz |
PP/postproc.f90
1.37 doc-def/INPUT_PP.def 1.2 | I don't see any good reason why the postprocessing shouldn't work in most cases even with constrained magnetization. Only the local density of states at e_fermi, the local density of electronic entropy, the STM images should be affected by constraints on occupations. Documentation updated (plot_num=9 is obsolete) |
17:38 | smogunov |
PWCOND/allocate_cond.f90
1.13 PWCOND/compbs.f90 1.14 PWCOND/condcom.f90 1.17 PWCOND/do_cond.f90 1.43 PWCOND/scat_states_plot.f90 1.4 PWCOND/transmit.f90 1.20 | Added the possibility to calculate and to plot left moving scattering states (A. Smogunov) |
16:50 | dalcorso |
Modules/error_handler.f90
1.2 Modules/functionals.f90 1.30 Modules/mp_global.f90 1.32 Modules/read_upf_v1.f90 1.5 Modules/upf_to_internal.f90 1.15 Modules/write_upf_v2.f90 1.9 PH/star_q.f90 1.24 PH/sym_elop.f90 1.4 PH/symdyn_munu.f90 1.7 PP/add_shift_us.f90 1.8 PP/average.f90 1.29 PP/plot_io.f90 1.14 PP/sumpdos.f90 1.6 PW/dvloc_of_g.f90 1.11 PW/wfcinit.f90 1.62 PWCOND/local.f90 1.18 atomic/Makefile 1.65 atomic/ascheqps_old.f90 1.2 atomic/c6_dft.f90 1.6 atomic/compute_det.f90 1.8 atomic/lschps.f90 1.10 | Other routines with unused variables, and removed old unused routines. |
16:45 | giannozz |
configure
1.178 install/configure 1.178 configure.ac 1.161 install/configure.ac 1.161 | Some configure tweaking: added options --enable-scalapack, --disable-wrappers, better message from --help |
16:30 | dalcorso |
atomic/ascheqps.f90
1.24 | Small bug fix: problem with format. |
15:58 | dalcorso |
PH/addusdbec.f90
1.18 PH/addusdbec_nc.f90 1.9 PH/cft_wave.f90 1.5 PH/chi_test.f90 1.6 PH/compute_dvloc.f90 1.11 PH/compute_vsgga.f90 1.4 PH/dhdrhopsi.f90 1.16 PH/dvkb3.f90 1.13 PH/dynmat.f90 1.2 PH/dynmatcc.f90 1.19 PH/el_opt.f90 1.13 PH/find_mode_sym.f90 1.12 PH/generate_effective_charges_c.f90 1.3 PH/incdrhoscf.f90 1.19 PH/orthogonalize.f90 1.4 PH/pcgreen.f90 1.13 PH/random_matrix.f90 1.10 PH/rigid.f90 1.7 PH/set_drhoc.f90 1.19 PH/setlocq.f90 1.10 PH/stop_ph.f90 1.16 PH/symm.f90 1.4 PP/bands.f90 1.53 PP/chdens.f90 1.65 PP/compute_ppsi.f90 1.4 PP/compute_sigma_avg.f90 1.10 PP/dos.f90 1.38 PP/local_dos1d.f90 1.19 PP/plotband.f90 1.29 PP/plotrho.f90 1.23 PP/poormanwannier.f90 1.26 PP/postproc.f90 1.36 PP/punch_plot.f90 1.42 PP/stm.f90 1.27 PP/voronoy.f90 1.23 PP/wfdd.f90 1.9 PP/work_function.f90 1.21 PP/xsf.f90 1.8 PW/allocate_bp_efield.f90 1.6 PW/allocate_nlpot.f90 1.48 PW/c_bands.f90 1.93 PW/cegterg.f90 1.46 PW/compute_becsum.f90 1.10 PW/compute_qdipol.f90 1.8 PW/deriv_drhoc.f90 1.9 PW/dprojdepsilon.f90 1.24 PW/drhoc.f90 1.10 PW/electrons.f90 1.197 PW/ewald.f90 1.13 PW/force_hub.f90 1.33 PW/get_locals.f90 1.9 PW/ggen.f90 1.21 PW/h_psi_meta.f90 1.5 PW/init_at_1.f90 1.14 PW/init_vloc.f90 1.18 PW/input.f90 1.260 PW/kpoint_grid.f90 1.19 PW/make_pointlists.f90 1.15 PW/ortho_wfc.f90 1.3 PW/potinit.f90 1.62 PW/print_ks_energies.f90 1.3 PW/punch.f90 1.42 PW/pw_restart.f90 1.109 PW/remove_atomic_rho.f90 1.13 PW/report_mag.f90 1.12 PW/setup.f90 1.162 PW/startup.f90 1.42 PW/stres_har.f90 1.17 PW/stres_hub.f90 1.27 PW/sum_band.f90 1.75 PW/summary.f90 1.76 PW/symmetrize_at.f90 1.5 PW/symscalar.f90 1.3 PW/trnvecc.f90 1.7 PW/update_pot.f90 1.63 PW/v_of_rho.f90 1.42 PW/vloc_of_g.f90 1.13 PW/vloc_psi.f90 1.17 PW/weights.f90 1.3 PW/wsweight.f90 1.6 PWCOND/bessj.f90 1.5 PWCOND/compbs.f90 1.13 PWCOND/eigenchnl.f90 1.5 PWCOND/four.f90 1.13 PWCOND/gramsh.f90 1.5 PWCOND/init_cond.f90 1.14 PWCOND/integrals.f90 1.7 PWCOND/jbloch.f90 1.10 PWCOND/openfil_cond.f90 1.2 PWCOND/poten.f90 1.16 PWCOND/realus_scatt.f90 1.2 PWCOND/rotproc.f90 1.13 PWCOND/scat_states_plot.f90 1.3 PWCOND/transmit.f90 1.19 atomic/ascheq.f90 1.9 atomic/compute_phi.f90 1.23 atomic/compute_phi_tm.f90 1.5 atomic/compute_phius.f90 1.15 atomic/compute_potps.f90 1.4 atomic/compute_potps_new.f90 1.3 atomic/compute_solution.f90 1.9 atomic/descreening.f90 1.21 atomic/dfx_new.f90 1.6 atomic/dir_outward.f90 1.10 atomic/dirsol.f90 1.12 atomic/drhoofv.f90 1.4 atomic/elsd_highv.f90 1.3 atomic/elsdps.f90 1.20 atomic/elsdps_paw.f90 1.4 atomic/esic.f90 1.9 atomic/export_upf.f90 1.9 atomic/integrate_outward.f90 1.8 atomic/ld1.f90 1.18 atomic/ld1_readin.f90 1.80 atomic/ld1_setup.f90 1.31 atomic/lderiv.f90 1.17 atomic/lderivps.f90 1.16 atomic/new_potential.f90 1.12 atomic/partial_wave_expansion.f90 1.6 atomic/pseudo_q.f90 1.3 atomic/pseudovloc.f90 1.17 atomic/read_pseudo_ncpp.f90 1.2 atomic/run_test.f90 1.27 atomic/sic_correction.f90 1.12 atomic/write_results.f90 1.32 atomic/write_resultsps.f90 1.22 atomic/write_upf.f90 1.25 | Minor partial cleanup. Many routines declared unused variables. Many others could be cleaned. |
15:45 | paulatto |
PW/read_file.f90
1.77 | Little modification on how PAW data is read at restart, I think this is the correct way (but cannot be 100% sure it is). LP |
15:36 | paulatto |
PW/paw_init.f90
1.29 | message was printed to unit "*" instead of stdout, causing extra output in multi-image calculation. LP |
2009-02-24 | |||
10:13 | seitsonen |
GIPAW/init_gipaw_1.f90
1.7 | Removed the scaling of the pseudo wave functions after a discussion
with Matteo Calandra. apsi (Ari P Seitsonen, IMPMC/Paris) |
2009-02-23 | |||
17:44 | giannozz |
Gamma/d2ion.f90
1.14 PH/d2ionq.f90 1.11 | erfc set to external, i.e. the one in erf.f90 - the system erfc on some versions of some compilers is not accurate enough, or not at all |
2009-02-20 | |||
08:25 | paulatto |
tests/paw-atom_tqr.ref
1.2 | Reference fixed (the previous version was computed with another dataset) LP |
2009-02-19 | |||
17:47 | dalcorso |
PH/transform_alphasum_so.f90
1.2 | Removed the declaration of another unused variable. |
17:10 | dalcorso |
examples/example02/run_example
1.10 examples/example14/run_example 1.6 examples/example22/run_example 1.15 examples/example24/run_example 1.8 examples/example32/run_example 1.9 | Variable lnscf is no more necessary in the ph input. Removed from all examples. |
16:38 | dalcorso |
PH/addnlcc.f90
1.21 PH/addnlcc_zstar_eu_us.f90 1.16 PH/addusddens.f90 1.22 PH/addusddense.f90 1.16 PH/drho.f90 1.30 PH/drhodvus.f90 1.20 PH/dv_of_drho.f90 1.19 PH/ef_shift.f90 1.21 PH/newdq.f90 1.23 PH/zstar_eu_us.f90 1.26 | Another small change to phonon. After recent changes, variable domag is no more necessary in several routines. |
09:49 | giannozz |
CPV/cp_restart.f90
1.91 CPV/cplib.f90 1.180 CPV/electrons.f90 1.27 CPV/init_run.f90 1.51 CPV/input.f90 1.152 CPV/main.f90 1.68 CPV/mainvar.f90 1.35 CPV/make.depend 1.70 CPV/nlcc.f90 1.26 CPV/wave_types.f90 1.8 Modules/input_parameters.f90 1.168 Modules/ions_nose.f90 1.17 Modules/make.depend 1.63 Modules/parameters.f90 1.38 Modules/read_namelists.f90 1.177 PP/projwfc.f90 1.82 PW/pwcom.f90 1.147 | Cleanup of fixed parameters - only a few remains in parameters.f90. The others have been either removed or moved to where they belong |
09:45 | giannozz |
PH/addusdynmat.f90
1.17 PH/phq_setup.f90 1.54 | Compilation problems after recent changes |
09:38 | giannozz |
XSpectra/xspectra.f90
1.6 | iargc shouldn't be defined external (gfortran doesn't like it) Same constants used in the rest of the code (please check!) |
09:14 | giannozz |
PWCOND/do_cond.f90
1.42 | Name conflict between module start_k and variable with the same name |
09:05 | giannozz |
PP/wannier_ham.f90
1.3 PP/wannier_plot.f90 1.3 | gfortran complains about length of lines (standard is 132) - do loop with real bounds is nonstandard, should be changed |
2009-02-17 | |||
14:51 | giannozz |
Modules/input_parameters.f90
1.167 Modules/make.depend 1.62 Modules/parameters.f90 1.37 Modules/stick_base.f90 1.23 Modules/wannier_new.f90 1.2 PP/wannier_ham.f90 1.2 PP/wannier_hamiltonians.f90 1.2 PP/wannier_plot.f90 1.2 PP/wannier_u_matrix.f90 1.2 PW/buffers.f90 1.3 PW/electrons.f90 1.196 PW/make.depend 1.126 PW/ortho_wfc.f90 1.2 PW/wannier_check.f90 1.2 PW/wannier_enrg.f90 1.2 PW/wannier_init.f90 1.2 PW/wannier_occ.f90 1.2 PW/wannier_proj.f90 1.2 XSpectra/xspectra.f90 1.5 pwtools/bands_FS.f90 1.4 | Tabulators replaced by white spaces (they confuse some compilers). Recent additions to parameters.f90 moved into the place where they belong (in my opinion). I don't think it is such a great idea to put parameters there, unless they are used throughout the distribution |
11:43 | giannozz |
TODO
1.102 PH/ch_psi_all.f90 1.15 PH/dvpsi_e.f90 1.35 PH/h_psiq.f90 1.15 PH/orthogonalize.f90 1.3 PW/h_1psi.f90 1.11 PW/h_psi.f90 1.40 PW/orthoatwfc.f90 1.31 PW/s_1psi.f90 1.12 PW/s_psi.f90 1.21 PW/vloc_psi.f90 1.16 Gamma/a_h.f90 1.20 Gamma/dvpsi_kb.f90 1.24 Gamma/h_h.f90 1.13 PP/projwfc.f90 1.81 PP/sym_band.f90 1.18 | More h_psi and s_psi cleanup and harmonization. There shouldn't be any side effects, but who knows |
11:41 | giannozz |
XSpectra/Makefile
1.3 XSpectra/init_xspectra_ldau.f90 1.3 | Compilation problem (wannier_new module missing) |
08:32 | paulatto |
tests/paw-atom_tqr.in
1.1 tests/paw-atom_tqr.ref 1.1 | test for real-space augmentation with paw LP |
2009-02-16 | |||
14:56 | giannozz |
PW/h_psi.f90
1.39 PW/rcgdiagg.f90 1.9 PW/regterg.f90 1.29 PW/rotate_wfc_gamma.f90 1.11 | h_psi in the Gamma case used to force the input psi(G=0) to be real, in order to prevent numerical trouble. Changed to set the output h*psi(G=0) to be real: it should be equivalent and it is much more logical. Just in case, and in order to have the same behavior, Im [psi(G=0)] is set to 0 before calls to h_psi |
13:48 | giannozz |
doc-def/INPUT_LD1.def
1.4 | Updated |
10:03 | giannozz |
PH/dvpsi_e2.f90
1.13 PH/pcgreen.f90 1.12 PH/solve_e2.f90 1.30 PH/solve_e_fpol.f90 1.19 PH/solve_linter.f90 1.84 | Unused declarations removed |
09:12 | dalcorso |
PH/add_zstar_ue.f90
1.17 PH/cgsolve_all.f90 1.15 PH/chi_test.f90 1.5 PH/dhdrhopsi.f90 1.15 PH/dielec.f90 1.21 PH/dielec_test.f90 1.8 PH/dvpsi_e2.f90 1.12 PH/dvqpsi_us_only.f90 1.15 PH/find_mode_sym.f90 1.11 PH/gmressolve_all.f90 1.4 PH/pcgreen.f90 1.11 PH/polariz.f90 1.7 PH/punch_plot_ph.f90 1.20 PH/raman_mat.f90 1.12 PH/solve_e2.f90 1.29 | Minor phonon cleanup. ZDOTC declared external. |
08:00 | giannozz |
flib/atomic_number.f90
1.6 | Yet another fix to the routines producing atomic numbers |
2009-02-15 | |||
17:29 | giannozz |
PW/h_psi.f90
1.38 | Ooops...stop -> stop_clock |
2009-02-14 | |||
14:26 | giannozz |
PW/Makefile
1.203 PW/h_psi.f90 1.37 PW/print_clock_pw.f90 1.34 PW/scf_mod.f90 1.22 PW/vhpsi_nc.f90 1.8 PW/vloc_psi.f90 1.15 | Some (unfinished) cleanup in h_psi: Vloc*psi moved to a separate routine in all cases |
14:01 | dalcorso |
D3/solve_linter_d3.f90
1.20 VdW/dvpsi_e.f90 1.10 VdW/solve_e.f90 1.16 | A few conflicts with the changes in phcom. These conflicts are due to the fact that these routines USE phcom instead of multiple USE statements. |
13:37 | dalcorso |
PH/drho.f90
1.29 | Needed for PAW recover. |
12:54 | dalcorso |
PH/add_for_charges.f90
1.19 PH/compute_vsgga.f90 1.3 PH/dielec.f90 1.20 PH/dynmat_us.f90 1.27 | Minor phonon cleanup. Removed a few declared but unused variables. |
12:43 | dalcorso |
PH/phq_init.f90
1.49 | Phonon cleanup. The structure factor and the local potential are already calculated by read_file. |
11:20 | dalcorso |
PH/make.depend
1.59 PH/phqscf.f90 1.26 PH/solve_e.f90 1.72 PH/solve_e2.f90 1.28 PH/solve_linter.f90 1.83 PH/write_rec.f90 1.4 | Added phonon recover in the PAW case. |
10:25 | dalcorso |
PH/orthogonalize.f90
1.2 | Small change. |
10:18 | dalcorso |
PH/Makefile
1.170 PH/dvpsi_e.f90 1.34 PH/orthogonalize.f90 1.1 PH/solve_e.f90 1.71 PH/solve_linter.f90 1.82 | Phonon cleanup. A single routine applies the projector in the conduction band P^+_c. |
09:05 | dalcorso |
examples/example02/run_example
1.9 | Improved output messages. |
07:46 | dalcorso |
PH/allocate_phq.f90
1.23 PH/deallocate_phq.f90 1.12 PH/dvpsi_e.f90 1.33 PH/pcgreen.f90 1.10 PH/phq_init.f90 1.48 PH/solve_e.f90 1.70 PH/solve_e_fpol.f90 1.18 PH/solve_linter.f90 1.81 | Phonon cleanup. The preconditioning variable eprec is calculated in a single place. h_diag is calculated outside the loop on the perturbations. |
06:43 | dalcorso |
PH/drho.f90
1.28 PH/set_int12_nc.f90 1.4 PH/solve_e.f90 1.69 PH/solve_linter.f90 1.80 PH/zstar_eu_us.f90 1.25 | Minor phonon cleanup. The rotation of dbecsum_nc is done in a single routine. |
06:33 | dalcorso |
PH/phcom.f90
1.45 PH/phq_setup.f90 1.53 PH/solve_e.f90 1.68 PH/solve_e2.f90 1.27 PH/solve_e_fpol.f90 1.17 PH/solve_linter.f90 1.79 | Minor cleanup of the phonon. Default value of flmixdpot set in a single place. |
2009-02-13 | |||
16:11 | giannozz |
PW/h_psi.f90
1.36 | Harmonization of the three h*psi routines (two were contain-ed, one was not: now none is contain-ed) |
12:12 | giannozz |
PP/do_initial_state.f90
1.10 | Misspells |
12:11 | giannozz |
doc-def/INPUT_PW.def
1.12 | tqr no longer experimental - it works |
12:11 | giannozz |
GIPAW/Makefile
1.25 | Compilation problem after last addition |
2009-02-12 | |||
18:15 | paulatto |
PW/realus.f90
1.34 | Realus fixed again (second derivative in first point is not first derivative in second point), actually it makes almost no difference. LP |
17:32 | paulatto |
PW/realus.f90
1.33 | For real-space augmentation only: For pseudopotentials not using analitical expression of aug.charge close to nuclei (i.e. all those generated with ld1.x), random meaningless numbers were feed to the spline interpolators for the points closer to the nucleus. This caused unexpected "wrong charge" errors and low accuracy. Agreement with G-space algorithm is now increased 10 times. LP |
14:53 | paulatto |
Modules/read_upf_v2.f90
1.12 PW/realus.f90 1.32 | Added PAW (and UPF with l-dependent augmentation) support for real-space augmentation. Fixed an harmless but annoying bug that caused the coed to access upf%qfcoef even when they were not used. LP |
09:08 | dalcorso |
PH/dvanqq.f90
1.29 PW/addusdens.f90 1.30 | Futher comments and cleanup. |
08:56 | dalcorso |
PH/adddvepsi_us.f90
1.14 PH/adddvscf.f90 1.13 PH/addusdbec.f90 1.17 PH/compute_alphasum.f90 1.18 PH/compute_becalp.f90 1.14 PH/compute_becsum_ph.f90 1.6 PH/compute_weight.f90 1.12 PH/dvqpsi_us.f90 1.20 PH/dynmat_us.f90 1.26 | Some comments in the phonon code updated. References to the formulas in notes substituted with references to the formulas in PRB 64, 235118 (2001). |
08:24 | giannozz |
PH/make.depend
1.58 | Dependencies updated |
08:22 | giannozz |
Modules/parallel_types.f90
1.8 Modules/ptoolkit.f90 1.67 Modules/zhpev_drv.f90 1.6 flib/Makefile 1.65 flib/blockset.f90 1.2 flib/ilcm.f 1.2 flib/indxg2l.f 1.3 flib/indxg2p.f 1.3 flib/indxl2g.f 1.5 flib/infog1l.f 1.5 flib/infog2l.f 1.5 flib/npreroc.f 1.3 flib/numroc.f 1.2 flib/ownerof.f90 1.4 | Unused routines removed |
08:09 | degironc |
CPV/Makefile
1.122 D3/Makefile 1.138 Gamma/Makefile 1.147 PH/Makefile 1.169 PWCOND/Makefile 1.116 VdW/Makefile 1.26 | additions to makefile files needed by the new DFT+DMFT part |
08:07 | degironc |
PW/Makefile
1.202 PW/allocate_wfc.f90 1.21 PW/clean_pw.f90 1.57 PW/close_files.f90 1.11 PW/hinit1.f90 1.15 PW/init_run.f90 1.38 PW/input.f90 1.259 PW/make.depend 1.125 PW/openfil.f90 1.40 PW/ortho_wfc.f90 1.1 PW/wannier_check.f90 1.1 PP/Makefile 1.179 PP/make.depend 1.36 PP/wannier_ham.f90 1.1 PP/wannier_hamiltonians.f90 1.1 PW/wannier_clean.f90 1.1 PW/wannier_enrg.f90 1.1 PW/wannier_init.f90 1.1 PW/wannier_occ.f90 1.1 PW/wannier_proj.f90 1.1 PW/wfcinit.f90 1.61 Modules/Makefile 1.92 Modules/input_parameters.f90 1.166 Modules/io_files.f90 1.39 PP/wannier_plot.f90 1.1 PP/wannier_u_matrix.f90 1.1 PP/wannier_umatrix_subroutines.f 1.1 Modules/make.depend 1.61 Modules/parameters.f90 1.36 Modules/read_cards.f90 1.97 Modules/read_namelists.f90 1.176 Modules/wannier_new.f90 1.1 | new files and modifications needed to extract a TB hamiltonian in order to
perform a DFT+DMFT calculation.
contributed by Dmtry Korotin, V.I. Anisimov, N. Binggeli et al.
The DMFT part will be loaded separately into QE-forge. SdG |
2009-02-10 | |||
17:36 | giannozz |
examples/example07/README
1.3 | Explicit statement that unshifted grids are needed |
15:18 | giannozz |
PP/dos.f90
1.37 PP/pw2casino.f90 1.51 | Minor change and suggestions by Karoly Nemeth about pw2casino |
15:15 | giannozz |
PW/realus.f90
1.31 | Real-space calculation of Q(r) had a bug that becomes apparent only with v.2 UPF pseudopotentials (qfunc not allocated for non-ultrasoft pp) |
2009-02-09 | |||
17:01 | seitsonen |
GIPAW/gipaw_module.f90
1.31 GIPAW/paw_gipaw.f90 1.7 | Moved the initialisation of 'paw_recon[nsp]' into a new location where it
is more logical and easier to catch errors. Thanks to error report from
Christos Gougoussis and Matteo Calandra (IMPMC, Paris). apsi = Ari P Seitsonen |
16:58 | giannozz |
PW/make.depend
1.124 PW/read_pseudo.f90 1.38 | Less alarmistic message when atomic wavefunction are renormalized. Reminder: never ever write "WARNING" on output without a good reason |
08:27 | dalcorso |
CPV/cp_restart.f90
1.90 Modules/xml_io_base.f90 1.77 PW/pw_restart.f90 1.108 | Problem with compilation. |
2009-02-08 | |||
17:48 | dalcorso |
PH/bcast_ph_input.f90
1.33 | Bug fix: missing broadcast of the frequencies. |
17:27 | dalcorso |
PH/solve_e.f90
1.67 PH/solve_e2.f90 1.26 PH/solve_linter.f90 1.78 PH/write_rec.f90 1.3 | Phonon cleanup. The reading of the recover file is done by a single routine. |
17:14 | dalcorso |
PH/phq_setup.f90
1.52 | Bug fix: the phonon recover with modenum /= 0 was not working any more. This bug was introduced in the cvs version on 01 Sep, 2008. |
17:06 | dalcorso |
Modules/xml_io_base.f90
1.76 PW/pw_restart.f90 1.107 | Bug fix: the phonon recover with US-PPs was not working any more. This bug was introduced in the cvs version on Sep. 18, 2008. |
2009-02-06 | |||
18:17 | giannozz |
atomic/write_results.f90
1.31 atomic/write_resultsps.f90 1.21 | First attempt towards an easier to plot format for atomic pseudo-wavefunctions. Not sure it works in all cases, though. The format of file_wavefunctionsps is basically unchanged, but all-electron wavefunctions are added in the right side of the file, with the same ordering and lables |
2009-02-05 | |||
16:17 | giannozz |
PW/input.f90
1.258 | Last commit broke metadynamics - should be fixed now. Anybody knowing what the option 'phase_space' is supposed to do, and whether it can be used independently of metadynamics? |
2009-02-04 | |||
20:57 | giannozz |
atomic/ld1_readin.f90
1.79 | More explicit error message |
20:54 | giannozz |
Modules/autopilot.f90
1.15 Modules/input_parameters.f90 1.165 Modules/read_cards.f90 1.96 | Spelling errors |
18:16 | giannozz |
Doc/BUGS
1.49 | Updated - please do not forget to mention fixed bugs here! |
18:15 | giannozz |
Doc/BUGS
1.36.2.13 Modules/read_upf_v2.f90 1.10.2.1 PW/divide_class.f90 1.11.2.2 PW/divide_class_so.f90 1.8.2.2 PW/gen_us_dj.f90 1.24.2.1 PW/gen_us_dy.f90 1.21.2.1 PH/solve_e.f90 1.57.2.1 PH/solve_e_fpol.f90 1.11.2.1 dev-tools/release.sh 1.1.2.6 | More minor bugs backported |
17:18 | dalcorso |
PH/addnlcc.f90
1.20 PH/addnlcc_zstar_eu_us.f90 1.15 PH/addusddens.f90 1.21 PH/addusddense.f90 1.15 PH/addusdynmat.f90 1.16 PH/compute_vsgga.f90 1.2 PH/drho.f90 1.27 PH/drhodvloc.f90 1.14 PH/drhodvus.f90 1.19 PH/dv_of_drho.f90 1.18 PH/dvanqq.f90 1.28 PH/dynmat_us.f90 1.25 PH/ef_shift.f90 1.20 PH/newdq.f90 1.22 PH/symdvscf.f90 1.12 PH/syme.f90 1.13 PH/zstar_eu_us.f90 1.24 PW/addusdens.f90 1.29 PW/compute_dip.f90 1.19 PW/newd.f90 1.45 PW/noncol.f90 1.16 PW/read_file.f90 1.76 PW/realus.f90 1.30 PW/setup.f90 1.161 PW/stres_loc.f90 1.29 | Cleanup of the phonon code. In the noncollinear case, the spin indeces are calculated only once, not in every routine. |
15:28 | giannozz |
Doc/BUGS
1.36.2.12 PH/addnlcc_zstar_eu_us.f90 1.12.2.1 | One more bug fix backported |
15:10 | giannozz |
PW/input.f90
1.257 Doc/BUGS 1.48 | starting_magnetization should not exceed +/- 1 |
15:08 | giannozz |
Doc/BUGS
1.36.2.11 Modules/version.f90 1.15.2.5 PW/compute_dip.f90 1.15.2.2 | Final bug from Lorenzo. Any more? |
14:14 | paulatto |
Doc/BUGS
1.47 | Detailed specification of previous bug-fix. LP |
13:44 | dalcorso |
PH/addnlcc_zstar_eu_us.f90
1.14 | Bug fix: problem with effective charges d Force / d E in the noncollinear+NLCC case. |
13:44 | paulatto |
PW/compute_dip.f90
1.18 | In the tefield case, code assumed external electric field parallel to z axis all the other cases produced grossly wrong results. LP |
13:38 | giannozz |
Doc/BUGS
1.36.2.10 PH/matdyn.f90 1.6.2.2 PWCOND/do_cond.f90 1.31.2.1 PWCOND/init_gper.f90 1.6.2.1 | Final bug fixes to 4.0.4 |
11:08 | giannozz |
doc-def/INPUT_PW.def
1.11 | Documentation updated |
10:25 | dalcorso |
PH/adddvscf.f90
1.12 PH/addusdbec.f90 1.16 PH/addusdbec_nc.f90 1.8 PH/cch_psi_all.f90 1.6 PH/ch_psi_all.f90 1.14 PH/compute_alphasum.f90 1.17 PH/compute_becalp.f90 1.13 PH/compute_becsum_ph.f90 1.5 PH/compute_drhous.f90 1.19 PH/compute_drhous_nc.f90 1.5 PH/compute_nldyn.f90 1.16 PH/compute_weight.f90 1.11 PH/deallocate_phq.f90 1.11 PH/drhodv.f90 1.20 PH/dvqpsi_us.f90 1.19 PH/dvqpsi_us_only.f90 1.14 PH/dynmat_us.f90 1.24 PH/incdrhoscf.f90 1.18 PH/incdrhoscf_nc.f90 1.5 PH/incdrhous.f90 1.17 PH/incdrhous_nc.f90 1.7 PH/phcom.f90 1.44 PH/phonon.f90 1.85 PH/phq_init.f90 1.47 PH/solve_linter.f90 1.77 | Further cleanup of the phonon code. The indeces of k and k+q are no more recalculated in every routine. |
09:41 | giannozz |
Gamma/make.depend
1.21 PH/make.depend 1.57 PW/input.f90 1.256 PW/symmetrize_at.f90 1.4 | 1) Non scf calculations use atomic positions from the data filem no longer those provided in input. I think that this is the correct behaviour and that the previous one was a source of trouble and of useless additional work. I cannot see any reason why one should perform a non scf calculation with one set of atomic positions and the scf potential relative to a different one. 2) After a reshuffling of input.f90 (which has become a mess beyond control), the check on starting_magnetization works again. input.f90 should be rewritten like the corresponding routine of CP. 3) Dependencies updated |
08:36 | dalcorso |
PW/compute_becsum.f90
1.9 | Small cleanup. |
08:28 | dalcorso |
PH/addnlcc.f90
1.19 PH/addnlcc_zstar_eu_us.f90 1.13 PH/addusdbec.f90 1.15 PH/addusdbec_nc.f90 1.7 PH/addusddens.f90 1.20 PH/addusddense.f90 1.14 PH/addusdynmat.f90 1.15 PH/allocate_part.f90 1.7 PH/allocate_phq.f90 1.22 PH/cch_psi_all.f90 1.5 PH/ch_psi_all.f90 1.13 PH/compute_alphasum.f90 1.16 PH/compute_becsum_ph.f90 1.4 PH/compute_drhous.f90 1.18 PH/compute_drhous_nc.f90 1.4 PH/compute_nldyn.f90 1.15 PH/compute_weight.f90 1.10 PH/deallocate_phq.f90 1.10 PH/drho.f90 1.26 PH/drhodv.f90 1.19 PH/drhodvloc.f90 1.13 PH/drhodvus.f90 1.18 PH/dv_of_drho.f90 1.17 PH/dvanqq.f90 1.27 PH/dvqpsi_us.f90 1.18 PH/dvqpsi_us_only.f90 1.13 PH/dynmat_us.f90 1.23 PH/incdrhoscf.f90 1.17 PH/incdrhoscf_nc.f90 1.4 PH/newdq.f90 1.21 PH/ph_restart.f90 1.9 PH/phq_readin.f90 1.78 PH/phq_setup.f90 1.51 PH/symdvscf.f90 1.11 PH/syme.f90 1.12 PH/zstar_eu_us.f90 1.23 | Minor cleanup of the phonon code (part 2). USE phcom and USE pwcom substituted by multiple USE statements. |
2009-02-02 | |||
10:52 | dalcorso |
PH/add_dkmds.f90
1.16 PH/add_for_charges.f90 1.18 PH/add_zstar_ue.f90 1.16 PH/add_zstar_ue_us.f90 1.16 PH/adddvepsi_us.f90 1.13 PH/addusldos.f90 1.15 PH/bcast_ph_input.f90 1.32 PH/cft_wave.f90 1.4 PH/chi_test.f90 1.4 PH/clinear.f90 1.3 PH/compute_becalp.f90 1.12 PH/compute_dvloc.f90 1.10 PH/deallocate_part.f90 1.4 PH/dhdrhopsi.f90 1.14 PH/dielec.f90 1.19 PH/dielec_test.f90 1.7 PH/drhodvnl.f90 1.16 PH/dvkb3.f90 1.12 PH/dvpsi_e.f90 1.32 PH/dvpsi_e2.f90 1.11 PH/dynmat0.f90 1.13 PH/dynmatcc.f90 1.18 PH/dynmatrix.f90 1.39 PH/el_opt.f90 1.12 PH/h_psiq.f90 1.14 PH/incdrhous.f90 1.16 PH/incdrhous_nc.f90 1.6 PH/localdos.f90 1.27 PH/mode_group.f90 1.3 PH/pcgreen.f90 1.9 PH/phq_init.f90 1.46 PH/phq_recover.f90 1.26 PH/phq_summary.f90 1.37 PH/phqscf.f90 1.25 PH/polariz.f90 1.6 PH/print_clock_ph.f90 1.13 PH/psidspsi.f90 1.17 PH/psym_dmag.f90 1.5 PH/psym_dmage.f90 1.5 PH/psymdvscf.f90 1.12 PH/punch_plot_e.f90 1.23 PH/punch_plot_ph.f90 1.19 PH/raman.f90 1.10 PH/raman_mat.f90 1.11 PH/set_drhoc.f90 1.18 PH/set_dvscf.f90 1.5 PH/setup_dgc.f90 1.17 PH/sgam_ph.f90 1.4 PH/solve_e.f90 1.66 PH/solve_e2.f90 1.25 PH/solve_e_fpol.f90 1.16 PH/solve_e_nscf.f90 1.5 PH/sym_and_write_zue.f90 1.16 PH/sym_def.f90 1.10 PH/sym_dmag.f90 1.5 PH/sym_dmage.f90 1.3 PH/syme2.f90 1.6 PH/zstar_eu.f90 1.25 | Minor cleanup of the phonon code. USE phcom substituted with multiple USE statements in many routines. |
08:35 | dalcorso |
PH/davcio_drho.f90
1.16 PH/psyme.f90 1.12 PH/psyme2.f90 1.6 PH/stop_ph.f90 1.15 | Minor cleanup. |
08:25 | dalcorso |
PH/solve_e_fpol.f90
1.15 | Bug fix: missing deallocation. |
2009-02-01 | |||
15:50 | giannozz |
flib/startup.f90
1.3 flib/syncronize.f90 1.3 | Unused routines removed |
14:27 | giannozz |
atomic/export_upf.f90
1.8 atomic/import_upf.f90 1.5 atomic/ld1_readin.f90 1.78 | Uninitialized variables related to 1/r pseudopotentials |
2009-01-31 | |||
14:42 | cavazzon |
PW/setup.f90
1.160 | - bug fix: there was a synchronization problem between processor groups associated with different images (ex. NEB) when the code was compiled for SCALAPACK. |
2009-01-30 | |||
14:52 | dalcorso |
PH/ef_shift.f90
1.19 | Problem with the Fermi energy shift in the noncollinear magnetic case. |
14:47 | dalcorso |
PH/solve_e.f90
1.65 PH/transform_dbecsum_so.f90 1.2 | Missing deallocation in solve_e in the noncollinear/spin-orbit case. Cleanup. |
14:41 | dalcorso |
PW/gen_us_dj.f90
1.25 PW/gen_us_dy.f90 1.22 | Missing deallocation when spline_ps is true. |
09:14 | dalcorso |
PW/divide_class.f90
1.15 PW/divide_class_so.f90 1.11 | Bug fix: yet another problem with D_2h. |
2009-01-27 | |||
10:25 | dalcorso |
PW/divide_class.f90
1.14 PW/divide_class_so.f90 1.10 | Bug fix: a problem with D_2h in special cases. |
2009-01-26 | |||
21:12 | giannozz |
configure
1.177 configure.ac 1.160 install/configure 1.177 install/configure.ac 1.160 | Better treatment of the case of mismatching serial/parallel compiler: parallel one prevails |
17:15 | giannozz |
PW/electrons.f90
1.195 | Cleanup |
2009-01-21 | |||
16:59 | dalcorso |
atomic_doc/pseudo_library/LDA/REL/H.rel-pz-rrkjus.in
1.2 atomic_doc/pseudo_library/LDA/REL/O.rel-pz-rrkjus_h.in 1.1 atomic_doc/pseudo_library/LDA/SR/H.pz-rrkjus.in 1.2 atomic_doc/pseudo_library/LDA/SR/O.pz-rrkjus_h.in 1.1 atomic_doc/pseudo_library/PBE/REL/H.rel-pbe-rrkjus.in 1.2 atomic_doc/pseudo_library/PBE/REL/O.rel-pbe-rrkjus_h.in 1.1 atomic_doc/pseudo_library/PBE/SR/H.pbe-rrkjus.in 1.2 atomic_doc/pseudo_library/PBE/SR/O.pbe-rrkjus_h.in 1.1 | A hard oxygen PP added (to be used for short OH bonds). H PPs modified. |
2009-01-20 | |||
21:00 | giannozz |
PH/matdyn.f90
1.14 | Not sure the calculation of dynamical matrices for supercells works, but for sure, it wasn't working |
2009-01-15 | |||
16:55 | dalcorso |
Gamma/Makefile
1.146 Gamma/cg_setupdgc.f90 1.13 Gamma/dgcxc.f90 1.7 Gamma/dgcxc_spin.f90 1.7 | Further cleanup. |
16:34 | dalcorso |
Modules/read_upf_v2.f90
1.11 | Bug fix: some variables were allocated twice in the reader of the new pp format. |
12:54 | paulatto |
Modules/fft_scalar.f90
1.57 | I've added #error preprocessor directives to stop compilation when no
fft driver is specified. This prevents confusing and annoying errors
at runtime. This is standard ANSI C, so should be supported by all preprocessors, anyway I've left the runtime checks there just in case. LP |
2009-01-13 | |||
17:30 | paulatto |
atomic_doc/paw_library/input/Fe.in
1.2 | previous versione of the Fe pseudopotential was not working correctly
in some random cases for some not very well undestood reason. This works fine and is considerably softer. Thanks to Dario Alfé who pointed it out and helped fixing it. LP |
08:30 | giannozz |
PH/make.depend
1.56 | dependencies updated |
08:29 | giannozz |
Modules/mp_wave.f90
1.16 Modules/read_namelists.f90 1.175 | Compilation in serial case fixed |
2009-01-12 | |||
17:25 | cavazzon |
CPV/bforceion.f90
1.10 CPV/cg_sub.f90 1.71 CPV/cglib.f90 1.35 CPV/chargedensity.f90 1.45 CPV/cp_interfaces.f90 1.25 CPV/cplib.f90 1.179 CPV/cplib_meta.f90 1.15 CPV/cpr.f90 1.191 CPV/dealloc.f90 1.21 CPV/dforceb.f90 1.10 CPV/exch_corr.f90 1.43 CPV/fromscra.f90 1.59 CPV/gtable.f90 1.11 CPV/init_run.f90 1.50 CPV/inner_loop.f90 1.28 CPV/inner_loop_cold.f90 1.16 CPV/mainvar.f90 1.34 CPV/make.depend 1.69 CPV/modules.f90 1.69 CPV/nl_base.f90 1.30 CPV/ortho.f90 1.39 CPV/ortho_base.f90 1.52 CPV/para.f90 1.51 CPV/qmatrixd.f90 1.14 CPV/vol_clu.f90 1.6 CPV/wannier.f90 1.34 CPV/wannier_base.f90 1.7 CPV/wf.f90 1.52 | - Explicit MPI_XXXX calls substituted by calls to "mp" wrappers. - Parallelization of some beta.dot.c arrays to reduce the memory requirement of the code when using many processors - cleanup in wannier functions related subroutines - various cleanup |
17:20 | cavazzon |
Modules/mp.f90
1.41 Modules/mp_base.f90 1.7 Modules/mp_wave.f90 1.15 Modules/ptoolkit.f90 1.66 | - new "mp" subroutines required by CP with wannier functions - cleanup |
08:08 | giannozz |
TODO
1.101 doc-def/INPUT_PW.def 1.10 flib/functionals.f90 1.10 | Minor documentation updates: added references for more functionals (please check), removed nonexistent option cell_dofree='volume' |
2009-01-01 | |||
12:50 | dalcorso |
examples/example32/run_example
1.8 examples/example32/reference/Cu.phG_pbe.out 1.1 examples/example32/reference/Cu.scf_pbe.out 1.1 | Added an example of DFPT+PAW+GGA. |
12:44 | dalcorso |
PH/phq_setup.f90
1.50 PW/paw_onecenter.f90 1.28 | Added support for DFPT+PAW+GGA.(Still experimental) |
10:38 | dalcorso |
PH/Makefile
1.168 PH/apply_dpot.f90 1.1 PH/solve_e.f90 1.64 PH/solve_linter.f90 1.76 | Cleanup. |
10:31 | dalcorso |
Modules/functionals.f90
1.29 PH/Makefile 1.167 PH/dgcxc.f90 1.6 PH/dgcxc_spin.f90 1.6 PH/setup_dgc.f90 1.16 | dgcxc and dgcxc_spin moved to Modules/functionals.f90. |
2008-12-23 | |||
15:58 | giannozz |
Modules/functionals.f90
1.28 | References and documentation updated for latest functionals |
2008-12-22 | |||
16:28 | cavazzon |
Modules/ptoolkit.f90
1.65 CPV/cg_sub.f90 1.70 CPV/inner_loop_cold.f90 1.15 PP/projwfc.f90 1.80 | - substitution of deferred dimensions (*) with actual dimensions . This will remove compilation problems with some version of gfortran compiler |
14:35 | giannozz |
atomic_doc/pseudo_library/PBE/SR/Mg.pbe-rrkj.in
1.1 | Added input file for Mg - PP currently under testing (not sure it is good) |
2008-12-15 | |||
12:01 | cavazzon |
CPV/cp_interfaces.f90
1.24 CPV/cpr.f90 1.190 CPV/fromscra.f90 1.58 CPV/init_run.f90 1.49 CPV/make.depend 1.68 CPV/restart.f90 1.88 CPV/restart_sub.f90 1.77 CPV/wannier.f90 1.33 | - cleanup |
2008-12-12 | |||
15:48 | paulatto |
PW/paw_onecenter.f90
1.27 | Removed obsolete comment LP |
10:14 | dalcorso |
PH/ef_shift.f90
1.18 PH/localdos.f90 1.26 PH/solve_linter.f90 1.75 | Added the case DFPT+PAW+shift of Fermi energy. |
2008-12-11 | |||
10:02 | paulatto |
examples/README
1.35 | Some of the question more frequently asked in the mailing list have a specific example, e.g. WorkFct_example, GIPAW_example. I've added minimal documentation for these examples in the README file. LP |
2008-12-10 | |||
17:52 | dalcorso |
PH/solve_linter.f90
1.74 | A problem with mixing in DFPT+PAW+parallel_case. |
2008-12-08 | |||
12:55 | cavazzon |
Modules/dspev_drv.f90
1.9 Modules/make.depend 1.60 Modules/ptoolkit.f90 1.64 Modules/zhpev_drv.f90 1.5 CPV/Makefile 1.121 CPV/eigs0.f90 1.27 CPV/ortho_base.f90 1.51 PW/cdiaghg.f90 1.44 PW/rdiaghg.f90 1.32 | - cleanup of scalapack and other linear algebra subroutines |
2008-12-05 | |||
10:13 | giannozz |
CPV/eigs0.f90
1.26 CPV/ortho_base.f90 1.50 Modules/ptoolkit.f90 1.63 PW/make.depend 1.123 PH/make.depend 1.55 | Added missing #ifdef SCALAPACK to fix compilation problem in serial case; make.depend updated |
09:31 | kokalj |
GUI/PWgui/make.usage
1.5 | improved description |
09:30 | kokalj |
GUI/PWgui/BUGS
1.7 GUI/PWgui/COPYRIGHT 1.2 GUI/PWgui/INSTALL 1.9 GUI/PWgui/README 1.6 GUI/PWgui/THANKS 1.5 GUI/PWgui/TODO 1.6 | updating the readme-files: in particular INSTALL files have been substantially shortened (hopefully its more understandable now) |
08:33 | kokalj |
GUI/PWgui/VERSION
1.17 | updating version to 4.1CVS |
08:33 | kokalj |
GUI/PWgui/Makefile
1.11 | one image file was not inluded in the tar.gz file, which prevented the source PWgui-VERSION.tar.gz file from working |
2008-12-04 | |||
17:32 | cavazzon |
PW/rdiaghg.f90
1.31 | - contained subroutine scalapack_drv in PW/rdiaghg.f90 and CPV/ortho_base.f90 moved to Modules/ptoolkit.f90 |
17:32 | cavazzon |
CPV/eigs0.f90
1.25 CPV/ortho_base.f90 1.49 | - contained subroutine scalapack_drv in PW/rdiaghg.f90 and CPV/ortho_base.f90 moved to Modules/ptoolkit.f90 - eigenvalues computed with the distributed matrix |
17:31 | cavazzon |
Modules/dspev_drv.f90
1.8 Modules/ptoolkit.f90 1.62 | - contained subroutine scalapack_drv in PW/rdiaghg.f90 and CPV/ortho_base.f90 moved to Modules/ptoolkit.f90 - pdspev driver modified to include the possibility to compute only the eigenvalues of a distributed matrix |
2008-12-03 | |||
09:22 | dalcorso |
examples/README
1.34 examples/example32/README 1.3 examples/example32/run_example 1.7 examples/example32/reference/c.phG.out 1.1 examples/example32/reference/c.phX.out 1.1 examples/example32/reference/c.scf.out 1.1 examples/example32/reference/ch4.nm.out 1.1 examples/example32/reference/ch4.scf.out 1.1 pseudo/C.lda-paw_kj.UPF 1.1 pseudo/H.lda-paw_kj.UPF 1.1 | Added an example of ph.x with PAW. |
2008-12-02 | |||
17:47 | dalcorso |
PH/addusddens.f90
1.19 PH/allocate_phq.f90 1.21 PH/deallocate_phq.f90 1.9 PH/drho.f90 1.25 PH/drhodvus.f90 1.17 PH/newdq.f90 1.20 PH/phcom.f90 1.43 PH/phq_readin.f90 1.77 PH/phq_setup.f90 1.49 PH/set_defaults_pw.f90 1.18 PH/solve_e.f90 1.63 PH/solve_linter.f90 1.73 PH/zstar_eu_us.f90 1.22 PW/paw_init.f90 1.28 PW/paw_onecenter.f90 1.26 | DFPT with PAW (initial implementation). |
12:38 | giannozz |
PWCOND/make.depend
1.21 | make.depend updated |
12:13 | kokalj |
dev-tools/helpdoc.d/guihelp.tcl
1.2 | adding one exception to def vs module file comparison for automatic pwgui help file creation (alpha_mix(1) <--> alpha_mix(niter)) |
12:11 | kokalj |
dev-tools/check_gui
1.3 | check_gui now works even if PWGUI env.variable is not defined. It tries to guess the location of CVS PWgui directory |
12:09 | kokalj |
doc-def/INPUT_PW.def
1.9 | typo correction, some re-formating, and cleanup |
12:07 | kokalj |
GUI/Guib/ChangeLog
1.15 | updating ... |
12:07 | kokalj |
GUI/Guib/src/gui.itcl
1.11 | adding kind of limited-support for mouse-wheel to scrolled notebook's pages |
12:03 | kokalj |
GUI/Guib/guib.theme
1.6 | enlarged windows ... (tabnotebook & scrolledframe) |
12:02 | kokalj |
GUI/PWgui/ChangeLog
1.20 | updating ... |
12:01 | kokalj |
GUI/PWgui/modules/atomic/atomic.tcl
1.9 | updating pwgui's atomic module |
12:01 | kokalj |
GUI/PWgui/modules/ph/ph-event.tcl
1.5 GUI/PWgui/modules/ph/ph-help.tcl 1.6 GUI/PWgui/modules/ph/ph.tcl 1.6 | updating pwgui's ph.x module |
12:00 | kokalj |
GUI/PWgui/modules/pw/pw-event.tcl
1.14 GUI/PWgui/modules/pw/pw-help.tcl 1.17 GUI/PWgui/modules/pw/pw.tcl 1.19 | updating pwgui's pw.x module |
11:59 | kokalj |
GUI/PWgui/images/pwgui-logo.gif
1.1 | new enalred image for the pwgui splash screen |
11:57 | kokalj |
GUI/PWgui/src/pwscf.theme
1.3 | enlarging a bit pwgui main window |
11:57 | kokalj |
GUI/PWgui/src/pwscf.itcl
1.11 | larger image for the pwgui splash screen |
2008-11-28 | |||
21:02 | kokalj |
GUI/PWgui/sys_utils/repack.sh
1.2 | Attempt to synchronize PWgui version with QE version. Now the dev-tools/release.sh will assign to both QE and PWgui the same version, as specified by the VERSION variable in that script. |
20:56 | kokalj |
dev-tools/release.sh
1.5 | Ups. Correcting the last commit (the make log has been commented-out for speed&testing) |
20:53 | kokalj |
dev-tools/release.sh
1.4 | Attempt to synchronize PWgui version with QE version. Now the dev-tools/release.sh will assign to both QE and PWgui the same version, as specified by the VERSION variable in that script. |
14:55 | kokalj |
Makefile
1.142 | - make tar now creates a tar file without GUI/ directory.
Use "make tar-gui" to create the corresponding PWgui-VERSION tar file. - also discarding *~ (i.e. emacs backup files) from being added to tar file |
14:46 | kokalj |
GUI/PWgui/src/pwscf.itcl
1.10 | clenup |
14:45 | kokalj |
GUI/PWgui/Makefile
1.10 | improved cvsinit target: check for the existence of lib/ directory |
14:44 | kokalj |
GUI/Guib/lib/tclIndex
1.8 | updated |
14:42 | kokalj |
GUI/Guib/src/save.itcl
1.5 | corrected handling of default file extension |
14:41 | kokalj |
GUI/Guib/src/gui.itcl
1.10 | cleanup |
2008-11-27 | |||
16:28 | dalcorso |
PH/dynmatrix.f90
1.38 | Bug fix: problem with lgamma_gamma + zue + noncubic cells. |
07:50 | giannozz |
tests/berry.in
1.1.2.1 tests/berry.in2 1.1.2.1 tests/berry.ref 1.3.2.1 tests/berry.ref2 1.4.2.1 Doc/BUGS 1.36.2.9 | Last small changes to v.4.0.4: documentation and a test updated |
2008-11-26 | |||
14:44 | kokalj |
GUI/PWgui/src/run.itcl
1.7 | cleanup |
14:44 | kokalj |
doc-def/INPUT_PWCOND.def
1.3 | didn't compile, "default" tag was mistyped as "deafult": fixed |
14:30 | dalcorso |
PH/generate_effective_charges_c.f90
1.2 | Bug fix: lgamma_gamma + zue + asr could give problems in some cases. |
2008-11-25 | |||
12:53 | sclauzer |
Modules/io_files.f90
1.38 PWCOND/Makefile 1.115 PWCOND/cond_restart.f90 1.1 PWCOND/condcom.f90 1.16 PWCOND/condmain.f90 1.2 PWCOND/do_cond.f90 1.41 PWCOND/transmit.f90 1.18 doc-def/INPUT_PWCOND.def 1.2 | Added a simple restart mechanism for transmission calculations. The partial transmission for each scattering energy and k-point will be saved in a dedicated directory (by specifying tran_prefix), and a run can be then restated using the recover flag. Added also the possibility to stop a job smoothly using the max_seconds variable from the check_stop module. |
11:22 | giannozz |
tests/relax-el.in
1.1 tests/relax-el.ref 1.1 | New test had not been added in previous commit |
2008-11-23 | |||
17:17 | dalcorso |
PH/solve_linter.f90
1.72 | Small bug fix with new recover. |
17:12 | dalcorso |
PH/ph_restart.f90
1.8 PH/phq_summary.f90 1.36 | Two small changes. |
2008-11-22 | |||
18:13 | cavazzon |
PW/rdiaghg.f90
1.30 | - SCALAPACK interface added for cholesky factorization of real matrix |
2008-11-21 | |||
17:36 | giannozz |
Doc/BUGS
1.46 Modules/read_namelists.f90 1.174 PW/input.f90 1.255 doc-def/INPUT_PW.def 1.8 | Complain if unexpected diagonalization is required |
17:12 | dalcorso |
PP/plotband.f90
1.28 | Small format change. |
17:09 | giannozz |
tests/berry.in
1.3 tests/berry.in2 1.3 tests/berry.ref 1.5 tests/berry.ref2 1.6 | Berry test updated with higher rho cutoff so that option tqr is stable |
16:23 | giannozz |
tests/README
1.11 tests/atom-lsda.ref 1.5 tests/atom-pbe.ref 1.6 tests/atom-sigmapbe.ref 1.6 tests/atom.ref 1.5 tests/berry.ref 1.4 tests/berry.ref2 1.5 tests/electric0.ref 1.2 tests/electric1.ref 1.2 tests/electric2.ref 1.2 tests/eval_infix.ref 1.2 tests/eval_infix.ref2 1.2 tests/lattice-ibrav0-abc.ref 1.5 tests/lattice-ibrav0-cell_parameters+a.ref 1.5 tests/lattice-ibrav0-cell_parameters+celldm.ref 1.5 tests/lattice-ibrav0-cell_parameters.ref 1.5 tests/lattice-ibrav1-kauto.ref 1.5 tests/lattice-ibrav1.ref 1.5 tests/lattice-ibrav10-kauto.ref 1.5 tests/lattice-ibrav10.ref 1.5 tests/lattice-ibrav11-kauto.ref 1.5 tests/lattice-ibrav11.ref 1.5 tests/lattice-ibrav12-kauto.ref 1.5 tests/lattice-ibrav12.ref 1.5 tests/lattice-ibrav13-kauto.ref 1.5 tests/lattice-ibrav13.ref 1.5 tests/lattice-ibrav14-kauto.ref 1.5 tests/lattice-ibrav14.ref 1.5 tests/lattice-ibrav2-kauto.ref 1.5 tests/lattice-ibrav2.ref 1.5 tests/lattice-ibrav3-kauto.ref 1.5 tests/lattice-ibrav3.ref 1.5 tests/lattice-ibrav4-kauto.ref 1.5 tests/lattice-ibrav4.ref 1.5 tests/lattice-ibrav5-kauto.ref 1.5 tests/lattice-ibrav5.ref 1.5 tests/lattice-ibrav6-kauto.ref 1.5 tests/lattice-ibrav6.ref 1.5 tests/lattice-ibrav7-kauto.ref 1.5 tests/lattice-ibrav7.ref 1.5 tests/lattice-ibrav8-kauto.ref 1.5 tests/lattice-ibrav8.ref 1.5 tests/lattice-ibrav9-kauto.ref 1.5 tests/lattice-ibrav9.ref 1.5 tests/lda+U-noU.ref 1.3 tests/lda+U-user_ns.ref 1.3 tests/lda+U.ref 1.3 tests/lsda-cg.ref 1.5 tests/lsda-mixing_TF.ref 1.5 tests/lsda-mixing_localTF.ref 1.5 tests/lsda-mixing_ndim.ref 1.5 tests/lsda-nelup+neldw.ref 1.5 tests/lsda-tot_magnetization.ref 1.5 tests/lsda.ref 1.6 tests/lsda.ref2 1.5 tests/md-pot_extrap1.ref 1.3 tests/md-pot_extrap2.ref 1.3 tests/md-wfc_extrap1.ref 1.4 tests/md-wfc_extrap2.ref 1.3 tests/md.ref 1.7 tests/metaGGA.ref 1.4 tests/metadyn.ref 1.3 tests/metal-fermi_dirac.ref 1.5 tests/metal-gaussian.ref 1.5 tests/metal-tetrahedra.ref 1.5 tests/metal-tetrahedra.ref2 1.4 tests/metal.ref 1.5 tests/metal.ref2 1.4 tests/neb1-H2+H.ref 1.3 tests/neb2-H2+H-symm.ref 1.3 tests/neb3-H2+H-asym.ref 1.3 tests/noncolin-cg.ref 1.6 tests/noncolin-constrain_angle.ref 1.5 tests/noncolin-constrain_atomic.ref 1.6 tests/noncolin-constrain_total.ref 1.6 tests/noncolin.ref 1.7 tests/noncolin.ref2 1.6 tests/paw-atom.ref 1.8 tests/paw-atom_l=2.ref 1.8 tests/paw-atom_lda.ref 1.8 tests/paw-atom_spin.ref 1.8 tests/paw-atom_spin_lda.ref 1.2 tests/paw-bfgs.ref 1.8 tests/paw-vcbfgs.ref 1.8 tests/relax-damped.ref 1.5 tests/relax.ref 1.5 tests/relax2-bfgs_ndim3.ref 1.5 tests/relax2.ref 1.5 tests/scf-cg.ref 1.5 tests/scf-disk_io.ref 1.5 tests/scf-gamma.ref 1.5 tests/scf-k0.ref 1.5 tests/scf-kauto.ref 1.5 tests/scf-mixing_TF.ref 1.5 tests/scf-mixing_beta.ref 1.5 tests/scf-mixing_localTF.ref 1.5 tests/scf-mixing_ndim.ref 1.5 tests/scf-ncpp.ref 1.4 tests/scf-wf_collect.ref 1.5 tests/scf.ref 1.5 tests/scf.ref2 1.4 tests/spinorbit.ref 1.6 tests/spinorbit.ref2 1.4 tests/uspp-cg.ref 1.5 tests/uspp-mixing_TF.ref 1.5 tests/uspp-mixing_localTF.ref 1.5 tests/uspp-mixing_ndim.ref 1.5 tests/uspp-singlegrid.ref 1.6 tests/uspp.ref 1.6 tests/uspp.ref2 1.5 tests/uspp1-coulomb.ref 1.3 tests/uspp1.ref 1.4 tests/uspp2.ref 1.6 tests/vc-relax1.ref 1.4 tests/vc-relax2.ref 1.4 | tests updated, test for sawtooth potential added |
2008-11-19 | |||
22:16 | cavazzon |
PW/cdiaghg.f90
1.43 PW/rdiaghg.f90 1.29 | - change of subroutine name to avoid conflict with SCALAPACK - added SCALAPACK subroutine also for cholesky factorization |
22:13 | cavazzon |
Modules/ptoolkit.f90
1.61 | - change of subroutine name to avoid conflict with SCALAPACK |
10:05 | giannozz |
PW/add_efield.f90
1.17.2.1 PW/compute_dip.f90 1.15.2.1 PW/setlocal.f90 1.20.2.2 PW/v_of_rho.f90 1.38.2.1 PP/punch_plot.f90 1.39.2.1 | Fixes to electric field backported |
2008-11-18 | |||
18:02 | giannozz |
Doc/BUGS
1.36.2.8 Modules/fft_scalar.f90 1.53.2.1 | FFTW3 fix by Davide backported in stable version |
17:26 | ceresoli |
Modules/fft_scalar.f90
1.56 | Tell FFTW3 to plan out-of-place FFTs. (D.C.) |
08:35 | giannozz |
Doc/BUGS
1.45 doc-def/INPUT_PW.def 1.7 | Documentation updated |
2008-11-11 | |||
09:50 | giannozz |
configure
1.176 install/configure 1.176 configure.ac 1.159 install/configure.ac 1.159 | Lapck testing uses dspev instead of zggev (the latter is not part of essl) |
09:46 | giannozz |
configure
1.165.2.3 configure.ac 1.148.2.3 install/configure 1.165.2.3 install/configure.ac 1.148.2.3 | The fix for some IBM machines broke some others (including Cineca sp5): the check for lapack was performed on a lapack routine that is not in essl |
2008-11-10 | |||
10:12 | sclauzer |
PWCOND/cond_out.f90
1.5 PWCOND/condcom.f90 1.15 PWCOND/do_cond.f90 1.40 PWCOND/summary_tran.f90 1.6 | Added the possibility to do transmission calculation for a subset of points in the energy grid (using the new input variables start_e and last_e) and for a subset of k-points (using start_k and last_k). This enables to split the whole calculation into smaller pieces, suitable for usage on the GRID. (Gabriele Sclauzero) |
2008-11-06 | |||
14:07 | giannozz |
CPV/make.depend
1.60.2.1 Doc/BUGS 1.36.2.7 PW/pw_restart.f90 1.97.2.2 PH/phq_readin.f90 1.66.2.1 PH/phq_setup.f90 1.38.2.2 | More small bugs: unused and unallocated array in restart, warning added for unimplemented option maxirr |
08:16 | giannozz |
PW/pw_restart.f90
1.106 | unused (and unallocated) array removed |
2008-11-05 | |||
20:25 | giannozz |
CPV/wave.f90
1.33 GIPAW/compute_u_kq.f90 1.14 Modules/ions_base.f90 1.49 Modules/metadyn_base.f90 1.17 Modules/random_numbers.f90 1.7 Modules/uspp.f90 1.36 Modules/wave_base.f90 1.22 Multigrid/mikpckd.f 1.3 PH/make.depend 1.54 PH/random_matrix.f90 1.9 PH/set_irr.f90 1.15 PP/d_matrix_nc.f90 1.4 PP/d_matrix_so.f90 1.5 PP/pw2wannier90.f90 1.40 PW/d_matrix.f90 1.13 PW/dynamics_module.f90 1.28 PW/paw_init.f90 1.27 PW/wfcinit.f90 1.60 atomic/trou.f90 1.10 pwtools/ev.f90 1.9 | Only one random number generator is used everywhere ("randy", which seems to be the most uniform). Beware all kinds of unexpected side effects. |
17:05 | dalcorso |
PH/phonon.f90
1.84 | Problem with yesterday commit. |
15:03 | giannozz |
configure
1.165.2.2 PH/phonon.f90 1.62.2.2 install/configure 1.165.2.2 PH/rigid.f90 1.1.2.3 | 1) forgotten to run autoconf 2) last bug fixes were buggy as well |
2008-11-04 | |||
22:19 | giannozz |
PWCOND/scat_states_plot.f90
1.2 | integer index should be defined before its usage (some compilers complain) |
18:59 | seitsonen |
GIPAW/paw_gipaw.f90
1.6 | Replaced ALLOCATABLE's within derived types (not allowed by the standard
FORTRAN90) via POINTER's. Ari P Seitsonen |
18:02 | giannozz |
configure.ac
1.148.2.2 Doc/BUGS 1.36.2.6 Modules/version.f90 1.15.2.4 install/configure.ac 1.148.2.2 PH/phonon.f90 1.62.2.1 PH/rigid.f90 1.1.2.2 dev-tools/release.sh 1.1.2.5 | More bugs found in the stable version - ready for another one |
18:01 | dalcorso |
PH/bcast_ph_input.f90
1.31 PH/ph_restart.f90 1.7 PH/phcom.f90 1.42 PH/phonon.f90 1.83 PH/phq_readin.f90 1.76 | Try to control better when to recalculate bands in recover runs of ph.x. |
17:19 | dalcorso |
PH/elphon.f90
1.38 | Small cleanup. |
16:40 | dalcorso |
PW/divide_class.f90
1.13 | Added a check. |
11:04 | giannozz |
configure
1.175 configure.ac 1.158 Doc/BUGS 1.44 install/configure 1.175 install/configure.ac 1.158 clib/memstat.c 1.21 include/defs.h.README 1.28 | Minor changes for Sun Sparcs |
10:35 | dalcorso |
PW/read_pseudo.f90
1.37 | Small change. ! confuses the scripts that search for the total energy, please do not write ! on output. |
2008-11-03 | |||
17:36 | dalcorso |
PH/phonon.f90
1.82 PH/phq_readin.f90 1.75 | Small change to the ph output in a recover run. |
08:40 | dalcorso |
PH/dielec.f90
1.18 PH/dvpsi_e.f90 1.31 PH/phq_recover.f90 1.25 PH/rigid.f90 1.6 PH/write_epsilon_and_zeu.f90 1.9 PW/hexsym.f90 1.9 | 1) One further grid optimiziation. 2) Some cleanup. 3) With lgamma_gamma the polarization is written also in the final summary. |
08:21 | dalcorso |
PH/close_phq.f90
1.8 PH/phonon.f90 1.81 | Further grid optimization and cleanup of the files after the phonon run. |
2008-11-02 | |||
16:45 | cavazzon |
CPV/ortho_base.f90
1.48 | - fix to make parallel diagonalization working even with nspin=2 and very different number of up and down spins. For example with nelup = 200 and neldw = 100, or nelup = nelec and neldw = 0 |
16:05 | cavazzon |
Modules/descriptors.f90
1.12 Modules/dspev_drv.f90 1.7 Modules/ptoolkit.f90 1.60 | - cleanup |
16:04 | cavazzon |
PW/cdiaghg.f90
1.42 PW/cegterg.f90 1.45 PW/regterg.f90 1.28 | - small cleanup |
2008-10-31 | |||
07:07 | giannozz |
PH/rigid.f90
1.5 | Ooops...misspell |
2008-10-30 | |||
15:31 | giannozz |
configure
1.174 install/configure 1.174 configure.ac 1.157 install/configure.ac 1.157 | Bug in configure for some IBM SP machines |
08:04 | giannozz |
configure
1.173 configure.ac 1.156 install/configure 1.173 install/configure.ac 1.156 | configure slightly simplified and better explained |
08:03 | giannozz |
PH/rigid.f90
1.4 | Fixed recently introduced bug in force constant calculation |
2008-10-28 | |||
18:54 | ceresoli |
PW/dndtau_of_k.f90
1.6 | I changed this because I've got an 'array out of bounds' in some calculations. Can someone please check if my fix is ok? (D.C.) |
17:37 | cavazzon |
CPV/chargedensity.f90
1.44 CPV/cpr.f90 1.189 CPV/eigs0.f90 1.24 CPV/electrons.f90 1.26 CPV/init_run.f90 1.48 CPV/input.f90 1.151 CPV/main.f90 1.67 CPV/mainvar.f90 1.33 CPV/make.depend 1.67 CPV/print_out.f90 1.72 | - New verbosity rules:
iprint defines how often quantities are written to trajectory files,
whereas the same quantities are printed on standard output
depending on the value of the verbosity keyword.
With verbosity = 'default' or verbosity = 'low'
quantities are replicated on stdout every 10*iprint steps,
with verbosity = 'minimal' every 100*iprint steps and
with verbosity = 'normal' every iprint steps WARNING: THIS WILL CHANGE THE OUTPUT OF THE EXAMPLES |
07:46 | giannozz |
pwtools/bands_FS.f90
1.3 | Bug for spin-polarized case (noticed by Ding Yi) |
07:44 | giannozz |
CPV/ortho_base.f90
1.47 | Yet another compilation problem in serial case |
2008-10-27 | |||
11:04 | giannozz |
configure
1.172 configure.ac 1.155 install/configure 1.172 install/configure.ac 1.155 | More configure tweakings, preventing env. variable F77 to make trouble |
10:12 | giannozz |
configure
1.171 install/configure 1.171 configure.ac 1.154 install/configure.ac 1.154 | Detection of ffts in acml now really seems to work |
09:41 | giannozz |
configure
1.170 configure.ac 1.153 install/configure 1.170 install/configure.ac 1.153 | More configure tweakings, removal of obsolete stuff. Blas, Lapack, fft from ACML should be recognized when using PGI and pathscale, intel not yet. |
08:33 | giannozz |
PH/make.depend
1.53 PW/cdiaghg.f90 1.41 PW/make.depend 1.122 PW/rdiaghg.f90 1.28 PWCOND/make.depend 1.20 | #ifdef __SCALAPACK moved around so that serial compilation works. make.depend's updated |
2008-10-26 | |||
11:08 | cavazzon |
CPV/ortho_base.f90
1.46 | - Scalapack interface |
09:28 | cavazzon |
PW/rdiaghg.f90
1.27 | - SCALAPACK interface for real matrix too |
07:39 | cavazzon |
Modules/mp_global.f90
1.31 PW/cdiaghg.f90 1.40 | completed the interface with SCALAPACK, now is working but is not fully tested. Scalapack is used to diagonalize block distributed matrixes (cdiaghg), great speed-up are possible for large matrixes ( > 1000 ) when using a large number of processors ( > 512 ) . If you want to test scalapack you have to compile adding -D__SCALAPACK to DFLAGS in make.sys and you have to modify the LAPACK_LIBS varaible like in: SCALAPACK_LIBS = /cineca/prod/libraries/SCALAPACK/1.8.0/openmpi--1.2.5--intel--10.1/libscalapack.a BLACS_LIBS = /cineca/prod/libraries/BLACS/1.1/openmpi--1.2.5--intel--10.1/libblacs.a BLACS_INI = /cineca/prod/libraries/BLACS/1.1/openmpi--1.2.5--intel--10.1/libblacsF77init.a LAPACK_LIBS = $(SCALAPACK_LIBS) $(BLACS_LIBS) $(BLACS_INI) $(BLACS_LIBS) /cineca/prod/acml/4.1.0/ifort64/lib/libacml.a |
2008-10-24 | |||
14:24 | giannozz |
configure
1.169 install/configure 1.169 configure.ac 1.152 install/configure.ac 1.152 | Ooops.. |
12:41 | giannozz |
configure
1.168 install/configure 1.168 configure.ac 1.151 make.sys.in 1.44 include/defs.h.README 1.27 install/configure.ac 1.151 install/make.sys.in 1.44 | Minor changes to installation and its documentation |
09:46 | paulatto |
atomic_doc/paw_library/input/Cu.in
1.2 atomic_doc/paw_library/input/Pd.in 1.2 | Some of the files contained dos-style line terminations that can confuse
qe compiled with xlf. LP |
2008-10-23 | |||
15:07 | dalcorso |
Modules/input_parameters.f90
1.164 Modules/read_cards.f90 1.95 | Added the possibility to read as input k-points only the first and last point of a line. The weight of the first k-point is the number of points along the line. (use the keyword tpiba_b or crystal_b to use this feature). |
14:47 | dalcorso |
PH/add_zstar_ue.f90
1.15 PH/add_zstar_ue_us.f90 1.15 PH/allocate_phq.f90 1.20 PH/bcast_ph_input.f90 1.30 PH/deallocate_phq.f90 1.8 PH/dynmatrix.f90 1.37 PH/ph_restart.f90 1.6 PH/phcom.f90 1.41 PH/phonon.f90 1.80 PH/phq_readin.f90 1.74 PH/phq_recover.f90 1.24 PH/phq_setup.f90 1.48 PH/phqscf.f90 1.24 PH/solve_linter.f90 1.71 doc-def/INPUT_PH.def 1.8 | Several improvements, problems/bug fixes needed for the grid. (Thanks to R. Di Meo for pointing out some of the problems). |
13:47 | smogunov |
PWCOND/Makefile
1.114 PWCOND/allocate_cond.f90 1.12 PWCOND/compbs.f90 1.12 PWCOND/condcom.f90 1.14 PWCOND/do_cond.f90 1.39 PWCOND/free_mem.f90 1.6 PWCOND/init_cond.f90 1.13 PWCOND/init_gper.f90 1.8 PWCOND/local.f90 1.17 PWCOND/realus_scatt.f90 1.1 PWCOND/rotproc.f90 1.12 PWCOND/scat_states_plot.f90 1.1 PWCOND/scatter_forw.f90 1.15 PWCOND/transmit.f90 1.17 PWCOND/write_states.f90 1.3 | Added the possibility to calculate and plot the scattering states (A. Smogunov). |
07:04 | dalcorso |
PH/phonon.f90
1.79 | Bug fix: the ph.x code was not working when wf_collect=.true. and lnscf=.true. or ldisp=.true.. |
2008-10-22 | |||
20:13 | ceresoli |
Modules/mp_global.f90
1.30 | `#endif' instead of `#end if' (D.C.) |
12:16 | cavazzon |
flib/localdim.f90
1.3 flib/localindex.f90 1.4 | - adding dimension and mapping functions required to interface QE with SCALAPACK |
12:14 | cavazzon |
Modules/descriptors.f90
1.11 Modules/mp_global.f90 1.29 | - adding variables and setup required to interface QE with SCALAPACK |
2008-10-20 | |||
09:25 | fratesi |
doc-def/INPUT_LD1.def
1.3 | Reference for NIST results corrected (PRB->PRA) Guido F |
2008-10-18 | |||
14:43 | giannozz |
Doc/BUGS
1.43 | Incorrect commit reverted |
14:40 | giannozz |
configure
1.167 configure.ac 1.150 make.sys.in 1.43 install/configure 1.167 install/configure.ac 1.150 install/make.sys.in 1.43 Doc/BUGS 1.42 Modules/fft_scalar.f90 1.55 clib/fft_stick.c 1.13 include/defs.h.README 1.26 | Configure modified so that it recognizes FFTW3 and FFT libraries from ACML. Mostly untested. Support for external fftw v.2 removed. |
14:17 | dalcorso |
PH/phonon.f90
1.78 | Corrected another problem introduced with recent commit. |
14:11 | dalcorso |
PH/phonon.f90
1.77 PH/phq_recover.f90 1.23 | Corrected some problems when start_irr=0 and last_irr=0. |
2008-10-17 | |||
16:15 | giannozz |
CPV/cplib.f90
1.175.2.1 Doc/BUGS 1.36.2.5 Modules/version.f90 1.15.2.3 PP/atomic_wfc_nc_proj.f90 1.5.2.1 PW/divide_class.f90 1.11.2.1 PW/divide_class_so.f90 1.8.2.1 PW/sum_band.f90 1.72.2.1 PWCOND/init_orbitals.f90 1.12.2.1 | Bug fixes for v.4.0.3 PLEASE LET ME KNOW IF YOU AWARE OF MORE BUGS THAT CAN BE EASILY FIXED |
16:04 | giannozz |
Doc/BUGS
1.41 doc-def/INPUT_PW.def 1.6 | Documentation updated |
16:02 | giannozz |
pwtools/kpoints.f
1.5 | Minor changes to initial printout |
2008-10-10 | |||
14:50 | dalcorso |
PH/drho.f90
1.24 PH/phcom.f90 1.40 PH/phq_init.f90 1.45 PH/phq_recover.f90 1.22 PH/phq_setup.f90 1.47 | Some speed-up in the final diagonalization when different representations are calculated in different machines. |
09:52 | giannozz |
doc-def/INPUT_PH.def
1.7 | Units of q vectors explicitly specified |
08:35 | paulatto |
PW/add_efield.f90
1.19 | Printout format fixed and clarified LP |
2008-10-07 | |||
16:00 | giannozz |
CPV/cplib.f90
1.178 | array qv allocated in newd wasn't deallocated in all cases, leading to either a crash or a memory leak (Ralph) |
2008-10-06 | |||
11:49 | paulatto |
PW/mix_rho.f90
1.84 | removed unnecessary used module LP |
2008-10-05 | |||
07:48 | cavazzon |
PW/sum_band.f90
1.74 | - Task groups bug fix, array tg_rho was not cleared at every k point cycle. This was causing problems with some combinations of "-npool" and "-ntg". |
2008-10-02 | |||
19:50 | ceresoli |
PW/exx_loop.f90
1.4 | Added missing call to setup(). (D.C.) |
2008-09-30 | |||
09:16 | dalcorso |
PH/phcom.f90
1.39 PH/set_defaults_pw.f90 1.17 PH/star_q.f90 1.23 | Small bug fix. After the recent changes to the symmetry routines the phonon code in some cases wrote strange output such as: 48 Sym.Ops. (no inversion). |
2008-09-25 | |||
08:32 | giannozz |
EE/dvdr_tao.f90
1.4 | Input variables were used in a declaration before they were defined - some compilers complain, some don't |
2008-09-24 | |||
13:14 | dalcorso |
PW/cubicsym.f90
1.13 | Small change. |
13:08 | dalcorso |
PH/phq_summary.f90
1.35 | Small output change in the case iverbosity=1. |
11:50 | giannozz |
PH/compute_drhous.f90
1.17 PH/compute_drhous_nc.f90 1.3 PH/compute_dvloc.f90 1.9 PH/compute_nldyn.f90 1.14 PH/compute_weight.f90 1.9 PH/dhdrhopsi.f90 1.13 PH/dielec_test.f90 1.6 PH/drho.f90 1.23 PH/drhodv.f90 1.18 PH/drhodvloc.f90 1.12 PH/drhodvnl.f90 1.15 PH/drhodvus.f90 1.16 PH/dv_of_drho.f90 1.16 PH/dvkb3.f90 1.11 PH/dvpsi_e.f90 1.30 PH/dvpsi_e2.f90 1.10 PH/dvqpsi_us.f90 1.17 PH/dvqpsi_us_only.f90 1.12 PH/dynmatcc.f90 1.17 PH/ef_shift.f90 1.17 PH/h_psiq.f90 1.13 PH/incdrhoscf.f90 1.16 PH/incdrhoscf_nc.f90 1.3 PH/incdrhous.f90 1.15 PH/incdrhous_nc.f90 1.5 PH/io_pattern.f90 1.15 PH/localdos.f90 1.25 PH/newdq.f90 1.19 PH/pcgreen.f90 1.8 PH/phq_init.f90 1.44 PH/phqscf.f90 1.23 PH/psidspsi.f90 1.16 | More pwcom splitting into modules |
11:30 | smogunov |
PWCOND/init_orbitals.f90
1.13 | A bug with some array bounds fixed (A. Smogunov) |
2008-09-23 | |||
09:19 | giannozz |
Multigrid/maind.f90
1.2 | Forgot to modify f77 to f90 format as weel |
09:10 | giannozz |
Multigrid/Makefile
1.2 Multigrid/maind.f 1.2 Multigrid/maind.f90 1.1 Multigrid/matvecd.f 1.2 Multigrid/wjd.f 1.2 | Multigrid *.f files should be f77 files but actually they contain some elements of f90 syntax, that makes them not compilable by f77. I renamed a single file containing allocatable arrays to *.f90, removed array syntax in a few places, so that now the naming convention is consistent with the rest of q-e. There are still a few problems left: routines cgmg and fbound00 are called with a variable number of arguments (this is incorrect by the way), routine random_number shouldn't be used, headers should be updated to reflect the cahnges to the orginal code |
2008-09-22 | |||
17:30 | giannozz |
Doc/BUGS
1.40 PH/make.depend 1.52 PH/psym_dmag.f90 1.4 PH/psym_dmage.f90 1.4 PH/psymdvscf.f90 1.11 PH/psyme.f90 1.11 PH/psyme2.f90 1.5 PH/punch_plot_e.f90 1.22 PH/punch_plot_ph.f90 1.18 PH/raman.f90 1.9 PH/raman_mat.f90 1.10 PH/set_dvscf.f90 1.4 PH/setup_dgc.f90 1.15 PH/solve_e.f90 1.62 PH/solve_e2.f90 1.24 PH/solve_e_fpol.f90 1.14 PH/solve_e_nscf.f90 1.4 PH/solve_linter.f90 1.70 PH/syme2.f90 1.5 PH/zstar_eu_us.f90 1.21 | Minor cleanup |
09:28 | dalcorso |
PP/atomic_wfc_nc_proj.f90
1.7 | Bug fix: problem with the generation of the atomic wavefunctions in the projwfc code when a scalar relativistic PP is used with lspinorb=.true.. |
2008-09-19 | |||
09:53 | giannozz |
PW/allocate_bp_efield.f90
1.5 PW/clean_pw.f90 1.56 PW/make.depend 1.121 PW/pwcom.f90 1.146 PW/stop_run.f90 1.23 PWCOND/do_cond.f90 1.38 | Better workaround for clean_pw |
08:46 | giannozz |
D3/make.depend
1.25 PH/make.depend 1.51 PW/Makefile 1.201 PW/allocate_nlpot.f90 1.47 PW/allocate_wfc.f90 1.20 PW/make.depend 1.120 PWCOND/do_cond.f90 1.37 | Some undesired changes slipped into yesterday's commit. Workaround for crash in pwcond after recenbt changes to phonon symmetry: a more definitive solution is needed for clean_pw, though |
2008-09-18 | |||
20:27 | giannozz |
PW/Makefile
1.200 PW/allocate_nlpot.f90 1.46 PW/input.f90 1.254 PW/pw_restart.f90 1.105 PW/pwcom.f90 1.145 D3/d3_readin.f90 1.23 D3/dvdpsi.f90 1.14 D3/solve_linter_d3.f90 1.19 PH/phonon.f90 1.76 PH/phq_readin.f90 1.73 PH/set_defaults_pw.f90 1.16 | Removed q-point from PWscf (variable xqq), removed phonon-related variables from xml file (beware unexpected side effects in phonon restart). |
13:21 | dalcorso |
PH/Makefile
1.166 PH/dynmatrix.f90 1.36 PH/generate_effective_charges_c.f90 1.1 PH/phq_summary.f90 1.34 PH/sym_and_write_zue.f90 1.15 examples/example09/run_example 1.13 examples/example09/reference/ch4.nm.out 1.7 | Problem fix: zue + gamma_gamma tricks was not implemented. Example09 updated to calculate also the response to the electric field. |
2008-09-16 | |||
16:14 | cavazzon |
iotk/src/iotk_attr+CHARACTER1_0.f90
1.11 iotk/src/iotk_attr+COMPLEX1_0.f90 1.13 iotk/src/iotk_attr+COMPLEX1_3.f90 1.11 iotk/src/iotk_attr+COMPLEX1_6.f90 1.6 iotk/src/iotk_attr+COMPLEX2_0.f90 1.13 iotk/src/iotk_attr+COMPLEX2_3.f90 1.11 iotk/src/iotk_attr+COMPLEX2_6.f90 1.6 iotk/src/iotk_attr+COMPLEX3_0.f90 1.7 iotk/src/iotk_attr+COMPLEX3_3.f90 1.6 iotk/src/iotk_attr+COMPLEX3_6.f90 1.6 iotk/src/iotk_attr+COMPLEX4_0.f90 1.7 iotk/src/iotk_attr+COMPLEX4_3.f90 1.6 iotk/src/iotk_attr+COMPLEX4_6.f90 1.6 iotk/src/iotk_attr+INTEGER1_0.f90 1.12 iotk/src/iotk_attr+INTEGER1_3.f90 1.11 iotk/src/iotk_attr+INTEGER1_6.f90 1.6 iotk/src/iotk_attr+INTEGER2_0.f90 1.12 iotk/src/iotk_attr+INTEGER2_3.f90 1.11 iotk/src/iotk_attr+INTEGER2_6.f90 1.6 iotk/src/iotk_attr+INTEGER3_0.f90 1.7 iotk/src/iotk_attr+INTEGER3_3.f90 1.6 iotk/src/iotk_attr+INTEGER3_6.f90 1.6 iotk/src/iotk_attr+INTEGER4_0.f90 1.7 iotk/src/iotk_attr+INTEGER4_3.f90 1.6 iotk/src/iotk_attr+INTEGER4_6.f90 1.6 iotk/src/iotk_attr+LOGICAL1_0.f90 1.12 iotk/src/iotk_attr+LOGICAL1_3.f90 1.11 iotk/src/iotk_attr+LOGICAL1_6.f90 1.6 iotk/src/iotk_attr+LOGICAL2_0.f90 1.12 iotk/src/iotk_attr+LOGICAL2_3.f90 1.11 iotk/src/iotk_attr+LOGICAL2_6.f90 1.6 iotk/src/iotk_attr+LOGICAL3_0.f90 1.7 iotk/src/iotk_attr+LOGICAL3_3.f90 1.6 iotk/src/iotk_attr+LOGICAL3_6.f90 1.6 iotk/src/iotk_attr+LOGICAL4_0.f90 1.7 iotk/src/iotk_attr+LOGICAL4_3.f90 1.6 iotk/src/iotk_attr+LOGICAL4_6.f90 1.6 iotk/src/iotk_attr+REAL1_0.f90 1.12 iotk/src/iotk_attr+REAL1_3.f90 1.11 iotk/src/iotk_attr+REAL1_6.f90 1.6 iotk/src/iotk_attr+REAL2_0.f90 1.12 iotk/src/iotk_attr+REAL2_3.f90 1.11 iotk/src/iotk_attr+REAL2_6.f90 1.6 iotk/src/iotk_attr+REAL3_0.f90 1.7 iotk/src/iotk_attr+REAL3_3.f90 1.6 iotk/src/iotk_attr+REAL3_6.f90 1.6 iotk/src/iotk_attr+REAL4_0.f90 1.7 iotk/src/iotk_attr+REAL4_3.f90 1.6 iotk/src/iotk_attr+REAL4_6.f90 1.6 | - removed debug messages |
14:46 | dalcorso |
PH/ph_restart.f90
1.5 | Missing broadcast in the new recover (usually harmless). |
14:40 | dalcorso |
PH/ph_restart.f90
1.4 PH/phq_setup.f90 1.46 PH/solve_e.f90 1.61 PH/solve_e2.f90 1.23 PH/solve_linter.f90 1.69 PH/write_rec.f90 1.2 | Bug fix: the new recover + zue was not working in the parallel case. |
14:25 | dalcorso |
PH/sym_and_write_zue.f90
1.14 PH/write_epsilon_and_zeu.f90 1.8 PH/zstar_eu.f90 1.24 | Improved output of the Born effective charges. |
14:20 | matteo.calandra |
examples/XSpectra_example/pseudo/Ni_PBE_TM_2pj.UPF
1.1 examples/XSpectra_example/pseudo/O_PBE_TM.UPF 1.1 | Added norm conserving pseudopotential for Ni and O. The Ni pseudopotential
includes data for GIPAW reconstruction and are in upf version 1.
These pseudopotential are necessary to run the XSpectra example to
calculate Ni K-edge XAS in NiO. Matteo Calandra |
14:17 | matteo.calandra |
examples/XSpectra_example/run_example_NiO
1.1 examples/XSpectra_example/reference/NiO.scf.in 1.1 examples/XSpectra_example/reference/NiO.scf.out 1.1 examples/XSpectra_example/reference/NiO.xspectra_dip.dat 1.1 examples/XSpectra_example/reference/NiO.xspectra_dip.in 1.1 examples/XSpectra_example/reference/NiO.xspectra_dip.out 1.1 examples/XSpectra_example/reference/NiO.xspectra_dip.sav 1.1 examples/XSpectra_example/reference/NiO.xspectra_dip_replot.dat 1.1 examples/XSpectra_example/reference/NiO.xspectra_dip_replot.in 1.1 examples/XSpectra_example/reference/NiO.xspectra_dip_replot.out 1.1 examples/XSpectra_example/reference/NiO.xspectra_qua.dat 1.1 examples/XSpectra_example/reference/Ni.wfc 1.1 examples/XSpectra_example/reference/NiO.xspectra_qua.in 1.1 examples/XSpectra_example/reference/NiO.xspectra_qua.out 1.1 examples/XSpectra_example/reference/NiO.xspectra_qua.sav 1.1 | Added example for the calculation of Ni K-edge XAS in NiO.
This example calculates Ni K-edge XAS in the absence of a core-hole
in the final state using the code XSpectra. Matteo Calandra |
14:05 | matteo.calandra |
XSpectra/upf2plotcore.sh
1.2 | Corrected a bug in the script extracting the core states
from the pseudo in upf version one.
Now in this new version it does not only extract the 1s core
state but all the core states. Matteo Calandra |
13:52 | dalcorso |
D3/d3_setup.f90
1.30 Modules/control_flags.f90 1.80 Modules/input_parameters.f90 1.163 Modules/read_namelists.f90 1.173 Modules/xml_io_base.f90 1.75 PH/matdyn.f90 1.13 PH/phq_setup.f90 1.45 PW/input.f90 1.253 PW/pw_restart.f90 1.104 PW/setup.f90 1.159 PW/sgama.f90 1.25 doc-def/INPUT_PW.def 1.5 | Introduced a new variable nosym_evc. If .true. the code does not use
symmetry. The k-points are forced to have the symmetry of the Bravais
lattice and if available the time reversal symmetry is used to reduce
the k points, but no other quantity is symmetrized. Variable noinv passed to the phonon code. If noinv is .true. the q => -q symmetry is not used in the phonon code and time reversal symmetry is not used anywhere. |
2008-09-12 | |||
16:59 | cavazzon |
D3/Makefile
1.137 | - missing Modules object files (XLF v11.1 complains) |
16:55 | cavazzon |
PP/Makefile
1.178 PWCOND/Makefile 1.113 | - missing Modules object files |
12:39 | cavazzon |
iotk/src/iotk_attr+CHARACTER1_0.f90
1.10 iotk/src/iotk_attr+COMPLEX1_0.f90 1.12 iotk/src/iotk_attr+COMPLEX1_3.f90 1.10 iotk/src/iotk_attr+COMPLEX1_6.f90 1.5 iotk/src/iotk_attr+COMPLEX2_0.f90 1.12 iotk/src/iotk_attr+COMPLEX2_3.f90 1.10 iotk/src/iotk_attr+COMPLEX2_6.f90 1.5 iotk/src/iotk_attr+COMPLEX3_0.f90 1.6 iotk/src/iotk_attr+COMPLEX3_3.f90 1.5 iotk/src/iotk_attr+COMPLEX3_6.f90 1.5 iotk/src/iotk_attr+COMPLEX4_0.f90 1.6 iotk/src/iotk_attr+COMPLEX4_3.f90 1.5 iotk/src/iotk_attr+COMPLEX4_6.f90 1.5 iotk/src/iotk_attr+INTEGER1_0.f90 1.11 iotk/src/iotk_attr+INTEGER1_3.f90 1.10 iotk/src/iotk_attr+INTEGER1_6.f90 1.5 iotk/src/iotk_attr+INTEGER2_0.f90 1.11 iotk/src/iotk_attr+INTEGER2_3.f90 1.10 iotk/src/iotk_attr+INTEGER2_6.f90 1.5 iotk/src/iotk_attr+INTEGER3_0.f90 1.6 iotk/src/iotk_attr+INTEGER3_3.f90 1.5 iotk/src/iotk_attr+INTEGER3_6.f90 1.5 iotk/src/iotk_attr+INTEGER4_0.f90 1.6 iotk/src/iotk_attr+INTEGER4_3.f90 1.5 iotk/src/iotk_attr+INTEGER4_6.f90 1.5 iotk/src/iotk_attr+LOGICAL1_0.f90 1.11 iotk/src/iotk_attr+LOGICAL1_3.f90 1.10 iotk/src/iotk_attr+LOGICAL1_6.f90 1.5 iotk/src/iotk_attr+LOGICAL2_0.f90 1.11 iotk/src/iotk_attr+LOGICAL2_3.f90 1.10 iotk/src/iotk_attr+LOGICAL2_6.f90 1.5 iotk/src/iotk_attr+LOGICAL3_0.f90 1.6 iotk/src/iotk_attr+LOGICAL3_3.f90 1.5 iotk/src/iotk_attr+LOGICAL3_6.f90 1.5 iotk/src/iotk_attr+LOGICAL4_0.f90 1.6 iotk/src/iotk_attr+LOGICAL4_3.f90 1.5 iotk/src/iotk_attr+LOGICAL4_6.f90 1.5 iotk/src/iotk_attr+REAL1_0.f90 1.11 iotk/src/iotk_attr+REAL1_3.f90 1.10 iotk/src/iotk_attr+REAL1_6.f90 1.5 iotk/src/iotk_attr+REAL2_0.f90 1.11 iotk/src/iotk_attr+REAL2_3.f90 1.10 iotk/src/iotk_attr+REAL2_6.f90 1.5 iotk/src/iotk_attr+REAL3_0.f90 1.6 iotk/src/iotk_attr+REAL3_3.f90 1.5 iotk/src/iotk_attr+REAL3_6.f90 1.5 iotk/src/iotk_attr+REAL4_0.f90 1.6 iotk/src/iotk_attr+REAL4_3.f90 1.5 iotk/src/iotk_attr+REAL4_6.f90 1.5 iotk/src/iotk_attr.spp 1.7 iotk/src/iotk_write.f90 1.8 iotk/include/iotk_config.h 1.13 iotk/include/iotk_config.h.in 1.2 | - new __WORKAROUND9 for XLF v11 on Power6 linux machine |
2008-09-11 | |||
16:05 | dalcorso |
PH/phonon.f90
1.75 | Bug fix: after recent changes modenum was not working with lgamma=.true.. |
09:43 | matteo.calandra |
XSpectra/xspectra.f90
1.4 | Corrected a loop variable I forgot to change in my
commit from yesterday. Matteo Calandra |
2008-09-10 | |||
15:48 | matteo.calandra |
examples/XSpectra_example/reference/diamondh.scf.out
1.2 examples/XSpectra_example/reference/diamondh.xspectra.dat 1.2 examples/XSpectra_example/reference/diamondh.xspectra.out 1.2 examples/XSpectra_example/reference/diamondh.xspectra.sav 1.2 examples/XSpectra_example/reference/diamondh.xspectra_fermi.out 1.2 examples/XSpectra_example/reference/diamond.scf.out 1.2 examples/XSpectra_example/reference/diamond.xspectra.dat 1.2 examples/XSpectra_example/reference/diamond.xspectra.out 1.2 examples/XSpectra_example/reference/diamond.xspectra.sav 1.2 examples/XSpectra_example/reference/diamond.xspectra_fermi.out 1.2 examples/XSpectra_example/reference/diamond.xspectra_replot.dat 1.2 examples/XSpectra_example/reference/diamond.xspectra_replot.out 1.2 | Replaced reference results for the example after the memory leak. Matteo Calandra |
15:29 | matteo.calandra |
XSpectra/xspectra.f90
1.3 | Corrected memory leak in the definition of r_paw. Matteo Calandra |
14:01 | degironc |
PW/read_pseudo.f90
1.36 | bug fix: check_atwfc_norm is called after the pathological case of a zero atomic wfc is dealt with. Reported by Matteo Calandra. |
2008-09-09 | |||
15:25 | dalcorso |
PW/divide_class.f90
1.12 PW/divide_class_so.f90 1.9 | Bug fix. Bug reported in S_6 by Marino Vetuschi Zuccolini. Possible problems also in: S_4, S_6, T_h, C_3h, C_4h, C_6h. |
2008-09-07 | |||
10:09 | cavazzon |
CPV/fromscra.f90
1.57 CPV/init_run.f90 1.47 CPV/restart_sub.f90 1.76 | - cleanup, arrays bec* accessed through modules |
10:07 | cavazzon |
CPV/cg_sub.f90
1.69 | - Output file named "prefix.procid_imageid" renamed to "outdir/prefix.procid_imageid" |
10:05 | cavazzon |
CPV/ortho_base.f90
1.45 | - Change in the computation of the ortho group (for CP), now, if -northo is not specified on the command line, the maximum number of cpu is taken. |
09:57 | cavazzon |
Modules/fft_base.f90
1.45 | - cleanup and elimination of some arrays |
2008-09-06 | |||
07:43 | giannozz |
GIPAW/gipaw_module.f90
1.30 | Forgotten one occurrence of "startingwfc" (apparently unused) |
2008-09-05 | |||
17:11 | giannozz |
PH/phonon.f90
1.74 PW/c_bands.f90 1.92 PW/compute_fes_grads.f90 1.47 PW/compute_scf.f90 1.60 PW/electrons.f90 1.194 PW/exx_loop.f90 1.3 PW/input.f90 1.252 PW/openfil.f90 1.39 PW/paw_init.f90 1.26 PW/potinit.f90 1.61 PW/pwcom.f90 1.144 PW/setup.f90 1.158 PW/wfcinit.f90 1.59 dev-tools/release.sh 1.3 | name redirection in moduli should be avoided unless strictly necessary |
14:55 | giannozz |
Doc/BUGS
1.39 Modules/version.f90 1.16 PW/sgam_at.f90 1.11 | Minor things |
14:11 | giannozz |
dev-tools/release.sh
1.1.2.4 | Script for release packaging updated |
13:50 | giannozz |
PP/postproc.f90
1.34.2.1 PP/start_postproc.f90 1.16.2.1 atomic_doc/paw_library/README 1.1.2.1 | Last changes to 4.0.2 |
09:52 | giannozz |
D3/d3_init.f90
1.20 D3/d3matrix.f90 1.15 PH/dynmatrix.f90 1.35 PH/elphon.f90 1.37 PH/phcom.f90 1.38 PH/phonon.f90 1.73 PH/phq_readin.f90 1.72 PH/phq_setup.f90 1.44 PH/set_defaults_pw.f90 1.15 | Option lnscf always set to .true.. More phonon symmetry cleanup: nrot is the number of sym.ops. of the Bravais lattice, read from data file, only used in set_default_pw. nsym is the number of sym.ops. of the crystal symmetry group, read from data file, should never be changed. nsymq is the number of sym.ops. of the small group of q, it is calculated in set_defaults_pw for each q. The matrices "s" of sym.ops are ordered as follows: first the nsymq sym.ops. of the small group of q (the ordering is done in subroutine copy_sym in set_defaults_pw), followed by the remaining nsym-nsymq sym.ops. of the crystal group, followed by the remaining nrot-nsym sym.ops. of the Bravais group |
08:44 | giannozz |
PH/dynmatrix.f90
1.34 PH/phcom.f90 1.37 PH/phonon.f90 1.72 PH/phq_setup.f90 1.43 PH/set_defaults_pw.f90 1.14 | More minor changes to the phonon code |
2008-09-04 | |||
15:27 | giannozz |
D3/Makefile
1.136 D3/d3_setup.f90 1.29 D3/make.depend 1.24 D3/sgama_d3.f90 1.8 PH/make.depend 1.50 PH/set_defaults_pw.f90 1.13 PW/make.depend 1.119 | More symmetry cleanup |
10:56 | giannozz |
PH/dynmatrix.f90
1.33 PH/elphon.f90 1.36 PH/star_q.f90 1.22 D3/d3_setup.f90 1.28 D3/d3matrix.f90 1.14 | Some cleanup in symmetry |
10:01 | paulatto |
PP/postproc.f90
1.35 PP/start_postproc.f90 1.17 | Function remove_stack_limit is now called by start_postproc (which is called by most postprocessing utilities). LP |
09:31 | degironc |
PW/gradcorr.f90
1.32 | complex allocatable arrays are zeroed using explicitly complex zeros ... failing to do that created some spurious negative charge in a solvation routine under development and not yet introduced in the distribution ... To be sure let's fix that also here. stefano |
09:19 | paulatto |
PW/paw_onecenter.f90
1.25 | Reverting yesterday's commit: in the end the problem with paw_gcxc_potential was the dear old stack limit. Wasn't it disabled automagically? LP |
2008-09-03 | |||
19:20 | paulatto |
atomic_doc/paw_library/README
1.2 | bad grammar LP |
19:19 | paulatto |
PW/paw_onecenter.f90
1.24 | Subroutine paw_gcxc_potential was being somhow miscompiled by intel compiler
causing misterious segmentation faults when called under reproducible but
apparently irrelevant conditions. The bug may be related to some misbehaviour
of derived types. Changing the subroutine to "contained" (inside paw_xc_potential) seems to work around the problem and have no collateral effects. LP |
16:39 | giannozz |
PH/dynmatrix.f90
1.32 PH/elphon.f90 1.35 PH/phq_setup.f90 1.42 PW/memory_report.f90 1.4 PW/summary.f90 1.75 PH/star_q.f90 1.21 | More phonon symmetry simplification |
09:02 | giannozz |
PW/input.f90
1.251 PW/pw_restart.f90 1.103 PW/pwcom.f90 1.143 PW/summary.f90 1.74 | Nuclear masses incorrectly printed for variable-cell calculations |
08:57 | giannozz |
Doc/BUGS
1.36.2.4 PW/input.f90 1.238.2.2 PW/summary.f90 1.68.2.1 | Nuclear masses incorrectly printed for variable-cell calculations |
2008-09-02 | |||
16:17 | giannozz |
PH/make.depend
1.49 PH/mode_group.f90 1.2 PH/set_defaults_pw.f90 1.12 PW/make.depend 1.118 | More oops... |
15:59 | giannozz |
PH/set_defaults_pw.f90
1.11 | Oops.. |
15:56 | giannozz |
PW/Makefile
1.199 PH/Makefile 1.165 PH/mode_group.f90 1.1 PH/phonon.f90 1.71 PH/set_defaults_pw.f90 1.10 PW/make.depend 1.117 PW/mode_group.f90 1.10 | More minor cleanup |
14:32 | giannozz |
PH/matdyn.f90
1.12 PH/polariz.f90 1.5 PH/set_defaults_pw.f90 1.9 PW/irrek.f90 1.9 PW/setup.f90 1.157 PW/sgama.f90 1.24 | More minor cleanup |
08:24 | giannozz |
Modules/control_flags.f90
1.79 PH/phonon.f90 1.70 PH/set_defaults_pw.f90 1.8 PW/a2fmod.f90 1.4 PW/pwcom.f90 1.142 PW/setup.f90 1.156 | Fixed side effect of yesterdays's changes: neb was no longer working. set_defaults_pw should no longer be useful, since all variables that are used in a non-scf calculation should be properly initialized elsewhere, while those that are not initialized are not used |
2008-09-01 | |||
18:52 | giannozz |
PW/sgama.f90
1.23 | A logical variable was "illogical", since it contained an integer |
16:37 | giannozz |
CPV/make.depend
1.66 D3/make.depend 1.23 Modules/make.depend 1.59 PH/make.depend 1.48 PH/openfilq.f90 1.28 PH/phonon.f90 1.69 PH/set_defaults_pw.f90 1.7 PW/divide_et_impera.f90 1.20 PW/make.depend 1.116 PW/openfil.f90 1.38 PW/para.f90 1.37 PW/read_file.f90 1.75 | Some minor phonon cleanup |
14:17 | giannozz |
Modules/xml_io_base.f90
1.74 PH/matdyn.f90 1.11 PH/phcom.f90 1.36 PH/phonon.f90 1.68 PH/set_defaults_pw.f90 1.6 PH/sgam_ph.f90 1.3 PH/star_q.f90 1.20 PW/clean_pw.f90 1.55 PW/pw_restart.f90 1.102 PW/read_file.f90 1.74 PW/setup.f90 1.155 PW/sgama.f90 1.22 PW/stop_run.f90 1.22 | Phonon symmetries simplified a bit. |
10:21 | giannozz |
Doc/BUGS
1.36.2.3 PW/ewald_dipole.f90 1.9.2.1 | Yet Another Bug in 4.0.1 |
10:11 | seitsonen |
PW/ewald_dipole.f90
1.10 | Moved the multiplication of "r" with "alat" from inside the loop (where it
was multiplied with "alat" at each iteration of the loops. This had lead
to WRONG results for EFG (electric field gradients). Probably ALL results
using the routine had been incorrect. apsi (Ari P Seitsonen) |
09:42 | giannozz |
CPV/cpr.f90
1.181.2.2 | oops, spurious variable removed |
2008-08-31 | |||
08:29 | giannozz |
tests/noncolin-cg.ref
1.5 tests/noncolin-constrain_atomic.ref 1.5 tests/noncolin-constrain_total.ref 1.5 tests/noncolin.ref 1.6 tests/noncolin.ref2 1.5 | A fw tests updated |
08:24 | giannozz |
PW/compute_fes_grads.f90
1.46 PW/compute_scf.f90 1.59 PW/input.f90 1.250 PW/reset_k_points.f90 1.4 | Minor cleanup: replicated piece of code removed |
2008-08-30 | |||
16:24 | giannozz |
D3/d3_setup.f90
1.27 D3/sgama_d3.f90 1.7 Modules/xml_io_base.f90 1.73 PH/set_defaults_pw.f90 1.5 PW/pw_restart.f90 1.101 PW/setup.f90 1.154 PW/sgama.f90 1.21 PW/stres_hub.f90 1.26 | Lattice symmetries saved to xml file and read by the phonon and 3rd-order code. The latter used lattice symmetries but the trick to restore them (i.e. set to 0 the first rotation that was not a lattice symmetry) was broken, except for high-symmetry cases, because only true crystal symmetries were written to file. Presently there is an incompatibility with previous versions of the xml file that should be removed sooner or later (documentation is also no longer consistent). Minor cleanup here and there. |
2008-08-29 | |||
13:32 | dalcorso |
examples/example35/run_example
1.5 | Not all pseudopotential names were changed correctly in this script. |
13:24 | cavazzon |
Modules/fft_scalar.f90
1.54 CPV/fft.f90 1.32 PW/cft3s.f90 1.34 | - new interface for ACML(AMD Core Math Library) fft driver thanks to Filippo Spiga |
13:15 | giannozz |
configure
1.165.2.1 install/configure 1.165.2.1 configure.ac 1.148.2.1 install/configure.ac 1.148.2.1 CPV/cg_sub.f90 1.65.2.1 CPV/cp_fpmd.f90 1.50.2.1 CPV/cpr.f90 1.181.2.1 CPV/main.f90 1.58.2.1 CPV/read_pseudo.f90 1.75.2.1 Doc/BUGS 1.36.2.2 Modules/input_parameters.f90 1.156.2.1 Modules/read_namelists.f90 1.168.2.1 Modules/version.f90 1.15.2.2 PH/add_dkmds.f90 1.13.2.1 PH/phq_setup.f90 1.38.2.1 PH/star_q.f90 1.17.2.1 PW/add_bfield.f90 1.12.2.1 PW/pw_restart.f90 1.97.2.1 PW/setlocal.f90 1.20.2.1 clib/stack.c 1.2.2.1 | Almost final v.4.0.2 with a few more bugs fixed (see Doc/BUGS) - if you have more bugs to fix, please do it or send detailed instructions |
2008-08-28 | |||
15:57 | dalcorso |
PH/set_defaults_pw.f90
1.4 examples/example24/run_example 1.7 examples/example24/reference/ni.nscf.out 1.4 examples/example24/reference/ni.phG.out 1.4 examples/example24/reference/ni.phX.out 1.4 examples/example24/reference/ni.scf.out 1.4 examples/example24/reference/ni_so.nscf.out 1.4 examples/example24/reference/ni_so.phX.out 1.4 examples/example24/reference/pt.nscf.out 1.4 examples/example24/reference/pt.phX.out 1.4 | Bug fix: Recent changes to the symmetry part of the phonon had broken example24. Reference results for example24 updated. |
15:10 | paulatto |
PW/compute_dip.f90
1.17 | Slipped debug line LP |
12:28 | dalcorso |
examples/example22/run_example
1.14 | The PPs names were not updated in example22. |
12:09 | paulatto |
PP/punch_plot.f90
1.41 PW/add_efield.f90 1.18 PW/compute_dip.f90 1.16 PW/setlocal.f90 1.21 PW/v_of_rho.f90 1.41 | Fixed a big that prevented relax calculation with sawtooth potential from working correctly. Printing of infos on stdout has been made clearer and not redundant for parallel runs. LP |
12:06 | paulatto |
Modules/bfgs_module.f90
1.65 | Intent of variable changed from INOUT to OUT LP |
12:05 | paulatto |
PW/summary.f90
1.73 | Minor change in output format LP |
12:04 | paulatto |
PW/read_file.f90
1.73 | Removed unused variable LP |
12:03 | paulatto |
PW/move_ions.f90
1.72 PW/output_tau.f90 1.16 | Minor cleanups LP |
09:10 | paulatto |
D3/d3_init.f90
1.19 | Fixing last days compilation error. I have no idea when/why it was broken. LP |
08:22 | dalcorso |
PH/incdrhous_nc.f90
1.4 | Clean-up. |
2008-08-27 | |||
16:45 | dalcorso |
PH/addusdbec.f90
1.14 PH/addusdbec_nc.f90 1.6 PH/incdrhoscf.f90 1.15 PH/incdrhoscf_nc.f90 1.2 PH/incdrhous.f90 1.14 | Clean up. |
2008-08-26 | |||
15:21 | cavazzon |
CPV/cp_interfaces.f90
1.23 CPV/wave.f90 1.32 | - removed unused subroutines |
15:21 | cavazzon |
Modules/dspev_drv.f90
1.6 Modules/mp_base.f90 1.6 Modules/ptoolkit.f90 1.59 Modules/zhpev_drv.f90 1.4 | - clean up and increased robustness against the possibility that different processors give different results on the same FP operation |
11:56 | cavazzon |
CPV/cprsub.f90
1.105 CPV/init_run.f90 1.46 CPV/nl_base.f90 1.29 | - array dbec distributed across processors of the ortho group |
09:52 | dalcorso |
PW/compute_becsum.f90
1.8 | Clean up and problem fix in the case nks=1. |
08:26 | cavazzon |
PW/add_bfield.f90
1.14 | - syntax error fixed, please check! |
2008-08-25 | |||
10:43 | paulatto |
PW/add_bfield.f90
1.13 | Old bug prevented calculation with fixed magnetization and nspin=2 (using 2 fermi levels). LP |
2008-08-24 | |||
05:56 | giannozz |
PH/addusdbec_nc.f90
1.5 | uffa... |
2008-08-23 | |||
18:01 | giannozz |
PW/smallg_q.f90
1.11 | Forgot this: moved into PH/ at the end of sgam_ph.f90 (onlt place where it is actually used) |
17:54 | giannozz |
D3/allocate_d3.f90
1.7 D3/ch_psi_all2.f90 1.10 D3/d0rhod2v.f90 1.20 D3/d3_readin.f90 1.22 D3/d3_setup.f90 1.26 D3/d3_summary.f90 1.21 D3/d3matrix.f90 1.13 D3/dpsidvdpsi.f90 1.13 D3/dqrhod2v.f90 1.19 D3/dvdpsi.f90 1.13 D3/gen_dpdvp.f90 1.12 D3/incdrhoscf2.f90 1.14 D3/make.depend 1.22 D3/psymd0rho.f90 1.11 D3/set_d3irr.f90 1.9 D3/solve_linter_d3.f90 1.18 GIPAW/apply_vel.f90 1.9 GIPAW/ch_psi_all.f90 1.8 GIPAW/g_tensor_crystal.f90 1.20 GIPAW/greenfunction.f90 1.10 GIPAW/h_psiq.f90 1.8 GIPAW/make.depend 1.22 GIPAW/suscept_crystal.f90 1.22 GIPAW/symmetrize_field.f90 1.5 GIPAW/test_sum_rule.f90 1.8 Gamma/cg_readin.f90 1.38 Gamma/cg_setup.f90 1.30 Gamma/dvpsi_e.f90 1.20 Gamma/make.depend 1.20 Gamma/phcg.f90 1.20 Gamma/rhod2vkb.f90 1.21 Gamma/solve_e.f90 1.17 Gamma/solve_ph.f90 1.20 PH/add_dkmds.f90 1.15 PH/add_for_charges.f90 1.17 PH/add_zstar_ue.f90 1.14 PH/add_zstar_ue_us.f90 1.14 PH/adddvepsi_us.f90 1.12 PH/addusdbec.f90 1.13 PH/addusdbec_nc.f90 1.4 PH/addusddens.f90 1.18 PH/addusddense.f90 1.13 PH/addusdynmat.f90 1.14 PH/addusldos.f90 1.14 PH/allocate_phq.f90 1.19 PH/cch_psi_all.f90 1.4 PH/ch_psi_all.f90 1.12 PH/compute_alphasum.f90 1.15 PH/compute_becalp.f90 1.11 PH/compute_becsum_ph.f90 1.3 PH/compute_drhous.f90 1.16 PH/compute_drhous_nc.f90 1.2 PH/compute_nldyn.f90 1.13 PH/dhdrhopsi.f90 1.12 PH/dielec.f90 1.17 PH/dielec_test.f90 1.5 PH/drho.f90 1.22 PH/drhodv.f90 1.17 PH/drhodvnl.f90 1.14 PH/drhodvus.f90 1.15 PH/dvanqq.f90 1.26 PH/dvkb3.f90 1.10 PH/dvpsi_e.f90 1.29 PH/dvqpsi_us_only.f90 1.11 PH/h_psiq.f90 1.12 PH/incdrhous.f90 1.13 PH/incdrhous_nc.f90 1.3 PH/localdos.f90 1.24 PH/make.depend 1.47 PH/newdq.f90 1.18 PH/phq_init.f90 1.43 PH/phqscf.f90 1.22 PH/polariz.f90 1.4 PH/psidspsi.f90 1.15 PH/raman.f90 1.8 PH/raman_mat.f90 1.9 PH/sgam_ph.f90 1.2 PH/solve_e.f90 1.60 PH/solve_e2.f90 1.22 PH/solve_e_fpol.f90 1.13 PH/solve_linter.f90 1.68 PH/sym_and_write_zue.f90 1.13 PH/sym_dmage.f90 1.2 PH/syme.f90 1.11 PH/syme2.f90 1.4 PH/zstar_eu.f90 1.23 PH/zstar_eu_us.f90 1.20 PP/make.depend 1.35 PP/pw_export.f90 1.28 PW/Makefile 1.198 PW/make.depend 1.115 PW/pwcom.f90 1.141 PW/symme.f90 1.2 PWCOND/do_cond.f90 1.36 PWCOND/make.depend 1.19 VdW/dvpsi_e.f90 1.9 VdW/make.depend 1.15 VdW/polariz.f90 1.4 VdW/solve_e.f90 1.15 | More cleanup (?): modules "uspp" and "symme" extracted from "pwcom" everywhere. I didn't like the previous half-baked state. |
08:00 | giannozz |
TODO
1.100 D3/bcast_d3_input.f90 1.14 D3/d3_readin.f90 1.21 D3/d3_summary.f90 1.20 D3/d3matrix.f90 1.12 D3/make.depend 1.21 Gamma/make.depend 1.19 Gamma/writedyn.f90 1.9 PH/bcast_ph_input.f90 1.29 PH/make.depend 1.46 PH/punch_plot_e.f90 1.21 PH/punch_plot_ph.f90 1.17 PH/set_defaults_pw.f90 1.3 | Fixed yesterday's commit |
04:43 | dalcorso |
examples/example22/run_example
1.13 | Clean-up of unused mass variables. (Thanks to Fan Yang) |
2008-08-22 | |||
15:53 | giannozz |
CPV/cpr.f90
1.188 EE/make.depend 1.2 GIPAW/make.depend 1.21 Modules/input_parameters.f90 1.162 Modules/read_namelists.f90 1.172 Modules/xml_io_base.f90 1.72 PH/make.depend 1.45 PH/phq_summary.f90 1.33 PH/set_defaults_pw.f90 1.2 PH/sym_dmag.f90 1.4 PP/average.f90 1.28 PP/chdens.f90 1.64 PP/cubicspinsym.f90 1.3 PP/hexspinsym.f90 1.2 PP/make.depend 1.34 PP/plan_avg.f90 1.27 PP/projwfc.f90 1.79 PP/punch_plot.f90 1.40 PP/pw2casino.f90 1.50 PP/pw2gw.f90 1.17 PP/sym_band.f90 1.17 PP/voronoy.f90 1.22 PW/Makefile 1.197 PW/input.f90 1.249 PW/make.depend 1.114 PW/pw_restart.f90 1.100 PW/pwcom.f90 1.140 PW/setup.f90 1.153 PW/summary.f90 1.72 PW/symme.f90 1.1 PW/symrho_mag.f90 1.9 XSpectra/make.depend 1.2 clib/make.depend 1.5 upftools/make.depend 1.12 | Common "symme" moved to a separate file; some cleanup. Symmetries of the Bravais lattice are written (but not yet read nor used) to the xml file |
08:09 | giannozz |
pseudo/C.tpss-mt.UPF
1.2 pseudo/H.tpss-mt.UPF 1.2 | Headers updated |
08:09 | giannozz |
PP/projwfc.f90
1.78 | projwfc explicitly says where the atomic states come from |
2008-08-21 | |||
17:01 | cavazzon |
CPV/cg_sub.f90
1.68 CPV/chargedensity.f90 1.43 CPV/cp_interfaces.f90 1.22 CPV/cplib.f90 1.177 CPV/cpr.f90 1.187 CPV/cprsub.f90 1.104 CPV/dealloc.f90 1.20 CPV/fromscra.f90 1.56 CPV/main.f90 1.66 CPV/mainvar.f90 1.32 CPV/make.depend 1.65 CPV/modules.f90 1.68 CPV/nl_base.f90 1.28 CPV/potentials.f90 1.56 CPV/pseudo_base.f90 1.24 CPV/pseudopot.f90 1.51 CPV/pseudopot_sub.f90 1.16 CPV/restart_sub.f90 1.75 CPV/stress.f90 1.33 | - cleanup: removed duplicate subroutines, removed the awkward section in the restart subroutine related to the possibility of "correclty" restart a simulation setting to zero the velocities of some degree of freedom. Simple tests shows that if a simulation is restarted setting to zero the velocities of electrons without setting to zero the velocities of ions and vice versa, the generated trajectories of ions contain unphysical fast oscillations. - Some improvement in the parallelism when cell dynamics is active. |
16:02 | giannozz |
PW/gradcorr.f90
1.31 | Minor cleanup as suggested by Steven Kirk |
14:47 | giannozz |
flib/atomic_number.f90
1.5 flib/capital.f90 1.2 | More robust algorithm for atomic numbers of 1-letter elements: X1, X_*, X-* are all accepted |
2008-08-11 | |||
22:34 | cavazzon |
CPV/Makefile
1.120 CPV/chargedensity.f90 1.42 CPV/cp_interfaces.f90 1.21 CPV/fromscra.f90 1.55 CPV/main.f90 1.65 CPV/make.depend 1.64 CPV/nl.f90 1.23 CPV/pseudopot_sub.f90 1.15 CPV/restart_sub.f90 1.74 | - further cleanups, redundant subroutine removed |
2008-08-10 | |||
18:39 | cavazzon |
CPV/cp_interfaces.f90
1.20 CPV/cpr.f90 1.186 CPV/fromscra.f90 1.54 CPV/main.f90 1.64 CPV/move_electrons.f90 1.32 CPV/nl.f90 1.22 CPV/nl_base.f90 1.27 CPV/potentials.f90 1.55 CPV/restart_sub.f90 1.73 CPV/wannier.f90 1.32 CPV/wf.f90 1.51 | - clean ups |
09:35 | giannozz |
PW/Makefile
1.196 PW/input.f90 1.248 PH/Makefile 1.164 PH/make.depend 1.44 PH/matdyn.f90 1.10 PH/set_defaults_pw.f90 1.1 PW/make.depend 1.113 PW/set_defaults_pw.f90 1.5 PW/setup.f90 1.152 PW/sgam_ph.f90 1.7 PW/sgama.f90 1.20 PH/sgam_ph.f90 1.1 | Phonon-specific stuff moved away from PW into PH, calculation='phonon' (temporarily) disabled |
2008-08-09 | |||
15:39 | giannozz |
PH/phonon.f90
1.67 PW/pwcom.f90 1.139 PW/set_defaults_pw.f90 1.4 PW/setup.f90 1.151 | Call to "setup" in phonon replaced by a call to a new routine "setup_ph". No real advantage yet, but this will allow some badly needed cleanup in "setup" and later to disentangle pwscf from phonon. Removed unused variable "starting_diag_threshold". |
13:05 | giannozz |
Modules/cell_base.f90
1.54 PW/input.f90 1.247 PW/setup.f90 1.150 | Minor cleanup |
2008-08-08 | |||
20:40 | giannozz |
PW/compute_fes_grads.f90
1.45 PW/compute_scf.f90 1.58 PH/phonon.f90 1.66 PW/init_run.f90 1.37 PW/pwscf.f90 1.54 PW/sgam_ph.f90 1.6 | Call to "setup()" moved out from init_run . Nothing changes for now. |
16:51 | dalcorso |
PH/add_dkmds.f90
1.14 | Bug fix: effective charges + US + so where not correct in noncubic cases. |
2008-08-06 | |||
22:25 | ceresoli |
GIPAW/gipaw_main.f90
1.10 | Unlimited stack also for GIPAW. (D.C.) |
07:55 | degironc |
EE/add_boundary.f90
1.2 EE/add_dcc_field.f90 1.3 EE/add_dccdil_forces.f90 1.3 EE/dvdr_tao.f90 1.3 EE/ee_mod.f90 1.3 EE/init_ee.f90 1.4 EE/write_ee_summary.f90 1.4 | cleanup |
2008-08-05 | |||
09:03 | giannozz |
PH/Makefile
1.163 PH/make.depend 1.43 PH/xk_wk_collect.f90 1.3 | Obsolete file removed |
2008-08-03 | |||
19:04 | cavazzon |
CPV/Makefile
1.119 CPV/cp_interfaces.f90 1.19 CPV/cpr.f90 1.185 CPV/init.f90 1.43 CPV/ions.f90 1.32 CPV/ions_positions.f90 1.8 CPV/main.f90 1.63 CPV/make.depend 1.63 CPV/restart_sub.f90 1.72 CPV/wave.f90 1.31 | - FPMD/CP merging of ions dynamics |
19:00 | cavazzon |
Modules/cell_base.f90
1.53 | - FPMD/CP merging of ions dynamics |
06:48 | cavazzon |
CPV/read_pseudo.f90
1.76 | - Bug fix: non linear core correction was not detected in FPMD run |
2008-08-01 | |||
19:30 | kokalj |
doc-def/INPUT_PH.def
1.6 | documentation enhancements: - text at the end of document turned into "additional info" section - grouping the variables { nrapp, start_irr, last_irr, nat_todo, modenum} and { start_q, last_q } |
17:35 | giannozz |
examples/README
1.33 tests/spinorbit.in 1.2 tests/spinorbit.in2 1.2 | Forgot again something |
17:34 | degironc |
PW/pw_restart.f90
1.99 | BUGFIX: symm_type was not properly set by pw_restart (used in various post-processing including phonons) when using free lattice (ibrav=0) and symm_type=hexagonal. As symm_type is actually written in pw_writefile it is simply read from the file. |
17:28 | giannozz |
pseudo/Pt.rel-pz-n-rrkjus.UPF
1.1 | ...and this was missing |
17:27 | giannozz |
pseudo/NirelPBE.RRKJ3.UPF
1.2 pseudo/NisrPBE.RRKJ3.UPF 1.2 pseudo/Pt.rel-pbe-n-rrkjus.UPF 1.1 pseudo/Ptrel.RRKJ3.UPF 1.3 pseudo/PtrelPBE.RRKJ3.UPF 1.2 pseudo/Si.rel-pbe-rrkj.UPF 1.1 examples/example24/run_example 1.6 examples/example35/run_example 1.4 pseudo/SirelPBE.RRKJ3.UPF 1.2 | More PP cleanup |
13:50 | giannozz |
pseudo/Ni.rel-pbe-nd-rrkjus.UPF
1.1 | More PP cleanup |
13:03 | giannozz |
pseudo/O.pz-van_ak.UPF
1.1 pseudo/O.vdb.UPF 1.2 pseudo/Pb.pz-d-van.UPF 1.1 pseudo/Pb.vdb.UPF 1.2 pseudo/Ti.pz-sp-van_ak.UPF 1.1 pseudo/Ti.vdb.UPF 1.2 examples/README 1.32 examples/example10/run_example 1.5 tests/berry.in 1.2 tests/berry.in2 1.2 | More PP cleanup |
10:47 | giannozz |
examples/README
1.31 pseudo/O.recon 1.2 pseudo/Si.recon 1.2 pseudo/SiPBE_nc.UPF 1.2 | More PP cleanup |
10:30 | giannozz |
examples/README
1.30 examples/example27/run_example 1.9 pseudo/C.meta.tm.UPF 1.2 pseudo/C.tpss-mt.UPF 1.1 pseudo/H.tpss-mt.UPF 1.1 tests/metaGGA.in 1.2 pseudo/Hmeta.tm.UPF 1.2 pseudo/OPBE_nc.UPF 1.2 | More of the same - it would be nice to know where those PP come from, since there is no code that generates them |
08:30 | giannozz |
pseudo/As.gon.UPF
1.3 pseudo/As.pz-bhs.UPF 1.1 pseudo/H.blyp-vbc.UPF 1.1 pseudo/H.fpmd.UPF 1.2 pseudo/N.BLYP.UPF 1.2 pseudo/N.blyp-mt.UPF 1.1 pseudo/O.BLYP.UPF 1.2 pseudo/O.blyp-mt.UPF 1.1 tests/vc-relax1.in 1.2 tests/vc-relax2.in 1.2 examples/README 1.29 examples/VCSexample/run_example 1.4 examples/example06/run_example 1.8 examples/example15/run_example 1.10 examples/example16/run_example 1.8 examples/example19/run_example 1.9 examples/example20/run_example 1.7 examples/example21/run_example 1.10 | More pseudopotential renaming - note that some PP are actually different from those used until now |
06:49 | giannozz |
pseudo/Ni.pz-nd-rrkjus.UPF
1.1 pseudo/NiUS.RRKJ3.UPF 1.3 examples/README 1.28 examples/environment_variables 1.12 examples/example01/run_example 1.8 examples/example08/run_example 1.9 examples/example12/run_example 1.10 examples/example24/README 1.3 examples/example24/run_example 1.5 tests/lsda-cg.in 1.2 tests/lsda-mixing_TF.in 1.2 tests/lsda-mixing_localTF.in 1.2 tests/lsda-mixing_ndim.in 1.2 tests/lsda-nelup+neldw.in 1.2 tests/lsda-tot_magnetization.in 1.2 tests/lsda.in 1.3 tests/lsda.in2 1.2 tests/uspp2.in 1.3 | More of the same |
2008-07-31 | |||
17:04 | giannozz |
tests/lattice-ibrav0-abc.in
1.2 tests/lattice-ibrav0-cell_parameters+a.in 1.2 tests/lattice-ibrav0-cell_parameters+celldm.in 1.2 tests/lattice-ibrav0-cell_parameters.in 1.2 tests/lattice-ibrav1-kauto.in 1.2 tests/lattice-ibrav1.in 1.2 tests/lattice-ibrav10-kauto.in 1.2 tests/lattice-ibrav10.in 1.2 tests/lattice-ibrav11-kauto.in 1.2 tests/lattice-ibrav11.in 1.2 tests/lattice-ibrav12-kauto.in 1.2 tests/lattice-ibrav12.in 1.2 tests/lattice-ibrav13-kauto.in 1.2 tests/lattice-ibrav13.in 1.2 tests/lattice-ibrav14-kauto.in 1.2 tests/lattice-ibrav14.in 1.2 tests/lattice-ibrav2-kauto.in 1.2 tests/lattice-ibrav2.in 1.2 tests/lattice-ibrav3-kauto.in 1.2 tests/lattice-ibrav3.in 1.2 tests/lattice-ibrav4-kauto.in 1.2 tests/lattice-ibrav4.in 1.2 tests/lattice-ibrav5-kauto.in 1.2 examples/example09/run_example 1.12 tests/lattice-ibrav5.in 1.2 tests/lattice-ibrav6-kauto.in 1.2 tests/lattice-ibrav6.in 1.2 tests/lattice-ibrav7-kauto.in 1.2 tests/lattice-ibrav7.in 1.2 tests/lattice-ibrav8-kauto.in 1.2 tests/lattice-ibrav8.in 1.2 tests/lattice-ibrav9-kauto.in 1.2 tests/lattice-ibrav9.in 1.2 tests/metadyn.in 1.3 examples/example12/run_example 1.9 examples/example17/run_example 1.15 examples/example28/run_example 1.13 examples/example33/run_example 1.3 examples/example34/run_example 1.3 pseudo/H.pz-vbc.UPF 1.1 pseudo/H.vbc.UPF 1.2 | More of the same |
16:51 | giannozz |
tests/eval_infix.in
1.2 tests/md-pot_extrap1.in 1.2 tests/md-pot_extrap2.in 1.2 tests/md-wfc_extrap1.in 1.3 tests/md-wfc_extrap2.in 1.2 tests/md.in 1.4 tests/metadyn.in 1.2 tests/metal-fermi_dirac.in 1.2 tests/metal-gaussian.in 1.2 tests/metal-tetrahedra.in 1.2 tests/metal-tetrahedra.in2 1.2 tests/metal.in 1.2 tests/metal.in2 1.2 tests/relax2-bfgs_ndim3.in 1.2 tests/relax2.in 1.2 tests/scf-cg.in 1.2 tests/scf-disk_io.in 1.2 tests/scf-gamma.in 1.2 tests/scf-k0.in 1.2 tests/scf-kauto.in 1.2 tests/scf-mixing_TF.in 1.2 tests/scf-mixing_beta.in 1.2 tests/scf-mixing_localTF.in 1.2 tests/scf-mixing_ndim.in 1.2 tests/scf-wf_collect.in 1.2 tests/scf.in 1.2 tests/scf.in2 1.2 examples/README 1.27 examples/check_example 1.4 examples/example01/run_example 1.7 examples/example02/run_example 1.8 examples/example03/run_example 1.10 examples/example04/run_example 1.5 examples/example05/run_example 1.7 examples/example06/run_example 1.7 examples/example07/run_example 1.7 examples/example09/run_example 1.11 examples/example11/run_example 1.5 examples/example12/run_example 1.8 examples/example14/run_example 1.5 examples/example15/run_example 1.9 examples/example16/run_example 1.7 examples/example18/run_example 1.6 examples/example28/run_example 1.12 pseudo/Al.pz-vbc.UPF 1.1 pseudo/Al.vbc.UPF 1.3 pseudo/Si.pz-vbc.UPF 1.1 pseudo/Si.vbc.UPF 1.3 | Pseudopotentials for Al and Si have the same naming convention than in the pseudopotential table |
15:59 | giannozz |
PW/cdiagh.f90
1.28 PW/cdiaghg.f90 1.39 PW/rdiagh.f90 1.8 PW/rdiaghg.f90 1.26 | Obscure error messages slightly clarified |
14:10 | dalcorso |
PW/bp_calc_btq.f90
1.25 | Problem fix: the Berry phase routine did not support the US PPs and the PAW dataset generated by the ld1 code. |
2008-07-30 | |||
13:01 | dalcorso |
PH/dielec.f90
1.16 | In the lgamma_gamma case this routine prints also the polarizability as phcg.x. |
12:54 | dalcorso |
examples/README
1.26 | Small update of the documentation. |
11:57 | giannozz |
doc-def/INPUT_PW.def
1.4 | vc-relax cell with BFGS wasn't properly documented |
2008-07-29 | |||
16:44 | cavazzon |
CPV/main.f90
1.62 | - fix of the previous commit |
15:32 | cavazzon |
Modules/cell_base.f90
1.52 CPV/init.f90 1.42 CPV/main.f90 1.61 | - minor changes |
09:35 | umari |
CPV/cg_sub.f90
1.67 CPV/eigs0.f90 1.23 | Bugs corrected for parallel execution P.U. |
02:23 | kkudin |
CPV/cpr.f90
1.184 | Small correction to the previous check-in. Kostya |
02:16 | kkudin |
CPV/cpr.f90
1.183 | Make fictitious energy more symmetric in order to address subtle energy conservation issues. The problem was found by Federico Zipoli. With some probability this is the fix for the following: http://www.democritos.it/pipermail/pw_forum/2006-May/004138.html Kostya |
02:04 | kkudin |
CPV/cprstart.f90
1.49 CPV/environment.f90 1.22 Modules/check_stop.f90 1.17 Modules/printout_base.f90 1.18 Modules/xml_io_base.f90 1.71 | Small changes and comment lines to run CP with nimage>1. Grep for "KNK_nimage" and uncomment the lines underneath. The images will write trajectory files as in "prefix_N.*", the restarts will be "RESTART_N", and the outputs will be "out.N_0". For the first image things are as usual ("_N" is skipped). Now, this won't do anything useful, and will just run non-communicating copies. For useful stuff (path integral, string method, etc) setup some communication between images in cpr.f90 Kostya |
01:48 | kkudin |
CPV/cglib.f90
1.34 CPV/cg_sub.f90 1.66 | Fix an MPI call and give CG convergence file better name. Kostya |
01:46 | kkudin |
Modules/constraints_module.f90
1.49 Modules/input_parameters.f90 1.161 Modules/read_namelists.f90 1.171 | Fix CG default (=100), and export more stuff from the constraints module. Kostya |
2008-07-28 | |||
08:11 | dalcorso |
PH/phq_init.f90
1.42 | Cleanup. |
08:08 | dalcorso |
PH/phq_setup.f90
1.41 | Small bug fix. alpha_pv depended on the number of unoccupied bands in insulators. |
08:06 | dalcorso |
PH/openfilq.f90
1.27 | Cleanup. File iunigk is opened only when used. |
08:02 | dalcorso |
PH/bcast_ph_input.f90
1.28 PH/phq_readin.f90 1.71 | Cleanup. broadcast of nq1,nq2,nq3,iq1,iq2,iq3 moved to bcast_ph_input. |
07:56 | dalcorso |
PH/add_zstar_ue.f90
1.13 | Generalized to the noncollinear/spin-orbit case. |
2008-07-27 | |||
18:01 | giannozz |
configure
1.166 install/configure 1.166 configure.ac 1.149 install/configure.ac 1.149 | Minor changes for Pathscale compiler |
15:06 | cavazzon |
CPV/cp_fpmd.f90
1.52 CPV/main.f90 1.60 CPV/make.depend 1.62 CPV/restart_sub.f90 1.71 | - bug fix in 'fpmd' and variable cell: constant ema0bg was not properly set - cleanups |
08:33 | cavazzon |
CPV/cp_fpmd.f90
1.51 CPV/main.f90 1.59 CPV/restart_sub.f90 1.70 | - Bug fix in 'fpmd' calculation: wrong forces were used to propagate cell variables - Larger interpolation tables for variable cell simulation (not yet dynamic) - clean ups |
2008-07-26 | |||
08:20 | cavazzon |
CPV/vanderwaals.f90
1.10 | - forgotten commit, mostly clean-ups |
2008-07-25 | |||
13:09 | dalcorso |
PH/phonon.f90
1.65 | Cleanup. |
08:53 | dalcorso |
PW/input.f90
1.246 | lberry + noncolin not implemented. Introduced a check to stop the pw.x code in this case. |
2008-07-24 | |||
14:20 | dalcorso |
atomic_doc/pseudo_library/LDA/REL/Pb.rel-pz-rrkjus.in
1.1 atomic_doc/pseudo_library/LDA/SR/Pb.pz-rrkjus.in 1.1 atomic_doc/pseudo_library/PBE/REL/Pb.rel-pbe-rrkjus.in 1.1 atomic_doc/pseudo_library/PBE/SR/Pb.pbe-rrkjus.in 1.1 | Added Pb pseudopotential. |
09:56 | cavazzon |
upftools/casino2upf.f90
1.2 | - token out of place, this was causing XLF to stop with an error |
09:29 | cavazzon |
PH/ph_restart.f90
1.3 | - XLF compiler complains that: "Expression used in a logical IF or block IF must be of type logical" |
2008-07-23 | |||
14:31 | dalcorso |
PH/ph_restart.f90
1.2 PH/phq_recover.f90 1.21 | Two small bugs in the new recover. |
08:46 | dalcorso |
Modules/xml_io_base.f90
1.70 PH/Makefile 1.162 PH/addnlcc.f90 1.18 PH/allocate_part.f90 1.6 PH/allocate_phq.f90 1.18 PH/bcast_ph_input.f90 1.27 PH/check_restart_recover.f90 1.1 PH/deallocate_part.f90 1.3 PH/deallocate_phq.f90 1.7 PH/drhodv.f90 1.16 PH/drhodvus.f90 1.14 PH/dynmat0.f90 1.12 PH/dynmatrix.f90 1.31 PH/make.depend 1.42 PH/ph_restart.f90 1.1 PH/phcom.f90 1.35 PH/phonon.f90 1.64 PH/phq_readin.f90 1.70 PH/phq_recover.f90 1.20 PH/phq_setup.f90 1.40 PH/phq_summary.f90 1.32 PH/phqscf.f90 1.21 PH/raman.f90 1.7 PH/save_ph_input.f90 1.1 PH/set_irr.f90 1.14 PH/solve_e.f90 1.59 PH/solve_e2.f90 1.21 PH/solve_e_fpol.f90 1.12 PH/solve_linter.f90 1.67 PH/write_rec.f90 1.1 PW/pw_restart.f90 1.98 PW/pwcom.f90 1.138 PW/set_defaults_pw.f90 1.3 PW/setup.f90 1.149 doc-def/INPUT_PH.def 1.5 | A tentative to improve the phonon recover.
Introduced four new input variables: start_q, last_q Makes the phonon calculation for a subset of the q points. From start_q to last_q. start_irr, last_irr Makes the phonon calculation for a subset of the irreducible representations. Removed the input variable maxirr. Starting k points now written in the punch file. |
08:09 | cavazzon |
Modules/ions_base.f90
1.48 | - Forgotten commit for the external forces stuff |
2008-07-22 | |||
16:59 | cavazzon |
PW/electrons.f90
1.193 PW/forces.f90 1.32 PW/input.f90 1.245 PW/make.depend 1.112 PW/read_file.f90 1.72 | - Added the possibility to perform system relaxation in the presence of
(constant) external forces on ions.
External forces can be assigned to single ions through the input card
ATOMIC_FORCES (same units of the standard output, this
implies different units between CP and PW!) WARNING: not yet documented and fully tested. |
16:53 | cavazzon |
CPV/cplib.f90
1.176 CPV/cpr.f90 1.182 CPV/input.f90 1.150 CPV/ions.f90 1.31 CPV/potentials.f90 1.54 CPV/print_out.f90 1.71 CPV/restart_sub.f90 1.69 | - Added the possibility to perform MD simulations in the presence of (constant) external forces on ions |
16:48 | cavazzon |
Modules/control_flags.f90
1.78 Modules/energies.f90 1.22 Modules/input_parameters.f90 1.160 Modules/read_cards.f90 1.94 | - Few additions to implement the possibility to add external forces to ions |
12:41 | paulatto |
PW/paw_onecenter.f90
1.23 PW/setup.f90 1.148 atomic/gener_pseudo.f90 1.43 | Little voodoo change in paw_onecenter to prevent extremely uncommond but
strange problems with more recent versions of openmpi libraries. Removed unnecessary debug prints from gener_pseudo LP |
12:40 | paulatto |
Modules/read_cards.f90
1.93 clib/eval_infix.c 1.5 tests/eval_infix.in 1.1 tests/eval_infix.in2 1.1 tests/eval_infix.ref 1.1 tests/eval_infix.ref2 1.1 | Simple espressions parser re-inroduced in code for atomic positions and occupations. Added two very simple tests to check it. Not yet implemented for NEB path selection. |
09:32 | giannozz |
flib/latgen.f90
1.11 | Added further check to triclinic case, as suggested by Javier Montoya |
09:20 | giannozz |
examples/example15/run_example
1.8 examples/example15/reference/alas.dynG 1.13 examples/example15/reference/alas.ph.out 1.11 examples/example15/reference/alas.scf.out 1.18 | Example 15 updated: masses were not correct |
09:09 | giannozz |
PW/read_pseudo.f90
1.35 | Missing continuation character - come compilers complained |
2008-07-21 | |||
08:47 | dalcorso |
PH/phq_readin.f90
1.69 PH/phq_setup.f90 1.39 | Added two checks to stop the phonon code in non implemented cases: lraman+GGA, fpol+noncolinear |
08:15 | dalcorso |
PH/bcast_ph_input1.f90
1.7 PH/phq_init.f90 1.41 | Cleanup. |
2008-07-14 | |||
21:50 | degironc |
PW/read_pseudo.f90
1.34 | Normalization of atomic wavefuncitons is checked (only for those with
non-negative occupation) after pseudopotential reading and if it found to
be different from 1 by more than 1.d-6 the wavefunction is renormalized. Should make no difference in all usual cases since atomic wfcs are only used in order to generate the initial set of trial wfcs and normalization is not important there... It is VERY important for LDA+U calculations using atomic wfc in the progector (the default case) since proper normalization is assumed and lack of it leads to disasters. Hopefully this will solve many of the difficulties people have encounterd when using LDA+U with older RRKJ pseudopotentials, where normalization was not imposed properly (and nobody realizes except when doing LDA+U) or pseudopotentials of unknown origin. |
2008-07-11 | |||
12:05 | varini |
PW/cdiaghg.f90
1.38 PW/exx.f90 1.34 | Parallelization of EXX by images replica (the q mesh are distributed over images). Nicola Varini |
2008-07-10 | |||
11:33 | cavazzon |
PP/pw2gw.f90
1.16 | - minor change to better interface PW with GW, thanks to A. Mosca Conte |
2008-07-09 | |||
08:10 | varini |
PW/exx.f90
1.33 | minor change in exx.f90 |
2008-07-08 | |||
15:56 | giannozz |
examples/example22/README
1.5 examples/example22/run_example 1.12 examples/example22/reference/bands.pt.im 1.10 examples/example22/reference/bands.pt.re 1.3 examples/example22/reference/pt.bands.out 1.7 examples/example22/reference/pt.cond.out 1.14 examples/example22/reference/pt.cond_t.out 1.8 examples/example22/reference/pt.nscf.out 1.21 examples/example22/reference/pt.nscf_ph.out 1.5 examples/example22/reference/pt.ph.out 1.5 examples/example22/reference/pt.phX.out 1.5 examples/example22/reference/pt.scf.out 1.21 examples/example22/reference/pt.scf_ph.out 1.5 examples/example22/reference/pt.tet.out 1.16 examples/example22/reference/pt4.out 1.8 | Example 22 updated (removed nscf before phonon calculation) (please verify) |
12:30 | giannozz |
doc-def/INPUT_PH.def
1.4 | Documentation updated |
12:26 | giannozz |
examples/example02/README
1.5 examples/example02/run_example 1.7 examples/example02/reference/c.phG.out 1.18 examples/example02/reference/c.scf.out 1.20 examples/example02/reference/ni.phX.out 1.19 examples/example02/reference/ni.scf.out 1.20 examples/example02/reference/si.nscfXsingle.out 1.20 examples/example02/reference/si.phG.out 1.18 examples/example02/reference/si.phX.out 1.18 examples/example02/reference/si.phXsingle.out 1.18 examples/example02/reference/si.scf.out 1.20 | Example 02 updated (in particular, single-mode case) |
12:08 | giannozz |
PH/bcast_ph_input.f90
1.26 PH/phq_readin.f90 1.68 | Mode number for single-mode calculation can be passed to phonon as well. This was the last type of phonon calculation requiring three-step procedure: separate scf + non-scf + phonon calculations. |
2008-07-07 | |||
20:33 | giannozz |
upftools/Makefile
1.38 upftools/casino2upf.f90 1.1 upftools/make.depend 1.11 upftools/write_upf.f90 1.8 | Added converter of Casino pseudopotentials to upf format (Simon Binnie and Dario Alfe') |
15:13 | paulatto |
Modules/read_cards.f90
1.92 | Temporary returned to previous version: problem with scientific notation which I cannot fix right now. |
2008-07-06 | |||
20:11 | giannozz |
clib/stack.c
1.3 | Changed according to da Silva's suggestions |
19:52 | giannozz |
clib/eval_infix.c
1.4 | Incorrect definition of function eval_infix (in)fixed: F77_FUNC (func,FUNC) for functions without underscore(s) in name F77_FUNC_(f_nc,F_NC) for functions with underscore(s) in name |
2008-07-03 | |||
15:09 | paulatto |
clib/eval_infix.c
1.3 | reverting smal fix... |
14:47 | paulatto |
clib/eval_infix.c
1.2 | Mini fix. LP |
14:30 | paulatto |
Modules/parser.f90
1.26 Modules/read_cards.f90 1.91 clib/eval_infix.c 1.1 clib/Makefile 1.14 | Adding a simple mathematical expression parser written in C and the necessary
wrapper and functions to allow the input of atomic coordinates.
The author of the parser is Vincenzo Lo Cicero who I wish to thank. PLEASE READ THIS PARAGRAPH: fortran strings and c strings are different in very subtle ways, thus I am far from sure that it will work with all compiler. Please try this patch on you system and report to me if it's giving strange problems! The parser understands only +, -, *, / and ^ (power), which is more than enough for out purposes. At the moment a single card must not contain spaces, e.g. the following line is correct: Si 1/4 1/4 1/4 while the following would return an error: Si 1 / 4 1 / 4 1 / 4 this can be improved, but I have not time now. Additional colums are NOT parsed. LICENCE: The parser is copyrighted by Vincenzo Lo Cicero, originally released under the GPL v3 licence has been relicenced under the GPL v2 in order to be included in the Quantum-ESPRESSO code. The author permission has been expressed in the following way by email: ``Per me va bene. Potete includere il codice nel vostro software sotto licenza GPLv2.'' |
2008-07-02 | |||
07:37 | dalcorso |
PH/star_q.f90
1.19 | Small change: mismatch in output format. |
14:38 | tag QE-4-0-1 added | ||
2008-07-01 | |||
14:38 | giannozz |
CPV/ensemble_dft.f90
1.19.2.1 CPV/fpmdpp.f90 1.21.2.1 CPV/path_routines.f90 1.20.2.1 Doc/BUGS 1.36.2.1 GIPAW/efg.f90 1.14.2.1 GIPAW/init_gipaw_1.f90 1.4.2.1 GUI/Guib/init.tcl 1.5.2.1 GUI/PWgui/ChangeLog 1.18.2.1 GUI/PWgui/NEWS 1.7.2.1 GUI/PWgui/README.developer 1.1.6.1 GUI/PWgui/VERSION 1.15.2.1 GUI/PWgui/init.tcl 1.2.2.1 GUI/PWgui/pwgui.tcl 1.5.6.1 GUI/PWgui/modules/pw/pw-event.tcl 1.12.2.1 Modules/read_cards.f90 1.89.2.1 Modules/version.f90 1.15.2.1 Modules/xml_io_base.f90 1.67.2.1 Modules/zhpev_drv.f90 1.2.2.1 PH/matdyn.f90 1.6.2.1 PH/rigid.f90 1.1.2.1 PP/chdens.f90 1.61.2.2 PP/projwfc.f90 1.75.2.1 PP/pw_export.f90 1.25.2.1 PP/qexml.f90 1.11.2.1 PW/allocate_nlpot.f90 1.43.2.1 PW/becmod.f90 1.11.2.1 PW/force_us.f90 1.30.2.1 PW/forces.f90 1.27.2.1 PW/input.f90 1.238.2.1 PW/stress.f90 1.21.2.1 PWCOND/local.f90 1.15.2.1 dev-tools/release.sh 1.1.2.3 dev-tools/helpdoc.d/txt_leave.tcl 1.3.2.1 doc-def/INPUT_PW.def 1.1.2.1 examples/check_example 1.3.6.1 examples/check_failure.sh 1.1.2.1 tests/check-pw.x.j 1.12.2.1 | Bug fixes for v. 4.0.1 - details in Doc/BUGS - please verify |
09:19 | giannozz |
TODO
1.99 Doc/BUGS 1.38 | Minor update to documentation |
2008-06-30 | |||
17:19 | degironc |
PW/electrons.f90
1.192 | print a reassurring message when using mixing_fixed_ns. stefano |
17:13 | degironc |
EE/add_dcc_field.f90
1.2 EE/add_dccdil_forces.f90 1.2 EE/add_ele_corr.f90 1.2 EE/calc_ecomp.f90 1.2 EE/dvdr_tao.f90 1.2 EE/ee_mod.f90 1.2 EE/init_ee.f90 1.3 EE/v_h_from_rho_r.f90 1.2 EE/write_ee_summary.f90 1.3 PW/forces.f90 1.31 PW/init_run.f90 1.36 | changes to the parallelization strategy by Eduardo and inclusion of some preliminary solvent stuff |
15:44 | matteo.calandra |
XSpectra/init_xspectra_ldau.f90
1.2 XSpectra/read_file_xspectra.f90 1.2 XSpectra/xspectra.f90 1.2 XSpectra/xspectra_mod.f90 1.2 | Minor modifications to the xspectra code: 1) rename of several variables and routines having still the old suffix xanes that now has become xspectra 2) Corrected small bug when running on a single processor with no mpi and xonly_plot=.true. . 3) Error in the printout of the memory required by the code 4) Input option use_paratec_recon has been removed 5) Variable xang_mom is not anymore an input variable, the calculation is chosen changing the variable calculation="xanes_dipole" or "xanes_quadrupole" Matteo Calandra |
15:38 | matteo.calandra |
examples/XSpectra_example/run_example_diamond
1.1 examples/XSpectra_example/pseudo/C_PBE_TM_2pj.UPF 1.1 examples/XSpectra_example/pseudo/Ch_PBE_TM_2pj.UPF 1.1 examples/XSpectra_example/reference/C.wfc 1.1 examples/XSpectra_example/reference/diamond.scf.in 1.1 examples/XSpectra_example/reference/diamond.scf.out 1.1 examples/XSpectra_example/reference/diamond.xspectra.dat 1.1 examples/XSpectra_example/reference/diamond.xspectra.in 1.1 examples/XSpectra_example/reference/diamond.xspectra.out 1.1 examples/XSpectra_example/reference/diamond.xspectra.sav 1.1 examples/XSpectra_example/reference/diamond.xspectra_fermi.in 1.1 examples/XSpectra_example/reference/diamond.xspectra_fermi.out 1.1 examples/XSpectra_example/reference/diamond.xspectra_replot.dat 1.1 examples/XSpectra_example/reference/diamond.xspectra_replot.in 1.1 examples/XSpectra_example/reference/diamond.xspectra_replot.out 1.1 examples/XSpectra_example/reference/diamondh.scf.in 1.1 examples/XSpectra_example/reference/diamondh.scf.out 1.1 examples/XSpectra_example/reference/diamondh.xspectra.dat 1.1 examples/XSpectra_example/reference/diamondh.xspectra.in 1.1 examples/XSpectra_example/reference/diamondh.xspectra.out 1.1 examples/XSpectra_example/reference/diamondh.xspectra.sav 1.1 examples/XSpectra_example/reference/diamondh.xspectra_fermi.in 1.1 examples/XSpectra_example/reference/diamondh.xspectra_fermi.out 1.1 | Example of calculation with the xspectra.x code.
This example calculate K-edge X-ray absorption spectroscopy
in diamond in the presence and in the absence of a core-hole
in the final state.
Two projectors are used for the p-channel in the GIPAW
reconstruction.
All the parameters are underconverged (this is a simple test). Matteo Calandra |
14:57 | matteo.calandra |
Doc/INPUT_XSPECTRA
1.1 | Reference guide for the program XSpectra. Matteo Calandra |
14:44 | matteo.calandra |
GIPAW/init_gipaw_1.f90
1.6 | Eliminated debug writing forgotten in init_gipaw_1.f90
with the label 'ZZZ' probably inserted by Ari at some point
to debug the code. Matteo Calandra |
09:31 | matteo.calandra |
XSpectra/upf2plotcore.sh
1.1 | Added script upf2plotcore.sh in directory XSpectra.
This script allows to extract the core wavefunctions
from a pseudo upf version 1 and to use the corresponding
output directly as input for the XSpectra code. Matteo Calandra |
2008-06-28 | |||
13:21 | paulatto |
atomic/gener_pseudo.f90
1.42 | Removed unnecessary call (augmentation for PAW is computed later). LP |
2008-06-27 | |||
10:45 | umari |
CPV/ensemble_dft.f90
1.20 | Bug corrected for cg and ensemble dft calculations. P.U. |
08:52 | degironc |
Modules/functionals.f90
1.27 PW/input.f90 1.244 flib/functionals.f90 1.9 | A new LDA-like XC functional with finite size corrections (contributed by
Ester Sola and Dario Alfe`) added.
When this DFT is chosen it requires the definition of a simulation
cell volume (set in PW/input.f90).
If this is not defined it stops and complains. stefano |
06:34 | giannozz |
PW/setup.f90
1.147 | Bad format |
2008-06-26 | |||
21:19 | matteo.calandra |
XSpectra/Makefile
1.2 | Removed broken link in directory bin
xspectra.x --> ../XSpectra/xspectra.x
and not
xspectra.x --> ../Xanes/xspectra.x Matteo Calandra |
20:09 | giannozz |
GIPAW/Makefile
1.24 | Makefile updated |
19:53 | giannozz |
PW/setup.f90
1.146 | Minor cleanup, grouping of related instructions |
18:16 | giannozz |
flib/make.depend
1.13 flib/more_functionals.f90 1.19 CPV/exch_corr.f90 1.42 | Two CP wrappers moved to a more appropriate (I hope) (I hope) (I hope) (I hope) (I hope) (I hope) (I hope) (I hope) (I hope) location |
08:39 | giannozz |
doc-def/INPUT_PW.def
1.3 | Reference to nonexistent variable "emaxprog" corrected to "emaxpos" |
2008-06-25 | |||
17:52 | giannozz |
examples/check_failure.sh
1.2 tests/check-pw.x.j 1.13 | POSIX-ization of scripts - thanks to Axel |
13:16 | smogunov |
PWCOND/do_cond.f90
1.35 PWCOND/init_gper.f90 1.7 | Automatically generated 2D k points are converted to crystallographic coordinates and a small bug in the generation of 2D G vectors fixed (A. Smogunov). |
12:50 | smogunov |
PWCOND/summary_band.f90
1.8 | Corrected and slightly modified output of complex k vectors (A. Smogunov). |
11:24 | giannozz |
PH/q2r.f90
1.3 PH/rigid.f90 1.3 | Better attempt at fixing the strange behavior of force constants in a large cell: a more general convergence criterion for the sum over G vectors is introduced |
09:13 | paulatto |
Modules/read_cards.f90
1.90 | Maybe an error message, instead of a crash, won't hurt (btw I've lost 1 hours
looking for it). LP |
2008-06-23 | |||
12:12 | giannozz |
PH/matdyn.f90
1.9 | Bug in matdyn.x (v.4 only): incorrect call to "sgama" in matdyn.f90 could lead to failures with strange messages when calculating phonon DOS |
2008-06-20 | |||
15:00 | varini |
PW/exx.f90
1.32 | introducing exxbuff in order to using a buffer instead io routine. Nicola Varini |
12:07 | paulatto |
PW/output_tau.f90
1.15 PW/scale_h.f90 1.17 | [no log message] |
11:37 | giannozz |
PH/matdyn.f90
1.8 PH/q2r.f90 1.2 PH/rigid.f90 1.2 | Misc changes to phonon postprocessing tools: i) calculation of rigid-ion term made simpler and faster if many atoms are present. It should make any difference in final results, but on a 40-atom cell q2r.x now yields correct results, while the previous version didn't. ii) Large automatic arrays in ASR routine replace by allocatable so that for many atoms the routine doesn't instantly crash any longer. The fancy ASR badly need some serious work to reduce the amount of cpu time and memory they use, or else they are unusable on large and not-so-large systems. |
08:30 | giannozz |
Modules/input_parameters.f90
1.159 PH/sym_dmag.f90 1.3 PW/electrons.f90 1.191 PW/pwcom.f90 1.137 PW/summary.f90 1.71 PW/symrho_mag.f90 1.8 | "Cartesian", not "Carthesian" !!!!! |
2008-06-19 | |||
16:15 | matteo.calandra |
Makefile
1.141 make.sys.in 1.42 makedeps.sh 1.36 install/make.sys.in 1.42 install/makedeps.sh 1.36 | Added compilation for xspectra.x
Added dependencies of xspectra on GIPAW in make.sys.in in variable
"MODFLAGS".
Added XSpectra dependencies in makedeps.sh
Added options and message in Makefile. Matteo Calandra |
15:40 | varini |
PW/exx_loop.f90
1.2 PW/make.depend 1.111 PW/pwscf.f90 1.53 | change to exx working both nimage>1 and nimage=1 Nicola Varini |
15:14 | giannozz |
PH/phonon.f90
1.63 PH/phq_summary.f90 1.31 PH/q_points.f90 1.15 | Printout of q-points made uniform to f12.7 (may lead to errors if somebody gets the q-points from a list with too few significant figures) |
15:13 | paulatto |
doc-def/INPUT_LD1.def
1.2 | Missing documentation of upf_v1_format option added. LP |
14:47 | varini |
Multigrid/mikpckd.f
1.2 | change tsecnd() in scnds() and
x(i) = dble(rand(iflag)) in call random_number(x(i)) [check if it's correct]
for sp5 compatibility reason Nicola Varini |
13:20 | matteo.calandra |
XSpectra/Makefile
1.1 XSpectra/init_xspectra_ldau.f90 1.1 XSpectra/ipoolscatter.f90 1.1 XSpectra/mygetK.f90 1.1 XSpectra/paw_read_recon_paratec.f90 1.1 XSpectra/radin_mod.f90 1.1 XSpectra/read_file_xspectra.f90 1.1 XSpectra/xspectra.f90 1.1 XSpectra/xspectra_mod.f90 1.1 XSpectra/make.depend 1.1 | Initial release of the package XSpectra calculating K-edge
X-ray absorption spectropy in materials.
The program uses GIPAW and the Lanczos method.
Working only with norm-conserving pseudopotentials (at the moment). Authors: Christos Gougoussis, Matteo Calandra, Ari Paavo Seitsonen and Francesco Mauri Matteo Calandra |
2008-06-18 | |||
20:32 | giannozz |
PW/checkallsym.f90
1.9 PW/setup.f90 1.145 PW/sgama.f90 1.19 PH/matdyn.f90 1.7 PH/star_q.f90 1.18 PP/pw2gw.f90 1.15 | Subroutine "sgama" split into two pieces, one finding symmetries and the other one finding k-points. More "sgama" deconstruction will follow. PG |
16:28 | paulatto |
PW/becmod.f90
1.14 PW/force_us.f90 1.32 | Changes from May 20th reverted as ATLAS libraries have been fixed. LP |
15:08 | giannozz |
Makefile
1.140 D3/Makefile 1.135 Gamma/Makefile 1.145 PH/Makefile 1.161 PP/Makefile 1.177 PW/Makefile 1.195 PWCOND/Makefile 1.112 VdW/Makefile 1.25 | Updated Makefiles. a) a target name should not coincide with a directory name (remember tha some machines like Mac OSX have case-insensitive file systems! ee == EE) b) some linkers require an explicit presence of all modules in the list of files to be linked |
13:25 | umari |
examples/example31/reference/si.scf.efield.out
1.9 examples/example31/reference/si.scf.efield2.out 1.9 | Wrong spelling corrected. P.U. |
13:23 | umari |
PW/electrons.f90
1.190 | Wrong spelling corrected P.U. |
13:02 | umari |
examples/example31/README
1.3 examples/example31/run_example 1.5 | Updated example 31 with new options for finite electric field. P.U. |
13:01 | umari |
examples/example31/reference/si.scf.efield.out
1.8 examples/example31/reference/si.scf.efield2.out 1.8 |
New output files for example 31 with new electric field options. P.U. |
13:00 | umari |
examples/example31/reference/si.scf.out
1.8 | Removed not longer existing output file for finite electric field P.U. |
12:53 | paulatto |
EE/init_ee.f90
1.2 | sinh and cosh functions are not external (they are intrinsic), g95 was
complaining during link LP |
12:43 | paulatto |
PW/h_epsi_her_set.f90
1.18 | g95 complains for symbol not present in module LP |
12:43 | paulatto |
EE/write_ee_summary.f90
1.2 | g95 complains for missing & LP |
2008-06-17 | |||
15:46 | varini |
PW/input.f90
1.243 | EXX parallelization, fix in creating separate directory for the images. Nicola Varini |
09:00 | seitsonen |
atomic/write_upf.f90
1.24 | Changed the format of the version of UPF from 'a3' (was: "0.1") to 'a1',
in reality integer, because this is the format that some one changed for
reading in: less flexible, but easier. This should fix the "incompatibility"
that some people have experienced when performing calculations with GIPAW;
does not affect other calculations! apsi = Ari P Seitsonen |
2008-06-16 | |||
17:15 | giannozz |
PP/pw_export.f90
1.27 | Yet another mistake in a not-too-careful commit of mine |
16:49 | giannozz |
CPV/path_routines.f90
1.22 Modules/make.depend 1.58 Modules/xml_io_base.f90 1.69 | Oops, USE kind => USE kinds |
16:44 | degironc |
PW/Makefile
1.194 PW/make.depend 1.110 PW/setup.f90 1.144 | This should restore changes to Makefile and setup.f90 that went lost in a recent checkin |
14:51 | varini |
PW/Makefile
1.193 PW/exx_loop.f90 1.1 PW/input.f90 1.242 PW/pwscf.f90 1.52 PW/setup.f90 1.143 PW/stop_run.f90 1.21 |
Start working on image parallelization for EXX.
Warning: for time being no real data distribution has been done yet,
only the logic of mutiple images has been extended from path-NEB computation
to EXX.
WARNING: not yet fully tested. Nicola Varini |
12:15 | paulatto |
examples/example09/README
1.3 | Trivial LP |
12:14 | paulatto |
PW/stress.f90
1.23 | Symmetrization of stress actively enforced, this seems to prevent "non-orthogonal
operation" errors, or at least to delay them. LP |
12:13 | paulatto |
PW/forces.f90
1.30 | Prevent display of confusing "SCF correction compared to forces is too large,
reduce conv_thr" message when forces are zero. LP |
12:08 | giannozz |
CPV/path_routines.f90
1.21 Doc/BUGS 1.37 Modules/atom.f90 1.15 Modules/xml_io_base.f90 1.68 PP/pw_export.f90 1.26 PP/qexml.f90 1.12 PW/allocate_nlpot.f90 1.45 PW/input.f90 1.241 dev-tools/release.sh 1.2 | c_mkdir is explicitly defined as integer*4 (as suggested by AF) in order to prevent problems in 64-bit machines with default 64-bit integers |
2008-06-13 | |||
11:06 | degironc |
dev-tools/README.helpdoc
1.2 | added instructions for package installation on Redhat based distributions |
07:45 | giannozz |
PP/chdens.f90
1.63 | Fixed incorrect test for vector orthogonality |
2008-06-12 | |||
16:34 | degironc |
PW/electrons.f90
1.189 | micro-(nano-)simplification in the EE part |
15:04 | degironc |
PW/electrons.f90
1.188 | EE bug fix: vloc_of_g_zero was incorrectly defined in the parallel case. this had no influence on the result, though. stefano |
14:52 | smogunov |
PWCOND/do_cond.f90
1.34 | Missing broadcast of the variable nkpts (A. Smogunov) |
2008-06-11 | |||
14:34 | paulatto |
PW/allocate_nlpot.f90
1.44 PW/scale_h.f90 1.16 | added a check to prevent unpredictable behaviour when cell shrinks too
much during vc-relax LP |
14:27 | degironc |
EE/make.depend
1.1 | yet another one |
14:24 | degironc |
Multigrid/secd.c
1.1 | one more missing file in the Multigrid part |
10:48 | degironc |
EE/write_ee_summary.f90
1.1 | one missing file in the previous commit. |
10:47 | degironc |
Makefile
1.139 make.sys.in 1.41 makedeps.sh 1.35 install/make.sys.in 1.41 install/makedeps.sh 1.35 CPV/make.depend 1.61 EE/Makefile 1.1 EE/add_boundary.f90 1.1 EE/add_dcc_field.f90 1.1 EE/add_dccdil_forces.f90 1.1 EE/add_ele_corr.f90 1.1 EE/calc_ecomp.f90 1.1 EE/data_structure_coarse.f90 1.1 EE/dvdr_tao.f90 1.1 EE/ee_mod.f90 1.1 EE/gcoarse_mod.f90 1.1 EE/ggen_coarse.f90 1.1 EE/init_ee.f90 1.1 EE/mg_pb_solver.f90 1.1 EE/multiscale.f90 1.1 EE/set_fft_dim_coarse.f90 1.1 EE/set_mltgrid_dim.f90 1.1 EE/setlocalcoul.f90 1.1 EE/v_h_from_rho_r.f90 1.1 EE/writetofile.f90 1.1 Modules/input_parameters.f90 1.158 Modules/read_namelists.f90 1.170 Multigrid/Makefile 1.1 Multigrid/buildAd.f 1.1 Multigrid/buildBd.f 1.1 Multigrid/buildGd.f 1.1 Multigrid/buildPd.f 1.1 Multigrid/cgd.f 1.1 Multigrid/cgmgd.f 1.1 Multigrid/cgmgdrvd.f 1.1 Multigrid/maind.f 1.1 Multigrid/mainsubd.f 1.1 Multigrid/matvecd.f 1.1 Multigrid/mgcsd.f 1.1 Multigrid/mgdrvd.f 1.1 Multigrid/mgfasd.f 1.1 Multigrid/mgsubd.f 1.1 Multigrid/mikpckd.f 1.1 Multigrid/mlinpckd.f 1.1 Multigrid/ncgd.f 1.1 Multigrid/ninterpd.f 1.1 Multigrid/nsmoothd.f 1.1 Multigrid/nsord.f 1.1 Multigrid/nwjd.f 1.1 Multigrid/pded.f 1.1 Multigrid/smoothd.f 1.1 Multigrid/wjd.f 1.1 PW/Makefile 1.192 PW/allocate_fft.f90 1.29 PW/electrons.f90 1.187 PW/forces.f90 1.29 PW/init_run.f90 1.35 PW/input.f90 1.240 PW/make.depend 1.109 PW/pwscf.f90 1.51 PW/setup.f90 1.142 PW/summary.f90 1.70 atomic/make.depend 1.34 doc-def/INPUT_PW.def 1.2 | New feature, density counter-charge correction (I.Dabo+N.marzari), added. It allows to treat a molecular system in open boundary conditions. |
2008-06-10 | |||
19:36 | ceresoli |
GIPAW/efg.f90
1.15 | 10^3 factor missing in conversion. (D.C.) |
14:24 | degironc |
PW/makov_payne.f90
1.8 | Makov-Payne reference corrected. |
14:20 | degironc |
doc-def/INPUT_PH.def
1.3 PH/make.depend 1.41 PH/phq_readin.f90 1.67 | a bit more reasonable tr2_ph threshold . Used to be 1.d-10 now it is 1.d-12 |
14:03 | degironc |
PW/electrons.f90
1.186 PW/exx.f90 1.31 PW/restart_in_electrons.f90 1.17 PW/save_in_cbands.f90 1.10 PW/save_in_electrons.f90 1.10 PW/save_in_ions.f90 1.9 | Added some "restart" capability in the EXX part |
2008-06-09 | |||
16:43 | umari |
Modules/input_parameters.f90
1.157 Modules/read_namelists.f90 1.169 PW/allocate_bp_efield.f90 1.4 PW/c_bands.f90 1.91 PW/c_phase_field.f90 1.22 PW/electrons.f90 1.185 PW/forces.f90 1.28 PW/forces_bp_efield.f90 1.3 PW/h_epsi_her_apply.f90 1.10 PW/h_epsi_her_set.f90 1.17 PW/h_psi.f90 1.35 PW/input.f90 1.239 PW/kpoint_grid.f90 1.18 PW/pwcom.f90 1.136 PW/setup.f90 1.141 PW/stress.f90 1.22 PW/summary.f90 1.69 | New options for Berry's phase electric field.
Now the field can be defined on an arbitrary direction. P.U. |
2008-06-06 | |||
10:08 | paulatto |
PW/scale_h.f90
1.15 PW/v_of_rho.f90 1.40 | Previous commit slipped by mistake. Changes to paw_onecenter were required
to prevente sefgfault in dos calculation + paw with intel 10 compiler. The other changes weren't really supposed to happen, they are aestetics changes which I'm partially reverting now. LP |
10:03 | paulatto |
PW/paw_onecenter.f90
1.22 PW/scale_h.f90 1.14 PW/v_of_rho.f90 1.39 | [no log message] |
2008-06-04 | |||
13:33 | seitsonen |
GIPAW/init_gipaw_1.f90
1.5 | 'paw_recon[]%paw_betar[]' was not initialised and caused 'NaN's with IBM
compilers. Corrected thanks to Christos Gougoussis (IMPMC, Paris). Ari P Seitsonen (IMPMC, Paris) |
2008-06-02 | |||
13:22 | kokalj |
GUI/Guib/init.tcl
1.6 | cleanup |
13:21 | kokalj |
GUI/PWgui/pwgui
1.5 | Discarding Lorenzo's commit, which breaks things for non-CVS version of PWgui: in order to run CVS version of pwgui, one need to execute: cd O-sesame/GUI/PWgui; make cvsinit. This will set things properly. |
13:12 | kokalj |
GUI/PWgui/pwgui.tcl
1.6 | adding a warning message if one tries to run an uninitialized CVS version of PWgui |
13:06 | kokalj |
GUI/PWgui/README.developer
1.2 | adding an explicit message to see INSTALL.cvs file for instuctions on how to run the CVS version of PWgui |
12:50 | kokalj |
GUI/PWgui/init.tcl
1.3 | cleanup |
12:50 | kokalj |
GUI/PWgui/ChangeLog
1.19 GUI/PWgui/NEWS 1.8 GUI/PWgui/VERSION 1.16 | updating ... |
12:49 | kokalj |
GUI/PWgui/modules/pw/pw-event.tcl
1.13 | fixing bug spotted by Lorenzo concerning the widgets state for various type of k-points input |
2008-05-30 | |||
09:43 | sclauzer |
atomic/Makefile
1.64 atomic/all_electron.f90 1.14 atomic/compute_relpert.f90 1.1 atomic/grad_log.f90 1.1 atomic/ld1_readin.f90 1.77 atomic/ld1inc.f90 1.43 atomic/scf.f90 1.20 atomic/write_results.f90 1.30 | Added subroutine compute_relpert in atomic/ in order to compute relativistic corrections to AE eigenvalues in perturbation theory. The option is activated with the flag relpert and is available only for non-relativistic, spin-unpolarized AE calculations. Minor modifications to scf and all_electron were needed to access SIC potentials, that now are global and allocated in all_electron (no more in scf). G. Sclauzero |
2008-05-29 | |||
12:51 | paulatto |
flib/lapack_all.f
1.6 | Removed zlaswp wich I just added lapack_atlas LP |
12:27 | paulatto |
PWCOND/do_cond.f90
1.33 | g95 does not like when you use .ne. to compare logical variables: .neqv. or
.xor. have to be used instead. LP |
12:22 | paulatto |
PH/find_mode_sym.f90
1.10 | typo fix |
12:19 | paulatto |
flib/invmat.f90
1.5 | Revert: it looks like n=3 actually *is* the most common choice LP |
12:15 | paulatto |
flib/invmat.f90
1.4 flib/lapack_atlas.f 1.8 | 1. in lapack_atlas.f: recently added zgbtrf requires missing zlaswp 2. in invmat.f90: it is better to put the most common branch first LP |
2008-05-28 | |||
10:03 | paulatto |
GUI/PWgui/pwgui
1.4 | Only setting the GUIB variable I was able to start PWgui. LP |
2008-05-26 | |||
17:56 | giannozz |
PW/eqvect.f90
1.6 PW/lchk_tauxk.f90 1.8 PW/make.depend 1.108 PW/setup.f90 1.140 PW/sgam_at.f90 1.10 PW/sgam_at_mag.f90 1.7 PW/sgama.f90 1.18 PW/vloc_of_g.f90 1.12 | Misc cleanup of symmetries |
09:56 | giannozz |
examples/VCSexample/README
1.2 examples/VCSexample/run_example 1.3 | Duplicated lattice specification removed |
2008-05-24 | |||
08:48 | cavazzon |
CPV/fpmdpp.f90
1.22 | - bug fix, related to the new data-file format - bug fix, mpi should be initialized even if cppp.x run only on one proc - todo: rename the file fpmpp.f90 in cppp.f90 |
2008-05-22 | |||
17:13 | giannozz |
Makefile
1.138 | Makefile updated. Note that the removal of *.F90 files from the tar file wil remove the sources of W90 unless they are renamed *.f90 |
17:09 | giannozz |
Modules/zhpev_drv.f90
1.3 | BlueGene workaround for complex parallel subspace diagonalization (same as in real case, dpsev_drv.f90: make inverse iteration pn one processor, broadcast to all others) in |
2008-05-20 | |||
15:21 | paulatto |
PW/force_us.f90
1.31 | Same ATLAS workaround for forces LP |
14:46 | cavazzon |
PP/projwfc.f90
1.77 | - bug fix, problem in naming projection files when the number of atoms is greather than 1000 |
13:51 | paulatto |
PW/becmod.f90
1.13 | Same as before, when spinorb = .true. LP |
13:47 | paulatto |
PW/becmod.f90
1.12 | There is a bug in ATLAS libraries: when calling ZGEMM, if beta is zero
than C matrix needs not be initialized in input. ATLAS bug add beta*C
even when beta is zero, hence if C contains some NaN they propagate
to entire code causing random "cdiaghg info =/= 0" errors. This workaround just sets C (which here is betapsi) to complex zero. LP |
2008-05-17 | |||
10:36 | dalcorso |
atomic/Makefile
1.63 atomic/ld1.f90 1.17 atomic/write_ae_pseudo.f90 1.1 | Routine write_fake_pseudo extracted from ld1.f90 and named write_ae_pseudo. Initialized some uninitialized variables that are written in the UPF file. A bug fix: the list of the wavefunctions was not written correctly by pseudo_header. |
2008-05-16 | |||
20:30 | kokalj |
dev-tools/helpdoc.d/txt_leave.tcl
1.4 | fixing small bug: adding syntaxFlush to linecard { ... } |
16:36 | dalcorso |
doc-def/INPUT_PH.def
1.2 | Cleanup. |
07:14 | dalcorso |
PWCOND/local.f90
1.16 | Bug fix: problem with orthorombic cells. (Contributed by Zhiping) |
2008-05-15 | |||
15:06 | umari |
CPV/dforceb.f90
1.9 CPV/efield.f90 1.13 CPV/gtable.f90 1.10 CPV/init.f90 1.41 CPV/init_run.f90 1.45 CPV/qmatrixd.f90 1.13 CPV/stop_run.f90 1.11 | [no log message] |
14:56 | dalcorso |
PH/cft_wave.f90
1.3 PH/solve_linter.f90 1.66 | Starting cleanup of the phonon code. Routine cft_wave generalized to the noncollinear/spin-orbit case and used also in solve linter. |
13:33 | dalcorso |
Modules/fft_base.f90
1.44 | This is needed for bands+pool. Was this barrier necessary? (Carlo please check). |
13:26 | dalcorso |
PH/find_mode_sym.f90
1.9 | In the lgamma_gamma case skip the symmetry analysis of rotations and translations. |
13:22 | dalcorso |
PH/phq_summary.f90
1.30 | A few additional information on electric field calculations printed on output. |
13:18 | dalcorso |
PP/local_dos.f90
1.37 | plotnum=7 + pools. |
13:13 | dalcorso |
PP/bands.f90
1.52 PP/sym_band.f90 1.16 | Bands + pools. |
13:03 | dalcorso |
PWCOND/do_cond.f90
1.32 | Introduced a check to avoid mixing calculations with and without spin-orbit. |
12:58 | dalcorso |
PH/compute_alphasum.f90
1.14 PH/compute_becsum_ph.f90 1.2 PH/drho.f90 1.21 PH/dvanqq.f90 1.25 PH/localdos.f90 1.23 PH/set_int12_nc.f90 1.3 PH/solve_e.f90 1.58 PH/solve_linter.f90 1.65 PH/zstar_eu_us.f90 1.19 PP/atomic_wfc_nc_proj.f90 1.6 PP/compute_sigma_avg.f90 1.9 PP/local_dos.f90 1.36 PP/local_dos1d.f90 1.18 PP/local_dos_mag.f90 1.6 PP/projwfc.f90 1.76 PW/atomic_wfc.f90 1.24 PW/average_pp.f90 1.6 PW/compute_becsum.f90 1.7 PW/compute_qdipol_so.f90 1.3 PW/init_us_1.f90 1.59 PW/newd.f90 1.44 PW/pwcom.f90 1.135 PW/read_file.f90 1.71 PW/realus.f90 1.29 PW/setup.f90 1.139 PW/sum_band.f90 1.73 atomic_doc/README 1.8 | Variable so(nt) removed: so(nt) -> upf(nt)%has_so. |
10:58 | giannozz |
Makefile
1.137.2.2 GUI/PWgui/doc/pwdocs/Makefile 1.10.2.2 GUI/PWgui/doc/pwdocs/user_guide.tex 1.1.2.2 dev-tools/release.sh 1.1.2.2 | Final documentation fixes for the release |
05:51 | kokalj |
GUI/PWgui/doc/pwdocs/Makefile
1.12 GUI/PWgui/doc/pwdocs/user_guide.tex 1.1 | using user_guide.tex instead of user_guide.html (not everybody has gnuhtml2latex) |
05:51 | giannozz |
GUI/PWgui/doc/pwdocs/user_guide.tex
1.1.2.1 | file user_guide.tex was added on branch QE-4-0 on 2008-05-15 10:58:09 +0000 |
2008-05-14 | |||
18:40 | giannozz |
GUI/PWgui/Makefile
1.7.2.2 GUI/PWgui/doc/pwdocs/Makefile 1.10.2.1 GUI/PWgui/doc/pwdocs/htmlise.sh 1.4.2.1 GUI/PWgui/doc/pwdocs/users-guide.tex 1.1.2.1 GUI/PWgui/src/pwscf.itcl 1.8.2.1 | Added last changes by Tone |
14:26 | kokalj |
GUI/PWgui/Makefile
1.9 | adopting to change of users-guide.tex to user_guide.html |
14:22 | kokalj |
GUI/PWgui/src/pwscf.itcl
1.9 | adopting to change of users-guide.tex to user_guide.html |
14:20 | kokalj |
GUI/PWgui/doc/pwdocs/htmlise.sh
1.5 GUI/PWgui/doc/pwdocs/Makefile 1.11 | adopting makefile accordingly to users-guide.tex to user_guide.html transition. |
14:19 | kokalj |
GUI/PWgui/doc/pwdocs/html2latex.sh
1.1 GUI/PWgui/doc/pwdocs/user_guide.html 1.1 | adding user_guide.html, which is a patched version of wiki's user-guide, Doc/user_guide.html, and a script for distiling it to simpler html. |
14:16 | kokalj |
GUI/PWgui/doc/pwdocs/users-guide.tex
1.2 | removing old users-guide.tex in favor of wiki's user_guide.html |
13:32 | giannozz |
PP/chdens.f90
1.61.2.1 | Fix for atoms on the border |
13:32 | giannozz |
Makefile
1.137.2.1 | "make tar" simplified and updated |
13:04 | giannozz |
Doc/ChangeLog
1.56 Doc/ChangeLog.old 1.2 Doc/README 1.17 | Minor updates to documentation |
12:44 | giannozz |
PP/chdens.f90
1.62 | Minor bug: atoms exactly at the boundary of the visualisation cell were missing |
11:16 | giannozz |
dev-tools/release.sh
1.1.2.1 | Packaging script updated |
10:00 | giannozz |
Doc/ChangeLog
1.55.4.1 Doc/ChangeLog.old 1.1.2.1 Doc/README 1.16.2.1 | Documentation updated |
2008-05-13 | |||
16:43 | giannozz |
GUI/PWgui/Makefile
1.7.2.1 | Same fix applied to the CVS branch |
16:40 | giannozz |
GUI/PWgui/Makefile
1.8 | Minor correction |
16:21 | giannozz |
PW/force_ew.f90
1.13 | erfc should be defined external, consistently with the rest of the code |
15:35 | giannozz |
TODO
1.98 Doc/BUGS 1.36 PW/make.depend 1.107 | Last minor fixes |
13:31 | kokalj |
dev-tools/Makefile
1.2 dev-tools/check_gui 1.2 | adopting check_gui to change of *def location from Doc/ to doc-def/ |
13:29 | kokalj |
doc-def/INPUT_BANDS.def
1.1 doc-def/INPUT_DOS.def 1.1 doc-def/INPUT_D3.def 1.1 doc-def/INPUT_CPPP.def 1.1 doc-def/INPUT_PP.def 1.1 doc-def/INPUT_PROJWFC.def 1.1 doc-def/INPUT_GIPAW.def 1.1 doc-def/INPUT_pw_export.def 1.1 doc-def/Makefile 1.1 doc-def/INPUT_LD1.def 1.1 doc-def/INPUT_PH.def 1.1 doc-def/INPUT_PW.def 1.1 doc-def/INPUT_PWCOND.def 1.1 doc-def/input_xx.xsl 1.1 | moving *.def and input_xx.xsf from Doc/ to a dedicated doc-def/ directory |
13:28 | kokalj |
Doc/INPUT_LD1.def
1.5 Doc/INPUT_PH.def 1.4 Doc/INPUT_PWCOND.def 1.2 Doc/Makefile 1.6 Doc/INPUT_BANDS.def 1.2 Doc/INPUT_CPPP.def 1.2 Doc/INPUT_D3.def 1.3 Doc/INPUT_DOS.def 1.2 Doc/INPUT_GIPAW.def 1.2 Doc/INPUT_PP.def 1.3 Doc/INPUT_PROJWFC.def 1.5 Doc/INPUT_PW.def 1.7 Doc/INPUT_pw_export.def 1.2 Doc/input_xx.xsl 1.4 | moving *.def and input_xx.xsf to a dedicated doc-def/ directory |
13:16 | kokalj |
Doc/INPUT_PW.def
1.6 | cleanup |
13:16 | kokalj |
Doc/input_xx.xsl
1.3 | implementing "Back to Top" link, as suggested by Guido |
13:15 | kokalj |
dev-tools/helpdoc.d/txt_leave.tcl
1.3 | fixing bug: under some circumstances, card's flags description has not been printed to *.txt file |
12:20 | paulatto |
Modules/paw_variables.f90
1.16 PW/paw_init.f90 1.25 PW/paw_onecenter.f90 1.21 tests/paw-atom.ref 1.7 tests/paw-atom_l=2.ref 1.7 tests/paw-atom_lda.in 1.2 tests/paw-atom_lda.ref 1.7 tests/paw-atom_spin.ref 1.7 tests/paw-atom_spin_lda.in 1.1 tests/paw-atom_spin_lda.ref 1.1 tests/paw-bfgs.ref 1.7 tests/paw-vcbfgs.ref 1.7 | Last minute fix: precision of radial integrals kicked up a notch, except for s-only elements where it has been reduced. Examples updated accordingly. |
2008-05-10 | |||
08:25 | giannozz |
W90/LICENSE
1.1 W90/Makefile 1.1 W90/README 1.1 W90/make.sys 1.1 W90/doc/tutorial/Makefile 1.1 W90/doc/tutorial/cnt.tran.eps 1.1 W90/doc/tutorial/cnt.win.eps 1.1 W90/doc/tutorial/cu.eps 1.1 W90/doc/tutorial/lead.eps 1.1 W90/doc/tutorial/si.eps 1.1 W90/doc/tutorial/tutorial.tex 1.1 W90/doc/user_guide/Makefile 1.1 W90/doc/user_guide/developers.tex 1.1 W90/doc/user_guide/faq.tex 1.1 W90/doc/user_guide/files.tex 1.1 W90/doc/user_guide/other_thoughts.tex 1.1 W90/doc/user_guide/overview.eps 1.1 W90/doc/user_guide/overview.fig 1.1 W90/doc/user_guide/overview.tex 1.1 W90/doc/user_guide/parameters.tex 1.1 W90/doc/user_guide/projections.tex 1.1 W90/doc/user_guide/sample_input_files.tex 1.1 W90/doc/user_guide/user_guide.tex 1.1 W90/doc/user_guide/wannier-pp.tex 1.1 W90/doc/user_guide/wannier.tex 1.1 W90/examples/Makefile 1.1 W90/examples/README 1.1 W90/examples/example05/diamond.nscf 1.1 W90/examples/example05/diamond.pw2wan 1.1 W90/examples/example05/diamond.scf 1.1 W90/examples/example05/diamond.win 1.1 W90/examples/example06/copper.nscf 1.1 W90/examples/example06/copper.pw2wan 1.1 W90/examples/example06/copper.scf 1.1 W90/examples/example06/copper.win 1.1 W90/examples/example07/silane.nscf 1.1 W90/examples/example07/silane.pw2wan 1.1 W90/examples/example07/silane.scf 1.1 W90/examples/example07/silane.win 1.1 W90/examples/example10/graphite.nscf 1.1 W90/examples/example10/graphite.pw2wan 1.1 W90/examples/example10/graphite.scf 1.1 W90/examples/example10/graphite.win 1.1 W90/examples/example13/cnt55.nscf 1.1 W90/examples/example13/cnt55.pw2wan 1.1 W90/examples/example13/cnt55.scf 1.1 W90/examples/example13/cnt55.win 1.1 W90/src/Makefile 1.1 W90/src/constants.F90 1.1 W90/src/disentangle.F90 1.1 W90/src/hamiltonian.F90 1.1 W90/src/io.F90 1.1 W90/src/kmesh.F90 1.1 W90/src/overlap.F90 1.1 W90/src/parameters.F90 1.1 W90/src/plot.F90 1.1 W90/src/transport.F90 1.1 W90/src/utility.F90 1.1 W90/src/wannier_lib.F90 1.1 W90/src/wannier_prog.F90 1.1 W90/src/wannierise.F90 1.1 W90/tests/Makefile 1.1 W90/tests/run_test.pl 1.1 W90/tests/test1/des.dat 1.1 W90/tests/test1/stnd.wout 1.1 W90/tests/test1/wannier.amn 1.1 W90/tests/test1/wannier.mmn 1.1 W90/tests/test1/wannier.win 1.1 W90/tests/test2/des.dat 1.1 W90/tests/test2/stnd.wout 1.1 W90/tests/test2/wannier.amn 1.1 W90/tests/test2/wannier.eig 1.1 W90/tests/test2/wannier.mmn 1.1 W90/tests/test2/wannier.win 1.1 W90/utility/kmesh.pl 1.1 | Added W90 subdirectory containing the Wannier code (Arash et al) |
2008-05-09 | |||
19:17 | giannozz |
Makefile
1.137 Modules/wannier.f90 1.7 PP/pw2wannier90.f90 1.39 flib/blas.f 1.9 flib/lapack_atlas.f 1.7 | Miscellaneous changes (from Arash) for compatibility with W90: (1) Makefile in the Q-E root directory has new "make w90" option (2) New "W90" directory and all subdirectories and files therein (3) PP/pw2wannier90.f90 has been updated for compatibility with Q-E4.0 (4) Modules/wannier.f90 has been updated (5) flib/lapack_atlas.f -- additional routines added (needed by W90) (6) flib/blas.f -- additional routines added (needed by W90) |
15:55 | degironc |
atomic/dfx_new.f90
1.5 | calculation on OEP was problematic for one-electron case |
09:49 | kokalj |
Doc/INPUT_PROJWFC.def
1.4 Doc/Makefile 1.5 | updating ... |
09:47 | kokalj |
Doc/INPUT_BANDS.def
1.1 Doc/INPUT_CPPP.def 1.1 Doc/INPUT_PWCOND.def 1.1 Doc/INPUT_DOS.def 1.1 Doc/INPUT_GIPAW.def 1.1 Doc/INPUT_pw_export.def 1.1 Doc/INPUT_BANDS 1.6 Doc/INPUT_CPPP 1.4 Doc/INPUT_DOS 1.3 Doc/INPUT_GIPAW 1.3 Doc/INPUT_PWCOND 1.4 Doc/INPUT_pw_export 1.2 | translation of six additional INPUT_* to INPUT_*.def |
07:44 | fratesi |
Doc/INPUT_PW.def
1.5 | startingpot = 'file' : "prefix".pot no more exists since long time... Documentation now refers to "charge-density.xml" Guido F. |
2008-05-08 | |||
19:10 | kokalj |
atomic_doc/INPUT_LD1
1.47 | Removing files: INPUT_LD1 This file has been superseded by corresponding Doc/INPUT_LD1.def file. Execution of (cd Doc/; make) will create INPUT_LD1.html and INPUT_LD1.txt in atomic_doc/. |
19:08 | kokalj |
Doc/INPUT_D3
1.3 Doc/INPUT_PH 1.14 Doc/INPUT_PP 1.11 Doc/INPUT_PROJWFC 1.4 Doc/INPUT_PW 1.111 | Removing files: INPUT_PW INPUT_PH INPUT_PP INPUT_PROJWFC INPUT_D3 These files have been superseded by corresponding INPUT_*.def files from which INPUT_*.html and INPUT_*.txt are created (cd Doc/; make). |
19:04 | kokalj |
pwtools/ev.f90
1.8 | changing output format for a0 from f6.2 to f7.3 |
19:00 | kokalj |
GUI/PWgui/doc/pwdocs/Makefile
1.10 GUI/PWgui/doc/pwdocs/htmlise.sh 1.4 GUI/PWgui/ChangeLog 1.18 GUI/PWgui/VERSION 1.15 | updating |
18:58 | kokalj |
GUI/PWgui/modules/atomic/atomic-event.tcl
1.5 GUI/PWgui/modules/atomic/atomic-help.tcl 1.5 GUI/PWgui/modules/atomic/atomic.tcl 1.8 | updating/synchronizing atomic module |
18:58 | kokalj |
GUI/PWgui/modules/d3/d3-help.tcl
1.2 | updating/synchronizing d3 module |
18:57 | kokalj |
GUI/PWgui/modules/ph/ph-help.tcl
1.5 GUI/PWgui/modules/ph/ph.tcl 1.5 | updating/synchronizing ph module |
18:57 | kokalj |
GUI/PWgui/modules/pp/pp-help.tcl
1.4 | updating/synchronizing pp module |
18:57 | kokalj |
GUI/PWgui/modules/projwfc/projwfc-help.tcl
1.3 GUI/PWgui/modules/projwfc/projwfc.tcl 1.6 | updating/synchronizing projwfc module |
18:56 | kokalj |
GUI/PWgui/modules/pw/pw.tcl
1.18 GUI/PWgui/modules/pw/commands.tcl 1.5 GUI/PWgui/modules/pw/pw-event.tcl 1.12 GUI/PWgui/modules/pw/pw-help.tcl 1.16 | updating/synchronizing pw module |
18:51 | kokalj |
GUI/PWgui/src/aindex
1.2 GUI/PWgui/src/pwscf.itcl 1.8 GUI/PWgui/src/tclIndex 1.5 | small updates ... |
18:47 | kokalj |
GUI/Guib/ChangeLog
1.14 GUI/Guib/VERSION 1.9 | updating ... |
18:46 | kokalj |
GUI/Guib/examples/dimension.tcl
1.2 GUI/Guib/examples/two_pages.tcl 1.2 GUI/Guib/examples/validate.tcl 1.3 GUI/Guib/examples/kpoints.tcl 1.2 GUI/Guib/examples/pages.tcl 1.2 GUI/Guib/examples/simpleSim.tcl 1.2 | updating guib examples |
18:44 | kokalj |
GUI/Guib/src/aindex
1.2 GUI/Guib/src/gui.itcl 1.9 GUI/Guib/src/guib-keywords-def.tcl 1.5 GUI/Guib/src/guib.itcl 1.4 GUI/Guib/src/guibKeywords.itcl 1.7 GUI/Guib/src/keywordObj.itcl 1.3 GUI/Guib/src/moduleObj.itcl 1.8 GUI/Guib/src/optionmenuhelp.itcl 1.5 GUI/Guib/src/radioboxhelp.itcl 1.3 GUI/Guib/src/save.itcl 1.4 GUI/Guib/src/simpleGui.itcl 1.2 GUI/Guib/src/spininthelp.itcl 1.3 GUI/Guib/src/table.itcl 1.6 GUI/Guib/src/tclIndex 1.10 GUI/Guib/src/text.itcl 1.2 GUI/Guib/src/build.itcl 1.6 GUI/Guib/src/dialogshell.itcl 1.4 GUI/Guib/src/help.itcl 1.3 GUI/Guib/src/keywidgets.itcl 1.5 GUI/Guib/src/open.itcl 1.6 GUI/Guib/src/widgets.itcl 1.5 | many (small) changes: * gui.itcl: adding -wrap "option" to addHelp method. * guibKeywords.tcl: adding grouphelp guib keyoword for specifying a common help to a set of "grouped" variables. * guib.tcl: modifying module guib's keyword: instead of object name an object prefix is passed to routine and a unique object name is then generated and returned (i.e. #auto no more require). * help.itcl: adding "helpdoc" format for help. * making code compatible with Itcl namespace awareness (i.e. class --> itcl::class, ...) |
18:43 | kokalj |
GUI/Guib/src/store.itcl
1.1 | adding storeModuleItems public method |
18:30 | kokalj |
GUI/Guib/lib/tclIndex
1.7 GUI/Guib/lib/tclUtils.tcl 1.15 | updating custom tcl utility library (adding lineread rouutine) |
18:27 | kokalj |
dev-tools/helpdoc.d/helpdoc.tcl
1.3 dev-tools/helpdoc.d/readSchema.tcl 1.2 dev-tools/helpdoc.d/tclIndex 1.3 GUI/Guib/guib.theme 1.5 | small updates |
18:25 | kokalj |
dev-tools/Makefile
1.1 dev-tools/check_gui 1.1 dev-tools/guihelp.xsl 1.1 dev-tools/helpdoc.d/gui.tcl 1.1 dev-tools/helpdoc.d/guihelp.tcl 1.1 | Commiting the "check_gui" utility: a long-wished script that checks for the syncronization of the PWgui, which is now possible due to migration to INPUT_*.def makrup-ed files. Now, updating PWgui is almost semi-automatic. "check_gui" cross checks for new/obsolete variables between INPUT_*.def and corresponding PWgui files, and creates an appropritae help file for PWgui. |
18:21 | kokalj |
dev-tools/helpdoc
1.3 | cleanup |
18:20 | kokalj |
dev-tools/README.helpdoc
1.1 dev-tools/helpdoc.schema 1.1 | moving helpdoc.schema README.helpdoc to dev-tools/ |
18:19 | kokalj |
Doc/README.helpdoc
1.4 Doc/helpdoc.schema 1.4 | mv helpdoc.schema README.helpdoc ../dev-tools |
18:18 | kokalj |
Doc/INPUT_D3.def
1.2 Doc/INPUT_LD1.def 1.4 Doc/INPUT_PH.def 1.3 Doc/INPUT_PP.def 1.2 Doc/INPUT_PROJWFC.def 1.3 Doc/INPUT_PW.def 1.4 Doc/Makefile 1.4 | updates and typo corrections |
2008-05-07 | |||
15:34 | dalcorso |
PW/compute_becsum.f90
1.6 | Bug fix: problems with a single k point. |
15:34 | paulatto |
PW/paw_init.f90
1.24 | oops |
15:32 | paulatto |
PW/paw_init.f90
1.23 PW/paw_onecenter.f90 1.20 PW/summary.f90 1.68 | Little modification in paw_init to make it work with pwcond (thanks to ADC)
Removed unuseful summary from summary
Minor changes in paw_onecenter LP |
15:18 | umari |
CPV/cg_sub.f90
1.65 | Bug corrected. P.U. |
14:59 | dalcorso |
PW/paw_init.f90
1.22 | Small bug fix: two infomsg had too many arguments. |
11:36 | dalcorso |
atomic_doc/all-electron/reference/ar.out
1.8 atomic_doc/all-electron/reference/c_oep.out 1.5 atomic_doc/all-electron/reference/cu.out 1.8 atomic_doc/all-electron/reference/cu1.out 1.8 atomic_doc/all-electron/reference/f.out 1.8 atomic_doc/all-electron/reference/fe.out 1.7 atomic_doc/all-electron/reference/h.out 1.8 atomic_doc/all-electron/reference/he.out 1.8 atomic_doc/all-electron/reference/mg.out 1.8 atomic_doc/all-electron/reference/ne_oep.out 1.5 atomic_doc/all-electron/reference/pt.out 1.8 atomic_doc/all-electron/reference/u.out 1.8 atomic_doc/all-electron/reference/u1.out 1.8 atomic_doc/all-electron/reference/w.out 1.9 atomic_doc/pseudo-gen/si_nc_paw.in 1.4 atomic_doc/pseudo-gen/test.job 1.7 atomic_doc/pseudo-gen/reference/Al.rrkj3 1.5 atomic_doc/pseudo-gen/reference/Asrel.RRKJ3.UPF 1.5 atomic_doc/pseudo-gen/reference/OPBE.RRKJ3 1.6 atomic_doc/pseudo-gen/reference/Ptrel.RRKJ3.UPF 1.8 atomic_doc/pseudo-gen/reference/Si.recon 1.4 atomic_doc/pseudo-gen/reference/al.out 1.8 atomic_doc/pseudo-gen/reference/as.out 1.9 atomic_doc/pseudo-gen/reference/o.out 1.9 atomic_doc/pseudo-gen/reference/pt.out 1.10 atomic_doc/pseudo-gen/reference/si_nc.out 1.7 atomic_doc/pseudo-gen/reference/si_nc_paw.out 1.7 atomic_doc/pseudo-test/reference/al.out 1.7 atomic_doc/pseudo-test/reference/as.out 1.7 atomic_doc/pseudo-test/reference/ga.out 1.7 atomic_doc/pseudo-test/reference/ni.out 1.7 atomic_doc/pseudo-test/reference/o.out 1.3 atomic_doc/pseudo-test/reference/rh.out 1.7 atomic_doc/pseudo-test/reference/s.out 1.7 | Atomic examples updated. Paw example in pseudo-gen removed. |
08:36 | kokalj |
dev-tools/helpdoc.d/xml.tcl
1.3 | fixing bug for escape character attributes handling |
2008-05-06 | |||
07:44 | kokalj |
Doc/INPUT_LD1.def
1.3 Doc/Makefile 1.3 Doc/README.helpdoc 1.3 | small updates |
07:44 | kokalj |
dev-tools/helpdoc.d/xml.tcl
1.2 | improving attributes handling for escape characters |
2008-05-05 | |||
15:21 | kokalj |
dev-tools/helpdoc.d/txt_enter.tcl
1.2 dev-tools/helpdoc.d/txt_leave.tcl 1.2 | slight txt-format enhancement |
15:03 | kokalj |
GUI/PWgui/modules/atomic/atomic.tcl
1.7 | adding lsave_wfc variable |
14:49 | kokalj |
GUI/PWgui/modules/pw/pw.tcl
1.17 | typo correction |
14:45 | kokalj |
GUI/Guib/lib/tclIndex
1.6 GUI/Guib/lib/tclUtils.tcl 1.14 | updating custom tcl/tk utility library |
14:41 | kokalj |
Doc/INPUT_LD1.def
1.2 Doc/INPUT_PH.def 1.2 Doc/INPUT_PW.def 1.3 Doc/Makefile 1.2 | updating ... |
14:41 | kokalj |
Doc/helpdoc.schema
1.3 Doc/input_xx.xsl 1.2 | improving xml to html transformation |
14:32 | kokalj |
dev-tools/helpdoc.d/auxil.tcl
1.2 dev-tools/helpdoc.d/helpdoc.tcl 1.2 dev-tools/helpdoc.d/robodoc.tcl 1.1 dev-tools/helpdoc.d/txt_leave.tcl 1.1 dev-tools/helpdoc.d/xml.tcl 1.1 dev-tools/helpdoc.d/outputs.tcl 1.2 dev-tools/helpdoc.d/parseTags.tcl 1.2 dev-tools/helpdoc.d/syntax_txt.tcl 1.1 dev-tools/helpdoc.d/tclIndex 1.2 dev-tools/helpdoc.d/tree.tcl 1.1 dev-tools/helpdoc.d/txt.tcl 1.1 dev-tools/helpdoc.d/txt_enter.tcl 1.1 dev-tools/helpdoc 1.2 | updating helpdoc utility: adding the def --> plain TXT support |
2008-05-02 | |||
13:15 | giannozz |
Modules/version.f90
1.15 | Version number moved to 4.0 . "Official" release: end of next week. |
13:14 | giannozz |
atomic/make.depend
1.33 PW/make.depend 1.106 | make.depend updated |
13:04 | giannozz |
examples/autopilot-example/run_example_water
1.2 | Missing ' " ' |
11:41 | cavazzon |
PW/input.f90
1.238 | - command line flag "-ndiag" was overwritten by input parameter ortho_para, and this is not what we want |
2008-04-30 | |||
19:10 | giannozz |
CPV/fpmdpp.f90
1.21 PW/input.f90 1.237 PW/read_conf_from_file.f90 1.21 PW/setup.f90 1.138 | Restart from the first scf calculation could fail because the error code returned when the xml data file is not found was not always as expected. Explicit filename 'data-file.xml' replaced with xmlpun everywhere. |
14:02 | dalcorso |
atomic/gener_pseudo.f90
1.41 | Misleading output corrected. |
07:30 | dalcorso |
PH/dvqpsi_us.f90
1.16 | Cleanup: do not allocate unused variables. |
07:26 | dalcorso |
PWCOND/do_cond.f90
1.31 | Small bug fix: uninitialized printing variable. |
2008-04-29 | |||
16:14 | giannozz |
examples/WorkFct_example/reference/Al.bulkref.avg.out
1.2 examples/WorkFct_example/reference/Al.bulkref.in 1.2 examples/WorkFct_example/reference/Al.bulkref.out 1.2 examples/WorkFct_example/reference/Al.bulkref.pp.in 1.2 examples/WorkFct_example/reference/Al.bulkref.pp.out 1.2 examples/WorkFct_example/reference/Al100.avg.out 1.2 examples/WorkFct_example/reference/Al100.in 1.2 examples/WorkFct_example/reference/Al100.out 1.2 examples/WorkFct_example/reference/Al100.pot 1.2 examples/WorkFct_example/reference/Al100.pp.in 1.2 examples/WorkFct_example/reference/Al100.pp.out 1.2 examples/WorkFct_example/reference/Al100.wf.eps 1.2 | Example for work functon calculation updated |
13:42 | giannozz |
examples/Restart_example/run_example
1.3 examples/Restart_example/reference/sio2.cp.restart.out 1.2 examples/Restart_example/reference/sio2.cp.start.out 1.2 examples/Restart_example/reference/sio2.pw.restart.out 1.2 | Example of restart between cp and pw updated |
13:36 | dalcorso |
atomic/atomic_paw.f90
1.35 atomic/import_upf.f90 1.4 | Bug fix: after the recent commits the atomic code was unable to make the test of a paw pseudopotential. |
12:28 | degironc |
PW/report_mag.f90
1.11 | small bug fix: vaiable m1_loc used for local magnetization was incorrectly dimensioned in the case nspin=2 causing clearly wrong printout. |
12:08 | giannozz |
examples/VCSexample/reference/As.bfgs00.out
1.2 examples/VCSexample/reference/As.bfgs500.out 1.2 examples/VCSexample/reference/As.vcs00.out 1.3 examples/VCSexample/reference/As.vcs500.out 1.3 | Variable-Cell example updated |
12:01 | giannozz |
examples/GIPAW_example/reference/c.nmr.out
1.3 examples/GIPAW_example/reference/c.scf.out 1.3 examples/GIPAW_example/reference/c2h4.nmr.out 1.4 examples/GIPAW_example/reference/c2h4.scf.out 1.3 examples/GIPAW_example/reference/ch4.nmr.out 1.3 examples/GIPAW_example/reference/ch4.scf.out 1.3 examples/GIPAW_example/reference/quartz.efg.out 1.2 examples/GIPAW_example/reference/quartz.scf.out 1.2 examples/GIPAW_example/reference/si.nmr.out 1.3 examples/GIPAW_example/reference/si.scf.out 1.3 | GIPAW examples updated - untested |
11:24 | giannozz |
CPV/make.depend
1.60 Modules/make.depend 1.57 PW/make.depend 1.105 | Make.depend updated |
11:01 | giannozz |
examples/EXX_example/reference/c.pbe0.1nlcc.out-80
1.2 examples/EXX_example/reference/co.pbe0.1nlcc.out-80 1.2 examples/EXX_example/reference/n.pbe0.1nlcc.out-80 1.2 examples/EXX_example/reference/n2.pbe0.1nlcc.out-80 1.2 examples/EXX_example/reference/o.pbe0.1nlcc.out-80 1.2 examples/EXX_example/reference/o2.pbe0.1nlcc.out-80 1.2 examples/EXX_example/reference/si.PBE0_nq=1.out 1.2 examples/EXX_example/reference/si.PBE0_nq=2.out 1.2 examples/EXX_example/reference/si.PBE0_nq=4.out 1.2 | More examples updated (EXX) |
10:39 | giannozz |
examples/example01/reference/al.band.cg.out
1.19 examples/example01/reference/al.band.david.out 1.20 examples/example01/reference/al.scf.cg.out 1.18 examples/example01/reference/al.scf.david.out 1.18 examples/example01/reference/cu.band.cg.out 1.19 examples/example01/reference/cu.band.david.out 1.20 examples/example01/reference/cu.bands.out 1.8 examples/example01/reference/cu.scf.cg.out 1.17 examples/example01/reference/cu.scf.david.out 1.18 examples/example01/reference/ni.band.cg.out 1.19 examples/example01/reference/ni.band.david.out 1.20 examples/example01/reference/ni.scf.cg.out 1.17 examples/example01/reference/ni.scf.david.out 1.18 examples/example01/reference/si.band.cg.out 1.19 examples/example01/reference/si.band.david.out 1.20 examples/example01/reference/si.bands.out 1.7 examples/example01/reference/si.scf.cg.out 1.18 examples/example01/reference/si.scf.david.out 1.18 examples/example02/reference/c.phG.out 1.17 examples/example02/reference/c.scf.out 1.19 examples/example02/reference/ni.phX.out 1.18 examples/example02/reference/ni.scf.out 1.19 examples/example02/reference/si.nscfXsingle.out 1.19 examples/example02/reference/si.phG.out 1.17 examples/example02/reference/si.phX.out 1.17 examples/example02/reference/si.phXsingle.out 1.17 examples/example02/reference/si.scf.out 1.19 examples/example03/reference/al001.mm.out 1.22 examples/example03/reference/al001.rx.out 1.20 examples/example03/reference/co.rx.out 1.19 examples/example04/reference/si.md2.out 1.19 examples/example04/reference/si.md2_G3X.out 1.19 examples/example04/reference/si.md8.out 1.19 examples/example05/reference/si.band.out 1.18 examples/example05/reference/si.pp_rho.out 1.17 examples/example05/reference/si.scf.out 1.18 examples/example05/reference/sibands.ps 1.10 examples/example06/reference/alas.freq 1.17 examples/example06/reference/alas.ph.out 1.19 examples/example06/reference/alas.phdos 1.17 examples/example06/reference/alas.scf.out 1.20 examples/example06/reference/matdyn.modes 1.17 examples/example07/reference/al.elph.out 1.18 examples/example07/reference/al.scf.fit.out 1.8 examples/example07/reference/al.scf.out 1.18 examples/example07/reference/lambda 1.8 examples/example08/reference/ni.dos.out 1.19 examples/example08/reference/ni.fs_NSP.bxsf 1.2 examples/example08/reference/ni.fs_up.bxsf 1.2 examples/example08/reference/ni.pdos.out 1.17 examples/example08/reference/ni.scf.out 1.19 examples/example09/reference/ch4.nm.out 1.6 examples/example09/reference/ch4.scf.out 1.6 examples/example09/reference/dynmat.out 1.8 examples/example09/reference/sih4.dyn.out 1.12 examples/example09/reference/sih4.nm.out 1.14 examples/example09/reference/sih4.scf.out 1.16 examples/example10/reference/BP.out 1.18 examples/example10/reference/chg.out 1.18 examples/example11/reference/O.out 1.20 examples/example11/reference/O_gamma.out 1.17 examples/example11/reference/al.out 1.19 examples/example12/reference/AlwireAl.cond.out 1.15 examples/example12/reference/AlwireH.cond.out 1.16 examples/example12/reference/AlwireH.scf.out 1.19 examples/example12/reference/al.cond.out 1.15 examples/example12/reference/al.scf.out 1.19 examples/example12/reference/alwire.cond.out 1.15 examples/example12/reference/alwire.scf.out 1.19 examples/example12/reference/alwire1.scf.out 1.15 examples/example12/reference/bands.al.im 1.15 examples/example12/reference/bands.alwire.im 1.15 examples/example12/reference/bands.ni_down.im 1.15 examples/example12/reference/ni.cond.out 1.15 examples/example12/reference/ni.scf.out 1.19 examples/example12/reference/trans.alwireh 1.10 examples/example13/reference/cu.band.out 1.21 examples/example13/reference/cu.cg.out 1.21 examples/example13/reference/cu.scf.out 1.20 examples/example13/reference/fe.angl.out 1.21 examples/example13/reference/fe.band.out 1.21 examples/example13/reference/fe.pen.out 1.22 examples/example13/reference/fe.scf.out 1.21 examples/example13/reference/fe.total.out 1.18 examples/example13/reference/ni.band.out 1.21 examples/example13/reference/ni.scf.out 1.21 examples/example13/reference/o2.relax.out 1.22 examples/example14/reference/si.anh_G 1.15 examples/example14/reference/si.anh_X 1.15 examples/example14/reference/si.d3G.out 1.16 examples/example14/reference/si.d3X.out 1.16 examples/example14/reference/si.nscf.out 1.16 examples/example14/reference/si.phG.out 1.14 examples/example14/reference/si.phX.out 1.14 examples/example14/reference/si.scf.out 1.16 examples/example15/reference/alas.dynG 1.12 examples/example15/reference/alas.ph.out 1.10 examples/example15/reference/alas.scf.out 1.17 examples/example16/reference/AlAs110.pp_stm+.out 1.16 examples/example16/reference/AlAs110.pp_stm-.out 1.16 examples/example16/reference/AlAs110re.nonscf.out 1.18 examples/example16/reference/AlAs110re.scf.out 1.19 examples/example17/reference/H2+H-cp.axsf 1.5 examples/example17/reference/H2+H-cp.dat 1.5 examples/example17/reference/H2+H-cp.int 1.5 examples/example17/reference/H2+H-cp.out 1.7 examples/example17/reference/H2+H-cp.path 1.7 examples/example17/reference/H2+H-cp.xyz 1.5 examples/example17/reference/H2+H.axsf 1.20 examples/example17/reference/H2+H.dat 1.21 examples/example17/reference/H2+H.int 1.20 examples/example17/reference/H2+H.out 1.23 examples/example17/reference/H2+H.path 1.19 examples/example17/reference/H2+H.xyz 1.20 examples/example17/reference/asymmetric_H2+H.axsf 1.18 examples/example17/reference/asymmetric_H2+H.dat 1.19 examples/example17/reference/asymmetric_H2+H.int 1.19 examples/example17/reference/asymmetric_H2+H.out 1.23 examples/example17/reference/asymmetric_H2+H.path 1.19 examples/example17/reference/asymmetric_H2+H.xyz 1.18 examples/example17/reference/symmetric_H2+H.axsf 1.17 examples/example17/reference/symmetric_H2+H.dat 1.18 examples/example17/reference/symmetric_H2+H.int 1.18 examples/example17/reference/symmetric_H2+H.out 1.23 examples/example17/reference/symmetric_H2+H.path 1.19 examples/example17/reference/symmetric_H2+H.xyz 1.17 examples/example18/reference/sio2.cp.restart.out 1.12 examples/example18/reference/sio2.cp.start.out 1.14 examples/example18/reference/sio2.vc-cp.out 1.15 examples/example18/reference/sio2.vc-cp.restart.out 1.15 examples/example19/reference/h2o-mol1.out 1.25 examples/example19/reference/h2o-mol2.out 1.26 examples/example19/reference/h2o-mol3.out 1.26 examples/example20/reference/nh3.out 1.22 examples/example21/reference/h2o-32.out 1.16 examples/example21/reference/h2o-64.out 1.15 examples/example22/reference/pt.bands.out 1.6 examples/example22/reference/pt.cond.out 1.13 examples/example22/reference/pt.cond_t.out 1.7 examples/example22/reference/pt.nscf.out 1.20 examples/example22/reference/pt.nscf_ph.out 1.4 examples/example22/reference/pt.ph.out 1.4 examples/example22/reference/pt.phX.out 1.4 examples/example22/reference/pt.scf.out 1.20 examples/example22/reference/pt.scf_ph.out 1.4 examples/example22/reference/pt.tet.out 1.15 examples/example22/reference/pt4.out 1.7 examples/example23/reference/h2o.efield.out 1.23 examples/example23/reference/h2o.wannier.out 1.21 examples/example24/reference/ni.nscf.out 1.3 examples/example24/reference/ni.phG.out 1.3 examples/example24/reference/ni.phX.out 1.3 examples/example24/reference/ni.scf.out 1.3 examples/example24/reference/ni_so.nscf.out 1.3 examples/example24/reference/ni_so.phG.out 1.3 examples/example24/reference/ni_so.phX.out 1.3 examples/example24/reference/ni_so.scf.out 1.3 examples/example24/reference/pt.nscf.out 1.3 examples/example24/reference/pt.phG.out 1.3 examples/example24/reference/pt.phX.out 1.3 examples/example24/reference/pt.scf.out 1.3 examples/example25/reference/feo_LDA.out 1.17 examples/example25/reference/feo_LDA_again.out 1.17 examples/example25/reference/feo_standard.out 1.17 examples/example25/reference/feo_user_ns.out 1.17 examples/example25/reference/feo_wannier.out 1.17 examples/example25/reference/pmw.out 1.15 examples/example27/reference/c4h6.cp.metaGGA.out 1.11 examples/example27/reference/c4h6.pw.metaGGA.out 1.3 examples/example28/reference/metadyn-cp-T=300K.axsf 1.3 examples/example28/reference/metadyn-cp-T=300K.metadyn 1.3 examples/example28/reference/metadyn-cp-T=300K.out 1.7 examples/example28/reference/metadyn-cp.axsf 1.10 examples/example28/reference/metadyn-cp.metadyn 1.13 examples/example28/reference/metadyn-cp.out 1.18 examples/example28/reference/metadyn-pw.axsf 1.12 examples/example28/reference/metadyn-pw.metadyn 1.10 examples/example28/reference/metadyn-pw.out 1.14 examples/example29/reference/si2.ensemble-dyn.out 1.10 examples/example30/reference/mgo.cp.cg.efield.out 1.9 examples/example30/reference/mgo.cp.cg.out 1.9 examples/example30/reference/mgo.cp.damp.efield.out 1.9 examples/example31/reference/si.scf.efield.out 1.7 examples/example31/reference/si.scf.efield2.out 1.7 examples/example31/reference/si.scf.out 1.7 examples/example33/reference/ch4.fpol.in 1.3 examples/example33/reference/ch4.fpol.out 1.7 examples/example33/reference/ch4.scf.in 1.3 examples/example33/reference/ch4.scf.out 1.6 examples/example34/reference/ch4.scf.in 1.3 examples/example34/reference/ch4.scf.out 1.6 examples/example34/reference/ch4.vdw.in 1.3 examples/example34/reference/ch4.vdw.out 1.6 examples/example35/reference/c.phG.out 1.2 examples/example35/reference/c.scf.out 1.2 examples/example35/reference/si.phG.out 1.2 examples/example35/reference/si.scf.out 1.2 | Examples updated (but not verified) |
2008-04-28 | |||
13:19 | giannozz |
PW/electrons.f90
1.184 | Previous fix wasn't sufficient |
13:13 | giannozz |
examples/EXX_example/run_example
1.2 | misspell |
13:13 | giannozz |
PW/electrons.f90
1.183 | EXX: uninitialized variables |
2008-04-27 | |||
08:56 | cavazzon |
Modules/atom.f90
1.14 Modules/pseudo_types.f90 1.40 Modules/read_upf_v1.f90 1.4 Modules/read_upf_v2.f90 1.10 Modules/upf.f90 1.7 PW/read_pseudo.f90 1.33 atomic/export_upf.f90 1.7 atomic/import_upf.f90 1.3 atomic/ld1_readin.f90 1.76 atomic/paw_type.f90 1.2 CPV/cplib.f90 1.175 CPV/cprsub.f90 1.103 CPV/nlcc.f90 1.25 CPV/pseudopot_sub.f90 1.14 CPV/qqberry.f90 1.26 CPV/read_pseudo.f90 1.75 upftools/read_upf_tofile.f90 1.4 | - pseudo_type/grid nullification still was giving problem (gfortran). - Logic now changed, variables are nullified as soon as they are instantiated. radial_grid rgrid made allocatable - all tests passed with ifort. xlf, pgi, gfortran will follow |
2008-04-26 | |||
09:01 | dalcorso |
Modules/read_namelists.f90
1.168 | Small bug fix: added missing broadcast. |
2008-04-24 | |||
15:26 | paulatto |
Modules/pseudo_types.f90
1.39 Modules/radial_grids.f90 1.11 Modules/read_upf_v2.f90 1.9 Modules/upf.f90 1.6 Modules/write_upf_v2.f90 1.8 atomic/ascheqps.f90 1.23 atomic/atomic_paw.f90 1.34 atomic/export_upf.f90 1.6 atomic/gener_pseudo.f90 1.40 atomic/ld1_writeout.f90 1.24 atomic/make.depend 1.32 atomic/normalize.f90 1.12 atomic/partial_wave_expansion.f90 1.5 | nullify_pseudo_upf: modified according to advice from Nathalie, plus added a few missing "nullify"
fixed a few overflows in atomic (atomic/atomic_paw.f90, atomic/partial_wave_expansion.f90)
fixed a few wrong format specifiers (Modules/write_upf_v2.f90)
try to make error messages from self-consistency in atomic easier to interpret and fix
(atomic/ascheqps.f90)
added a mechanism to save the configuration used to generate it in the INFO section of
a pseudopotential. LP |
13:07 | paulatto |
atomic_doc/paw_library/README
1.1 atomic_doc/paw_library/clean 1.1 atomic_doc/paw_library/plot_dlog 1.1 atomic_doc/paw_library/test 1.1 atomic_doc/paw_library/input/Be.in 1.1 atomic_doc/paw_library/input/C.in 1.1 atomic_doc/paw_library/input/Cl.in 1.1 atomic_doc/paw_library/input/Cu.in 1.1 atomic_doc/paw_library/input/F.in 1.1 atomic_doc/paw_library/input/Fe.in 1.1 atomic_doc/paw_library/input/Ge.in 1.1 atomic_doc/paw_library/input/H.in 1.1 atomic_doc/paw_library/input/Li-1s.in 1.1 atomic_doc/paw_library/input/Li.in 1.1 atomic_doc/paw_library/input/N.in 1.1 atomic_doc/paw_library/input/Na-2s2p.in 1.1 atomic_doc/paw_library/input/O-lda.in 1.1 atomic_doc/paw_library/input/O.in 1.1 atomic_doc/paw_library/input/P.in 1.1 atomic_doc/paw_library/input/Pd.in 1.1 atomic_doc/paw_library/input/S.in 1.1 atomic_doc/paw_library/input/Si.in 1.1 atomic_doc/paw_library/oxygen/gen.in 1.1 atomic_doc/paw_library/oxygen/spin.in 1.1 atomic_doc/paw_library/oxygen/test.in 1.1 atomic_doc/paw_library/reference/Be-dlog.ps 1.1 atomic_doc/paw_library/reference/Be.out 1.1 atomic_doc/paw_library/reference/C-dlog.ps 1.1 atomic_doc/paw_library/reference/C.out 1.1 atomic_doc/paw_library/reference/Cl-dlog.ps 1.1 atomic_doc/paw_library/reference/Cl.out 1.1 atomic_doc/paw_library/reference/Cu-dlog.ps 1.1 atomic_doc/paw_library/reference/Cu.out 1.1 atomic_doc/paw_library/reference/F-dlog.ps 1.1 atomic_doc/paw_library/reference/F.out 1.1 atomic_doc/paw_library/reference/Fe-dlog.ps 1.1 atomic_doc/paw_library/reference/Fe.out 1.1 atomic_doc/paw_library/reference/Ge-dlog.ps 1.1 atomic_doc/paw_library/reference/Ge.out 1.1 atomic_doc/paw_library/reference/H-dlog.ps 1.1 atomic_doc/paw_library/reference/H.out 1.1 atomic_doc/paw_library/reference/Li-1s-dlog.ps 1.1 atomic_doc/paw_library/reference/Li-1s.out 1.1 atomic_doc/paw_library/reference/Li-dlog.ps 1.1 atomic_doc/paw_library/reference/Li.out 1.1 atomic_doc/paw_library/reference/N-dlog.ps 1.1 atomic_doc/paw_library/reference/N.out 1.1 atomic_doc/paw_library/reference/Na-2s2p-dlog.ps 1.1 atomic_doc/paw_library/reference/Na-2s2p.out 1.1 atomic_doc/paw_library/reference/O-dlog.ps 1.1 atomic_doc/paw_library/reference/O-lda-dlog.ps 1.1 atomic_doc/paw_library/reference/O-lda.out 1.1 atomic_doc/paw_library/reference/O.out 1.1 atomic_doc/paw_library/reference/P-dlog.ps 1.1 atomic_doc/paw_library/reference/P.out 1.1 atomic_doc/paw_library/reference/Pd-dlog.ps 1.1 atomic_doc/paw_library/reference/Pd.out 1.1 atomic_doc/paw_library/reference/S-dlog.ps 1.1 atomic_doc/paw_library/reference/S.out 1.1 atomic_doc/paw_library/reference/Si-dlog.ps 1.1 atomic_doc/paw_library/reference/Si.out 1.1 | Added a few example for PAW pseudopotential generation; a few examples are ported from paw-gen-test (which I will remove later), and have been prepared bu ADC and Guido Fratesi, some other are new. |
2008-04-23 | |||
20:37 | giannozz |
PW/move_ions.f90
1.71 | More NEC fixes from Nathalie: one variable was too long |
20:35 | giannozz |
configure
1.165 configure.ac 1.148 install/configure 1.165 install/configure.ac 1.148 | configure updated with small changes for NEC (courtesy of Nathalie Vast) |
15:58 | giannozz |
PW/read_pseudo.f90
1.32 | Yesterday's commit reverted: apparently the nullification of the upf pointer is required, because the pointer is later deallocated before being re-nullified and re-allocated N more times. I think we should simplify this, but ,aybe not now |
2008-04-22 | |||
21:00 | giannozz |
Modules/upf.f90
1.5 PW/read_pseudo.f90 1.31 | Minor cleanup: some operations are alredy performed inside read_upf |
16:01 | cavazzon |
PP/projwfc.f90
1.75 | - eliminating the limitation on the number of atoms (it was 1000) |
2008-04-21 | |||
15:58 | cavazzon |
PP/projwfc.f90
1.74 | - cleanup of some debugging logs |
14:25 | giannozz |
GIPAW/make.depend
1.20 PH/make.depend 1.40 PP/make.depend 1.33 PW/pwscf.f90 1.50 | Initial message made more explicit (after a suggestion by Guido F.). make.depend updated |
2008-04-20 | |||
21:27 | cavazzon |
PP/projwfc.f90
1.73 | - added a distributed memory version of projwfc (like cegterg, regterg), this sub. should allow computation of projections for very very large systems, thousands of atoms and bands. Not deeply teste |
21:23 | cavazzon |
PW/add_bfield.f90
1.12 PW/addusforce.f90 1.26 PW/atomic_rho.f90 1.28 PW/becmod.f90 1.11 PW/bp_c_phase.f90 1.43 PW/c_phase_field.f90 1.21 PW/ccgdiagg.f90 1.24 PW/cegterg.f90 1.44 PW/dndepsilon.f90 1.28 PW/dprojdepsilon.f90 1.23 PW/dprojdtau.f90 1.21 PW/ewald.f90 1.12 PW/ewald_dipole.f90 1.9 PW/exx.f90 1.30 PW/force_cc.f90 1.25 PW/force_corr.f90 1.21 PW/force_ew.f90 1.12 PW/force_hub.f90 1.32 PW/force_lc.f90 1.9 PW/force_us.f90 1.30 PW/forces_bp_efield.f90 1.2 PW/get_locals.f90 1.8 PW/h_epsi_her_apply.f90 1.9 PW/h_epsi_her_set.f90 1.16 PW/init_at_1.f90 1.13 PW/init_us_1.f90 1.58 PW/make.depend 1.104 PW/makov_payne.f90 1.7 PW/mix_rho.f90 1.83 PW/new_ns.f90 1.31 PW/newd.f90 1.43 PW/orthoatwfc.f90 1.30 PW/para.f90 1.36 PW/potinit.f90 1.60 PW/rcgdiagg.f90 1.8 PW/realus.f90 1.28 PW/regterg.f90 1.27 PW/rotate_wfc_gamma.f90 1.10 PW/rotate_wfc_k.f90 1.4 PW/scf_mod.f90 1.21 PW/set_rhoc.f90 1.30 PW/setlocal.f90 1.20 PW/stres_cc.f90 1.24 PW/stres_ewa.f90 1.11 PW/stres_gradcorr.f90 1.14 PW/stres_har.f90 1.16 PW/stres_loc.f90 1.28 PW/v_of_rho.f90 1.38 PW/vhpsi.f90 1.18 PW/vhpsi_nc.f90 1.7 | - reduce replaced by mp_sum - sub. reduce, removed from para! |
2008-04-19 | |||
16:28 | cavazzon |
PP/compute_sigma_avg.f90
1.8 PP/epsilon.f90 1.14 PP/projwfc.f90 1.72 PP/sym_band.f90 1.15 PP/write_p_avg.f90 1.6 | - reduce replaced by mp_sum |
10:14 | cavazzon |
PH/dhdrhopsi.f90
1.11 PH/drho.f90 1.20 PH/drhodvloc.f90 1.11 PH/drhodvnl.f90 1.13 PH/dvanqq.f90 1.24 PH/dvpsi_e.f90 1.28 PH/dvpsi_e2.f90 1.9 PH/dynmat_us.f90 1.22 PH/dynmatcc.f90 1.16 PH/ef_shift.f90 1.16 PH/el_opt.f90 1.11 PH/elphon.f90 1.34 PH/gmressolve_all.f90 1.3 PH/incdrhous.f90 1.12 PH/incdrhous_nc.f90 1.2 PH/newdq.f90 1.17 PH/pcgreen.f90 1.7 PH/print_clock_ph.f90 1.12 PH/raman_mat.f90 1.8 PH/solve_e.f90 1.57 PH/solve_e2.f90 1.20 PH/solve_e_fpol.f90 1.11 PH/solve_linter.f90 1.64 PH/zstar_eu_us.f90 1.18 | - reduce replaced with mp_sum |
10:12 | cavazzon |
Modules/mp.f90
1.40 Modules/mp_base.f90 1.5 | - new interfaces required to replace reduce with mp_sum - renumbering of communication error codes |
2008-04-18 | |||
17:05 | cavazzon |
PH/add_zstar_ue_us.f90
1.13 PH/addnlcc.f90 1.17 PH/cch_psi_all.f90 1.3 PH/cgsolve_all.f90 1.14 PH/ch_psi_all.f90 1.11 PH/compute_nldyn.f90 1.12 PH/d2ionq.f90 1.10 | - reduce replaced by mp_sum |
16:53 | cavazzon |
GIPAW/cgsolve_all.f90
1.2 GIPAW/ch_psi_all.f90 1.7 GIPAW/compute_sigma.f90 1.11 GIPAW/efg.f90 1.14 GIPAW/greenfunction.f90 1.9 GIPAW/init_gipaw_1.f90 1.4 GIPAW/suscept_crystal.f90 1.21 | - reduce replaced with mp_sum |
12:36 | paulatto |
atomic/compute_chi.f90
1.22 | bugfix, as radial grids are now only allocated up to mesh. |
12:29 | giannozz |
CPV/cp_restart.f90
1.89 D3/make.depend 1.20 Gamma/make.depend 1.18 Modules/xml_io_base.f90 1.67 PP/make.depend 1.32 PP/qexml.f90 1.11 PW/pw_restart.f90 1.97 PWCOND/make.depend 1.18 VdW/make.depend 1.14 atomic/make.depend 1.31 | Minor changes tothe qexml file format, by AF: in particular, added the flag reporting whether only half G-vector sphere is present (not actually used in q-e but it may be useful for other codes). make.depend updated |
11:03 | cavazzon |
PW/cegterg.f90
1.43 PW/regterg.f90 1.26 | - fix for half bug, array sections |
2008-04-17 | |||
21:50 | cavazzon |
CPV/nl_base.f90
1.26 CPV/restart_sub.f90 1.68 | - Bug fix, restart a SIC calculation with force pairing |
2008-04-16 | |||
13:51 | cavazzon |
Modules/read_cards.f90
1.89 | - added a check in read_card so that if a specie is given and no atom of this specie is entered in ATOMIC_POSITIONS the code stops. This is to avoid that the code stops later with messages unrelated to the real problem. |
13:33 | paulatto |
Modules/read_upf_v2.f90
1.8 | bugfix, thanks to GS LP |
12:45 | cavazzon |
PP/qexml.f90
1.10 | - xml fix, wrong tag. Thanks to Axel |
12:40 | cavazzon |
CPV/pseudopot_sub.f90
1.13 | - Bug fix, pseudopot interpolation table. Thanks to Axel and Andrea Ferretti |
12:35 | cavazzon |
CPV/cp_restart.f90
1.88 | - xml fix, wrong tag name |
10:12 | paulatto |
Modules/pseudo_types.f90
1.38 Modules/read_upf_v2.f90 1.7 Modules/upf.f90 1.4 Modules/write_upf_v2.f90 1.7 atomic/ascheqps_drv.f90 1.6 atomic/export_upf.f90 1.5 atomic/import_upf.f90 1.2 atomic/ld1_readin.f90 1.75 atomic/ld1inc.f90 1.42 atomic/normalize.f90 1.11 atomic/start_potps.f90 1.13 atomic_doc/INPUT_LD1 1.46 pseudo/Cu.pbe-paw_kj.UPF 1.6 pseudo/Ge.pbe-paw_kj.UPF 1.6 pseudo/H.pbe-paw_kj.UPF 1.6 pseudo/O.lda-paw_kj.UPF 1.6 pseudo/O.pbe-paw_kj.UPF 1.6 | On popular request: added the possibility to save all-electron and pseudo wavefunctions in the UPF (only v2) file. Pseudopotential and documentation changed accordingly. LP |
10:08 | paulatto |
tests/paw-atom.ref
1.6 tests/paw-atom_l=2.ref 1.6 tests/paw-atom_lda.ref 1.6 tests/paw-atom_spin.ref 1.6 tests/paw-bfgs.in 1.3 tests/paw-bfgs.ref 1.6 tests/paw-vcbfgs.in 1.3 tests/paw-vcbfgs.ref 1.6 | PAW tests update and speed-up LP |
08:31 | paulatto |
examples/example05/run_example
1.6 | Let's use calculation='bands instead of 'nscf', at least in the example on band calculation. |
07:55 | giannozz |
PP/qexml.f90
1.9 | Updated to the new file format (Andrea F.) |
07:50 | giannozz |
CPV/cprsub.f90
1.102 CPV/fpmdpp.f90 1.20 | Format + stack fixes from Axel |
2008-04-15 | |||
20:28 | giannozz |
CPV/cprstart.f90
1.48 | Added call to subroutine increasing stack size, as suggested by Axel |
13:45 | paulatto |
atomic/atomic_paw.f90
1.33 | bugfixes LP |
11:30 | giannozz |
Modules/dspev_drv.f90
1.5 | Fix for BlueGene/P, this time for good: different processors may yield different results on the same calculations performed on the same data, believe it or not. The results from one processor are broadcast to all others in a safe way (the previous fix failed in some cases) |
11:16 | cavazzon |
PP/pw_export.f90
1.25 | - changes suggested by Andrea Ferretti |
2008-04-14 | |||
12:27 | cavazzon |
Modules/pseudo_types.f90
1.37 | - bug fix, a type component was not nullified |
2008-04-13 | |||
18:37 | cavazzon |
CPV/ortho_base.f90
1.44 | - parallel diagonalization performance is not tested when the number of ortho processors is given in the command line |
18:31 | cavazzon |
D3/ch_psi_all2.f90
1.9 D3/d0rhod2v.f90 1.19 D3/d3_exc.f90 1.18 D3/d3vrho.f90 1.19 D3/dpsidpsidv.f90 1.11 D3/dpsidvdpsi.f90 1.12 D3/dqrhod2v.f90 1.18 D3/dvdpsi.f90 1.12 D3/gen_dpdvp.f90 1.11 D3/set_efsh.f90 1.13 D3/solve_linter_d3.f90 1.17 | - reduce replaced by mp_sum |
14:35 | giannozz |
atomic/Makefile
1.62 atomic/gener_pseudo.f90 1.39 atomic/make.depend 1.30 | Minor compilation problems: 1) do loops with real bounds are dangerous and some compilers complain 2) optimize_ohi.o non existent |
14:29 | cavazzon |
PW/update_pot.f90
1.62 | - ZGESVD workspace computed by calling ZGESVD itself, this solve a problem (bug?) with the ACML library |
2008-04-12 | |||
17:27 | cavazzon |
PP/pw2wannier90.f90
1.38 | - reduce replaced with mp_sum |
16:21 | cavazzon |
PP/do_shift_ew.f90
1.5 PP/local_dos.f90 1.35 PP/pw2wannier90.f90 1.37 | - reduce substituted by mp_sum |
16:12 | cavazzon |
PP/add_shift_cc.f90
1.15 PP/add_shift_lc.f90 1.4 PP/addusdens1d.f90 1.17 PP/cgracsc.f90 1.10 PP/chdens.f90 1.61 | - reduce substituted by mp_sum |
16:09 | cavazzon |
VdW/cegterg.f90
1.4 VdW/ch_psi_all.f90 1.5 VdW/check_v_eff.f90 1.11 VdW/dvpsi_e.f90 1.8 VdW/eff_pot.f90 1.7 VdW/solve_e.f90 1.14 | - reduce substituted by mp_sum |
16:05 | cavazzon |
Gamma/d2ion.f90
1.13 Gamma/dielec.f90 1.11 Gamma/drhodv.f90 1.8 Gamma/dynmatcc.f90 1.24 Gamma/pw_dot.f90 1.9 Gamma/rhod2vkb.f90 1.20 PWCOND/rotproc.f90 1.11 | - reduce substituted by mp_sum |
13:38 | cavazzon |
Modules/dspev_drv.f90
1.4 | - workaround for IBM BlueGene numerical weirdness, to be tested, still in progress! |
13:35 | cavazzon |
CPV/input.f90
1.149 | - command line parameter northo takes priority over ortho_para input value |
2008-04-11 | |||
12:32 | paulatto |
Modules/read_upf_v1.f90
1.3 Modules/read_upf_v2.f90 1.6 Modules/upf.f90 1.3 Modules/write_upf_v2.f90 1.6 PW/make.depend 1.103 pseudo/Cu.pbe-paw_kj.UPF 1.5 pseudo/Ge.pbe-paw_kj.UPF 1.5 pseudo/H.pbe-paw_kj.UPF 1.5 pseudo/O.lda-paw_kj.UPF 1.5 pseudo/O.pbe-paw_kj.UPF 1.5 tests/paw-atom.ref 1.5 tests/paw-atom_l=2.ref 1.5 tests/paw-atom_lda.ref 1.5 tests/paw-atom_spin.ref 1.5 tests/paw-bfgs.ref 1.5 tests/paw-vcbfgs.ref 1.5 | Bugfixes, Oxygen PAW pseudopotential replaced with more usable ones. |
2008-04-10 | |||
10:22 | cavazzon |
configure.ac
1.147 install/configure.ac 1.147 | - more configurations for MareNostrum |
2008-04-09 | |||
23:39 | kkudin |
CPV/cp_autopilot.f90
1.3 CPV/cpr.f90 1.181 CPV/main.f90 1.58 Modules/input_parameters.f90 1.156 Modules/ions_nose.f90 1.16 Modules/read_namelists.f90 1.167 CPV/input.f90 1.148 Doc/INPUT_CP 1.70 | Added more functionality to the Nose-Hoover thermostats. Now one can have thermostats for only desired parts of the system. In addition, it is possible to scale thermostats' target energies for the case when some degrees of freedom were removed. |
14:51 | paulatto |
Modules/make.depend
1.56 Modules/pseudo_types.f90 1.36 Modules/read_upf_v2.f90 1.5 Modules/write_upf_v2.f90 1.5 PW/electrons.f90 1.182 atomic/Makefile 1.61 atomic/export_upf.f90 1.4 pseudo/Cu.pbe-paw_kj.UPF 1.4 pseudo/Ge.pbe-paw_kj.UPF 1.4 pseudo/H.pbe-paw_kj.UPF 1.4 pseudo/O.lda-paw_kj.UPF 1.4 pseudo/O.pbe-paw_kj.UPF 1.4 tests/paw-atom.ref 1.4 tests/paw-atom_l=2.ref 1.4 tests/paw-atom_lda.ref 1.4 tests/paw-atom_spin.ref 1.4 tests/paw-bfgs.ref 1.4 tests/paw-vcbfgs.ref 1.4 | Some more bugfixes and updates in UPF file formats, now it should be almost finished. |
14:50 | paulatto |
iotk/src/iotk_attr+CHARACTER1_0.f90
1.9 iotk/src/iotk_attr+COMPLEX1_0.f90 1.11 iotk/src/iotk_attr+COMPLEX1_3.f90 1.9 iotk/src/iotk_attr+COMPLEX1_6.f90 1.4 iotk/src/iotk_attr+COMPLEX2_0.f90 1.11 iotk/src/iotk_attr+COMPLEX2_3.f90 1.9 iotk/src/iotk_attr+COMPLEX2_6.f90 1.4 iotk/src/iotk_attr+COMPLEX3_0.f90 1.5 iotk/src/iotk_attr+COMPLEX3_3.f90 1.4 iotk/src/iotk_attr+COMPLEX3_6.f90 1.4 iotk/src/iotk_attr+COMPLEX4_0.f90 1.5 iotk/src/iotk_attr+COMPLEX4_3.f90 1.4 iotk/src/iotk_attr+COMPLEX4_6.f90 1.4 iotk/src/iotk_attr+INTEGER1_0.f90 1.10 iotk/src/iotk_attr+INTEGER1_3.f90 1.9 iotk/src/iotk_attr+INTEGER1_6.f90 1.4 iotk/src/iotk_attr+INTEGER2_0.f90 1.10 iotk/src/iotk_attr+INTEGER2_3.f90 1.9 iotk/src/iotk_attr+INTEGER2_6.f90 1.4 iotk/src/iotk_attr+INTEGER3_0.f90 1.5 iotk/src/iotk_attr+INTEGER3_3.f90 1.4 iotk/src/iotk_attr+INTEGER3_6.f90 1.4 iotk/src/iotk_attr+INTEGER4_0.f90 1.5 iotk/src/iotk_attr+INTEGER4_3.f90 1.4 iotk/src/iotk_attr+INTEGER4_6.f90 1.4 iotk/src/iotk_attr+LOGICAL1_0.f90 1.10 iotk/src/iotk_attr+LOGICAL1_3.f90 1.9 iotk/src/iotk_attr+LOGICAL1_6.f90 1.4 iotk/src/iotk_attr+LOGICAL2_0.f90 1.10 iotk/src/iotk_attr+LOGICAL2_3.f90 1.9 iotk/src/iotk_attr+LOGICAL2_6.f90 1.4 iotk/src/iotk_attr+LOGICAL3_0.f90 1.5 iotk/src/iotk_attr+LOGICAL3_3.f90 1.4 iotk/src/iotk_attr+LOGICAL3_6.f90 1.4 iotk/src/iotk_attr+LOGICAL4_0.f90 1.5 iotk/src/iotk_attr+LOGICAL4_3.f90 1.4 iotk/src/iotk_attr+LOGICAL4_6.f90 1.4 iotk/src/iotk_attr+REAL1_0.f90 1.10 iotk/src/iotk_attr+REAL1_3.f90 1.9 iotk/src/iotk_attr+REAL1_6.f90 1.4 iotk/src/iotk_attr+REAL2_0.f90 1.10 iotk/src/iotk_attr+REAL2_3.f90 1.9 iotk/src/iotk_attr+REAL2_6.f90 1.4 iotk/src/iotk_attr+REAL3_0.f90 1.5 iotk/src/iotk_attr+REAL3_3.f90 1.4 iotk/src/iotk_attr+REAL3_6.f90 1.4 iotk/src/iotk_attr+REAL4_0.f90 1.5 iotk/src/iotk_attr+REAL4_3.f90 1.4 iotk/src/iotk_attr+REAL4_6.f90 1.4 iotk/src/iotk_attr.spp 1.6 iotk/src/iotk_attr_interf.f90 1.3 iotk/src/iotk_attr_interf.spp 1.3 iotk/src/iotk_write.f90 1.7 iotk/src/iotk_write.spp 1.5 | Added an optional argument to iotk_write_attr: logical :: newline, if present and set to .true. will insert a newline before the attribute the newline will then be parsed in iotk_write_tag to produe a nicely formatted output. See the beginning of pseudo/O.pbe-paw_kj.UPF for an example. No changes are necessary in input. Should not be used for binary files. |
09:53 | cavazzon |
configure.ac
1.146 install/configure.ac 1.146 | - added architecture "ppc64-mn" for MareNostrum BSC machine, which is the only machine around with this configuration |
2008-04-08 | |||
15:43 | giannozz |
Doc/INPUT_CP
1.69 Doc/INPUT_PW.def 1.2 | ortho_para marked as obsolescent |
10:53 | giannozz |
make.sys.in
1.40 install/make.sys.in 1.40 CPV/cp_restart.f90 1.87 Doc/BUGS 1.35 Doc/INPUT.HOWTO 1.3 Modules/xml_io_base.f90 1.66 PW/pw_restart.f90 1.96 install/Make.bluegeneL 1.2 install/Make.bluegeneP 1.2 | CP/PP interface fixed for the case of spin-polarized calculations with a different number of spin-up and spin down states, plus other minor problems (courtesy of Anfdrea Ferretti). Minor updates to make.sys and to samples. Removed obsolete file INPUT.HOWTO: not sure how obsolete it was, but in any event that information should be put on the wiki |
2008-04-06 | |||
20:37 | giannozz |
GIPAW/compute_sigma.f90
1.10 | xlf doesn't like the second comma in "write (unit, format), arguments" |
19:21 | cavazzon |
PW/startup.f90
1.41 CPV/cprstart.f90 1.47 | - processors of the ortho group now can be defined from command line (as for image pool and task_group) |
19:19 | cavazzon |
Modules/mp_global.f90
1.28 | - changes needed for command line definition of ortho processors |
19:17 | cavazzon |
flib/inpfile.f90
1.10 | - added subroutine to read -northo XX or -ndiag XX command line parameter used to instruct the code to use XX processors in parallel diagonalization (pw) or parallel orthogonalization (cp). Input parameter ortho_para with the same meaning is to be considered obsolete, and is going to disappear |
19:12 | cavazzon |
PW/input.f90
1.236 | - Bug Fix for parallel build, recently introduced ATTENTION ATTENTION ATTENTION When you are inside an IONODE section please check that all subroutines you call do not contains communications!! |
18:30 | cavazzon |
PW/read_pseudo.f90
1.30 | - pointer need to be nullified, otherwise their status is undetermined |
14:50 | giannozz |
Modules/read_upf_v2.f90
1.4 | Apparently there are compilers that accept the syntax a**-1, a**-2, a**-3, but this is not standard as far as I know! |
2008-04-04 | |||
16:22 | paulatto |
atomic/Makefile
1.60 atomic/make.depend 1.29 | Removed missing object compute_chi_num |
14:34 | giannozz |
CPV/cp_restart.f90
1.86 CPV/make.depend 1.59 Modules/io_files.f90 1.37 Modules/make.depend 1.55 Modules/parser.f90 1.25 Modules/xml_io_base.f90 1.65 PW/input.f90 1.235 PW/make.depend 1.102 PW/pw_restart.f90 1.95 PW/read_file.f90 1.70 PH/make.depend 1.39 atomic/make.depend 1.28 | Changes by Andrea Ferretti to make the qexml format more rational: version number added to the file, so that we have a way to deal with incompatible changes in the future; miscellaneous tags put into a CONTROL files; field IONS made uniform with the rest of the file; rationalization of the names of tag STARTING_MAG (now MAGNETIZATION_INIT), uniform tag structure (as for IONS above). Some of these changes are incompatible with the previous format, but it will still possible to read files from previous versions, though. Only third-party software reading the qexml format may be affected, but it is unlikely that there is any (in addition to those by AF) |
14:01 | paulatto |
Modules/pseudo_types.f90
1.35 Modules/read_upf_v2.f90 1.3 Modules/write_upf_v2.f90 1.4 atomic/export_upf.f90 1.3 pseudo/Cu.pbe-paw_kj.UPF 1.3 pseudo/Ge.pbe-paw_kj.UPF 1.3 pseudo/H.pbe-paw_kj.UPF 1.3 pseudo/O.lda-paw_kj.UPF 1.3 pseudo/O.pbe-paw_kj.UPF 1.3 tests/paw-atom.in 1.2 tests/paw-atom.ref 1.3 tests/paw-atom_l=2.in 1.2 tests/paw-atom_l=2.ref 1.3 tests/paw-atom_lda.ref 1.3 tests/paw-atom_spin.ref 1.3 tests/paw-bfgs.in 1.2 tests/paw-bfgs.ref 1.3 tests/paw-vcbfgs.in 1.2 tests/paw-vcbfgs.ref 1.3 | More bugfixes and pseudos updated accordingly. Paw tests updated again to reduce time a bit.. |
13:58 | giannozz |
PW/realus.f90
1.27 | There was a nasty bug in the real-space approach to Q(r) of USPP: if the physical and true dimensions of the charge density array were different, the algorithm was filling non physical locations of the array as well |
09:12 | paulatto |
Modules/pseudo_types.f90
1.34 Modules/read_upf_v1.f90 1.2 Modules/read_upf_v2.f90 1.2 Modules/upf.f90 1.2 Modules/write_upf_v2.f90 1.3 atomic/export_upf.f90 1.2 pseudo/Cu.pbe-paw_kj.UPF 1.2 pseudo/Ge.pbe-paw_kj.UPF 1.2 pseudo/H.pbe-paw_kj.UPF 1.2 pseudo/O.lda-paw_kj.UPF 1.2 pseudo/O.pbe-paw_kj.UPF 1.2 tests/paw-atom.ref 1.2 tests/paw-atom_l=2.ref 1.2 tests/paw-atom_lda.ref 1.2 tests/paw-atom_spin.ref 1.2 tests/paw-bfgs.ref 1.2 tests/paw-vcbfgs.ref 1.2 | Bugfixes, removed unnecessary pseudo-upf_meta_info type, paw tests and datasets updated |
2008-04-03 | |||
15:59 | paulatto |
Modules/write_upf_v2.f90
1.2 | Two quick fix I forgot before, likely more will come tomorrow. LP |
15:50 | paulatto |
CPV/Makefile
1.118 CPV/make.depend 1.58 CPV/read_pseudo.f90 1.74 D3/Makefile 1.134 GIPAW/Makefile 1.23 GIPAW/efg.f90 1.13 GIPAW/make.depend 1.19 GIPAW/paw_gipaw.f90 1.5 Gamma/Makefile 1.144 Modules/Makefile 1.91 Modules/make.depend 1.54 Modules/paw_variables.f90 1.15 Modules/pseudo_types.f90 1.33 Modules/radial_grids.f90 1.10 Modules/read_ncpp.f90 1.1 Modules/read_upf.f90 1.28 Modules/read_upf_v1.f90 1.1 Modules/read_upf_v2.f90 1.1 Modules/read_uspp.f90 1.22 Modules/upf.f90 1.1 Modules/upf_to_internal.f90 1.14 Modules/write_upf_v2.f90 1.1 PH/Makefile 1.160 PH/make.depend 1.38 PH/matdyn.f90 1.6 PP/Makefile 1.176 PW/Makefile 1.191 PW/clean_pw.f90 1.54 PW/compute_qdipol.f90 1.7 PW/electrons.f90 1.181 PW/init_run.f90 1.34 PW/init_us_1.f90 1.57 PW/init_vloc.f90 1.17 PW/make.depend 1.101 PW/paw_init.f90 1.21 PW/paw_onecenter.f90 1.19 PW/pw_restart.f90 1.94 PW/read_ncpp.f90 1.35 PW/read_pseudo.f90 1.29 PW/realus.f90 1.26 PW/summary.f90 1.67 PWCOND/Makefile 1.111 VdW/Makefile 1.24 VdW/dvpsi_e.f90 1.7 atomic/Makefile 1.59 atomic/atomic_paw.f90 1.32 atomic/compute_chi.f90 1.21 atomic/export_upf.f90 1.1 atomic/import_upf.f90 1.1 atomic/ld1_readin.f90 1.74 atomic/ld1_writeout.f90 1.23 atomic/ld1inc.f90 1.41 atomic/make.depend 1.27 atomic/paw_type.f90 1.1 atomic/read_newpseudo.f90 1.12 atomic/read_pseudo.f90 1.12 atomic/read_pseudo_ncpp.f90 1.1 atomic/read_pseudo_rrkj3.f90 1.1 atomic/read_pseudoupf.f90 1.25 atomic/write_paw_recon.f90 1.12 atomic/write_upf.f90 1.23 examples/GIPAW_example/pseudo/C.pbe-tm-gipaw.UPF 1.3 examples/GIPAW_example/pseudo/H.pbe-tm-gipaw.UPF 1.3 examples/GIPAW_example/pseudo/O.pbe-tm-gipaw.UPF 1.3 examples/GIPAW_example/pseudo/Si.pbe-tm-gipaw.UPF 1.3 pseudo/Cu.pbe-paw_kj.UPF 1.1 pseudo/Ge.pbe-paw_kj.UPF 1.1 pseudo/H.pbe-paw_kj.UPF 1.1 pseudo/O.lda-paw_kj.UPF 1.1 pseudo/O.pbe-paw_kj.UPF 1.1 tests/paw-atom.in 1.1 tests/paw-atom.ref 1.1 tests/paw-atom_l=2.in 1.1 tests/paw-atom_l=2.ref 1.1 tests/paw-atom_lda.in 1.1 tests/paw-atom_lda.ref 1.1 tests/paw-atom_spin.in 1.1 tests/paw-atom_spin.ref 1.1 tests/paw-bfgs.in 1.1 tests/paw-bfgs.ref 1.1 tests/paw-vcbfgs.in 1.1 tests/paw-vcbfgs.ref 1.1 upftools/Makefile 1.37 upftools/make.depend 1.10 upftools/read_upf_tofile.f90 1.3 | This is a quite complex check-in, but actually not very much is done. Changelog follows.
LP UPF file format updated completely, UPFv2 introduced: * ld1.x can still produce old format, with the switch upf_v1_format=.true. in inputp this is disabled by default, but we can discuss if it should be the opposite. * pw.x cp.x and all utilities should notice no difference * some utilities in upftools still need to be updated, anyway conversion UPFv1 to UPFv2 is very easy, so this should be no big issue * starting from now to produce an UPF file you need to fill the pseudo_upf derivedd type and feed it to write_upf woutine in upf_module (Modules/upf.f90) * extensive use of iotk I have tried to make the new format as self contained as possible, e.g. there should be minimal need for post-processing after the data is read, no more reconstruction of known quantities, and no more odd syntax to save negligible quantity of space. Also the human readable section is a bit richer, all the rest is more machine readable. I hope this will not cause any throuble, and tried really hard to, all examples and all tests works as fine as before and gives (what really looks like) the same results. Other changes that I needed to make: * radial grids are now allocatable, they management is a bit less of a hack too * paw and uspp augmentation are stored in the same place * paw print total all-electron energy if all atoms are paw, not very useful, but nice * most of the pseudopotential-writing reading files have been renamed to some more logical name, I spare you the list. E.g. read_oldpseudo -> read_pseudo_rrkj3 * paw_t derived type was only used in atomic, so I have put it there (as the pseudo_type module take ages to recompile it was awkward to leave it there). PAW tests inserted in test/ there are 6 of them, as a consequence I have also put 5 paw pseudopotentials in the pseudo/ directory. I will update the PAW scf examples soon, by deleting them (as running a pw with a PAW pseudopotential requires no option at all). PAW generation examples should be updated. A lot of small bugfixes here & there mostly uninitialized variables or unallocated pointers used as subrotuine arguments. |
2008-04-02 | |||
15:13 | ceresoli |
GIPAW/efg.f90
1.12 GIPAW/write_tensor_field.f90 1.4 | more on phsical constants... (D.C.) |
09:58 | giannozz |
Modules/constants.f90
1.35 GIPAW/efg.f90 1.11 GIPAW/make.depend 1.18 GIPAW/write_tensor_field.f90 1.3 | Physical constants updated to the latest NIST data, consistent values used in some files that used a local (less accurate) value (Axel). |
09:09 | giannozz |
Doc/INPUT_DOS
1.2 PP/dos.f90 1.36 PP/projwfc.f90 1.71 Doc/INPUT_PROJWFC.def 1.2 Doc/INPUT_PW 1.110 | Correct terminator for namelist: / , no longer &end |
08:33 | giannozz |
GIPAW/Makefile
1.22 | Minor problem in makefile (vxcgc.f90 => vxcgc.o) |
2008-03-28 | |||
13:24 | dalcorso |
Modules/mp.f90
1.39 | Bug fix: the routine mp_get_i1 was actually sending and receiving messages of zero length. This created problems with pools and wfc_collect=.true.. |
2008-03-27 | |||
17:18 | paulatto |
Modules/read_upf.f90
1.27 | Two different bugs neutralized each other: 1. a string like '1/r' cannot be read with default format (at least not with ifort) only "1" will be read 2. function match was called with inverted arguments As a result "1" (which should have been "1/r") was searched in "1/r", as no other pseudo type has a 1 in its name, it worked . LP |
16:33 | dalcorso |
PP/local_dos.f90
1.34 | Bug fix: In some cases lsign=.true. could have problems in the parallel case. |
13:55 | paulatto |
Modules/constraints_module.f90
1.48 | If # of constrains = 0 this caused a fetch from unallocated zero-size pointer, I don't know if the same could happen for collective variables, so I've put a check for them as well. LP |
2008-03-24 | |||
19:38 | cavazzon |
examples/example18/reference/sio2.cp.restart.out
1.11 examples/example18/reference/sio2.cp.start.out 1.13 examples/example18/reference/sio2.vc-cp.out 1.14 examples/example18/reference/sio2.vc-cp.restart.out 1.14 | - new references |
19:37 | cavazzon |
CPV/cp_interfaces.f90
1.18 CPV/cpr.f90 1.180 CPV/print_out.f90 1.70 | - do not print forces and stress when they are not computed |
18:14 | cavazzon |
CPV/cpr.f90
1.179 CPV/fft.f90 1.31 CPV/main.f90 1.57 | - cpr.f90 changed such that when convergence is achieved an additional step is performed in order to print out relevant physical quantities. |
2008-03-23 | |||
18:23 | cavazzon |
CPV/cp_restart.f90
1.85 | - Bug Fix, in restarting CP simulation with nspin=2 pointed out by Antonio Tilocca |
2008-03-22 | |||
18:37 | cavazzon |
CPV/wave.f90
1.30 | - faster wave function initialization |
18:29 | cavazzon |
Modules/clocks.f90
1.30 | - added variable trace_depth to keep track of the nesting depth in the call tree, used when __TRACE is defined |
14:49 | seitsonen |
GIPAW/efg.f90
1.10 | - Modernised version of EFG
- Hyperfine parametres All modifications with/by Uwe (Gerstmann) - merci/grazie! apsi |
14:10 | seitsonen |
GIPAW/apply_vel.f90
1.8 GIPAW/ch_psi_all.f90 1.6 GIPAW/compute_sigma.f90 1.9 GIPAW/g_tensor_crystal.f90 1.19 GIPAW/gipaw_module.f90 1.29 GIPAW/greenfunction.f90 1.8 GIPAW/h_psiq.f90 1.7 GIPAW/j_para.f90 1.3 GIPAW/suscept_crystal.f90 1.20 GIPAW/test_sum_rule.f90 1.7 | Changed the format of output, USE-ONLY's up-dated, interpolation-by-splines
introduced, ... apsi |
2008-03-20 | |||
15:33 | giannozz |
install/Make.alpha
1.19 install/Make.alphaMPI 1.21 install/Make.beo_ifc 1.26 install/Make.beowulf 1.21 install/Make.bgl 1.4 install/Make.bluegeneL 1.1 install/Make.bluegeneP 1.1 install/Make.cygwin 1.8 install/Make.fujitsu 1.16 install/Make.gfortran 1.2 install/Make.hitachi 1.17 install/Make.hp 1.10 install/Make.hpMPI 1.8 install/Make.ia64 1.7 install/Make.irix 1.10 install/Make.macos-intel 1.2 install/Make.macos-xlf 1.3 install/Make.origin 1.21 install/Make.pc_abs 1.18 install/Make.pc_ifc 1.25 install/Make.pc_lahey 1.11 install/Make.pc_pgi 1.19 install/Make.sun 1.18 install/Make.sunMPI 1.5 install/Make.sxcross 1.18 | Cleanup of obsolete make.sys samples |
09:03 | giannozz |
iotk/IDE/makemake.sh
1.2 iotk/src/Makefile 1.12 iotk/src/iotk_tool.f90 1.4 | Compilation of iotk utilities, done together with the library, did not use $(LDFLGAS) but required $(LIBS). Both were a source of trouble in some cases. Courtesy of Andrea Ferretti. |
2008-03-19 | |||
15:44 | seitsonen |
atomic/Makefile
1.58 atomic/run_pseudo.f90 1.28 atomic/write_paw_recon.f90 1.11 atomic/write_upf.f90 1.22 atomic/calculate_gipaw_orbitals.f90 1.1 atomic/ld1_readin.f90 1.73 atomic/ld1inc.f90 1.40 atomic/make.depend 1.26 | Added the possibility for obtaining the information for (GI)PAW
reconstruction. Most significant changes:
- Added variable 'lgipaw_reconstruction' (also in namelist 'inputp')
- Made 'lpaw' optional in 'write_pseudo_paw()' (in 'write_upf.f90')
- New file/routine 'calculate_gipaw_orbitals()' apsi |
11:58 | giannozz |
configure
1.164 install/configure 1.164 configure.ac 1.145 install/configure.ac 1.145 | Added warning for serial/parallel compiler mismatch. Not that anybody will notice, even less understand, but at least we have tried. |
11:17 | giannozz |
Modules/read_cards.f90
1.88 | Yet another error message made more explicit. Not that it will help, but at least, we have tried. |
2008-03-18 | |||
21:36 | giannozz |
PW/davcio.f90
1.12 | Error message made more explicit |
14:24 | seitsonen |
atomic/ld1inc.f90
1.39 atomic/ld1_readin.f90 1.72 | Introduced new variables to store
- the reference energies for the test configurations (enltsc[,])
- variables to store data for the (GI)PAW reconstruction (wfc_??_recon[,]) apsi |
09:40 | giannozz |
Modules/read_cards.f90
1.87 | Erroneous error: the check on the sanity of ATOMIC_POSITION cards was performed but ignored (error number was set to 0 => ignored). |
2008-03-13 | |||
09:47 | kokalj |
GUI/Guib/lib/tclUtils.tcl
1.13 GUI/Guib/lib/tkUtils.tcl 1.8 | updating custom tcltk utility lib |
2008-03-12 | |||
20:53 | kokalj |
Doc/README.helpdoc
1.2 | typo corrections |
14:42 | kokalj |
Doc/helpdoc.schema
1.2 | Grrrr. |
14:35 | paulatto |
PW/read_pseudo.f90
1.28 | Removed unused structure LP |
14:26 | kokalj |
Doc/Makefile
1.1 | Makefile: for creating the html from def files, use: make html (but prior to that read README.helpdoc for the software needed to ran halpdoc). |
14:24 | kokalj |
Doc/input_xx.xsl
1.1 | The XSL stylesheet tranformation file for transforming INPUT_*.xml into INPUT_*.html. |
14:23 | kokalj |
Doc/helpdoc.schema
1.1 | The helpdoc schema file (containing formal description of *.def syntax) Needed/used by helpdoc utility. |
14:22 | kokalj |
Doc/INPUT_D3.def
1.1 Doc/INPUT_PP.def 1.1 Doc/INPUT_LD1.def 1.1 Doc/INPUT_PROJWFC.def 1.1 Doc/INPUT_PH.def 1.1 Doc/INPUT_PW.def 1.1 Doc/README.helpdoc 1.1 | Few of the INPUT_*.def files (manually tranformed from INPUT_* files).
The corresponding INPUT_* files should be now considered obsolete and should be removed from repository. For futrher info see README.helpdoc file. |
14:14 | kokalj |
dev-tools/helpdoc
1.1 dev-tools/helpdoc.d/auxil.tcl 1.1 dev-tools/helpdoc.d/helpdoc.tcl 1.1 dev-tools/helpdoc.d/outputs.tcl 1.1 dev-tools/helpdoc.d/parseTags.tcl 1.1 dev-tools/helpdoc.d/readSchema.tcl 1.1 dev-tools/helpdoc.d/tclIndex 1.1 | Adding "helpdoc" utility, which is used to tranform the INPUT_*.def files
into INPUT_*.html and other formats. The idea is to enhance/replace the plain ascii descriptions of input file syntax (i.e. INPUT_* files) with more structured/descriptive format yielding an enhanced documentation + better input syntax definition + possibility for semi-automatic upgrade of the PWgui to any future input syntax additions. |
2008-03-11 | |||
15:38 | giannozz |
Modules/control_flags.f90
1.77 Modules/input_parameters.f90 1.155 Modules/read_cards.f90 1.86 Modules/read_namelists.f90 1.166 PW/cubicsym.f90 1.12 PW/dynamics_module.f90 1.27 PW/input.f90 1.234 PW/setup.f90 1.137 PW/sgama.f90 1.17 D3/d3matrix.f90 1.11 PH/dynmatrix.f90 1.30 PH/elphon.f90 1.33 PH/make.depend 1.37 PH/matdyn.f90 1.5 PH/phq_setup.f90 1.38 PH/star_q.f90 1.17 | Changes required by interfacing with new electron-phonon code (Matteo): variable "noinv" (previously defined but unused) disables the usage of time reversal (q => -q) symmetry in k-point generation. Several changes here and there to symmetry routines. Beware unexpected side effects. |
2008-03-07 | |||
17:48 | giannozz |
pwtools/bands_FS.f90
1.2 | Updated code for Fermi Surface generation (Eyvaz) |
17:46 | giannozz |
examples/example08/run_example
1.8 examples/example08/reference/ni.dos 1.9 examples/example08/reference/ni.dos.out 1.18 examples/example08/reference/ni.fs.bxsf 1.6 examples/example08/reference/ni.fs_NSP.bxsf 1.1 examples/example08/reference/ni.fs_down.bxsf 1.1 examples/example08/reference/ni.fs_up.bxsf 1.1 examples/example08/reference/ni.pdos.out 1.16 examples/example08/reference/ni.pdos_atm#1(Ni)_wfc#1(s) 1.10 examples/example08/reference/ni.pdos_atm#1(Ni)_wfc#2(d) 1.11 examples/example08/reference/ni.pdos_tot 1.8 examples/example08/reference/ni.scf.out 1.18 | Example 08 updated with spin-polarized Fermi surrfaces (Eyvaz) |
08:22 | giannozz |
iotk/include/iotk_config.h
1.12 iotk/src/iotk_tool.f90 1.3 iotk/src/iotk_tool.spp 1.2 | Alpha fix in iotk |
2008-03-06 | |||
20:02 | giannozz |
Modules/mp_base.f90
1.4 PH/transform_dbecsum_nc.f90 1.2 PW/paw_init.f90 1.20 PW/paw_onecenter.f90 1.18 CPV/cplib.f90 1.174 Gamma/dynmatcc.f90 1.23 PP/pw2gw.f90 1.14 atomic/atomic_paw.f90 1.31 atomic/compute_chi.f90 1.20 atomic/int_0_inf_dr.f90 1.6 atomic/ld1_readin.f90 1.71 atomic/ld1_setup.f90 1.30 atomic/run_test.f90 1.26 atomic/scf.f90 1.19 | Misc small changes for Alpha compilation warning, by G. Cantele |
2008-03-04 | |||
09:28 | giannozz |
pwtools/bands_FS.f
1.6 pwtools/bands_FS.f90 1.1 | Updated Fermi Surface calculation - contributed by Eysav Isaev |
2008-03-03 | |||
09:16 | dalcorso |
PH/matdyn.f90
1.4 | Bug fix: Variable DeltaE was not in the input namelist. |
2008-02-29 | |||
08:27 | kokalj |
GUI/PWgui/modules/projwfc/projwfc.tcl
1.5 | Adding lsym variable. |
08:26 | kokalj |
GUI/Guib/src/dialogshell.itcl
1.3 GUI/Guib/src/optionmenuhelp.itcl 1.4 GUI/PWgui/src/view.itcl 1.5 | cleanup |
2008-02-27 | |||
15:03 | giannozz |
Makefile
1.136 iotk/Makefile 1.6 iotk/OPTIONS 1.4 iotk/src/Makefile 1.11 iotk/src/iotk_attr+CHARACTER1_0.f90 1.8 iotk/src/iotk_attr+COMPLEX1_0.f90 1.10 iotk/src/iotk_attr+COMPLEX1_3.f90 1.8 iotk/src/iotk_attr+COMPLEX1_6.f90 1.3 iotk/src/iotk_attr+COMPLEX2_0.f90 1.10 iotk/src/iotk_attr+COMPLEX2_3.f90 1.8 iotk/src/iotk_attr+COMPLEX2_6.f90 1.3 iotk/src/iotk_attr+COMPLEX3_0.f90 1.4 iotk/src/iotk_attr+COMPLEX3_3.f90 1.3 iotk/src/iotk_attr+COMPLEX3_6.f90 1.3 iotk/src/iotk_attr+COMPLEX4_0.f90 1.4 iotk/src/iotk_attr+COMPLEX4_3.f90 1.3 iotk/src/iotk_attr+COMPLEX4_6.f90 1.3 iotk/src/iotk_attr+INTEGER1_0.f90 1.9 iotk/src/iotk_attr+INTEGER1_3.f90 1.8 iotk/src/iotk_attr+INTEGER1_6.f90 1.3 iotk/src/iotk_attr+INTEGER2_0.f90 1.9 iotk/src/iotk_attr+INTEGER2_3.f90 1.8 iotk/src/iotk_attr+INTEGER2_6.f90 1.3 iotk/src/iotk_attr+INTEGER3_0.f90 1.4 iotk/src/iotk_attr+INTEGER3_3.f90 1.3 iotk/src/iotk_attr+INTEGER3_6.f90 1.3 iotk/src/iotk_attr+INTEGER4_0.f90 1.4 iotk/src/iotk_attr+INTEGER4_3.f90 1.3 iotk/src/iotk_attr+INTEGER4_6.f90 1.3 iotk/src/iotk_attr+LOGICAL1_0.f90 1.9 iotk/src/iotk_attr+LOGICAL1_3.f90 1.8 iotk/src/iotk_attr+LOGICAL1_6.f90 1.3 iotk/src/iotk_attr+LOGICAL2_0.f90 1.9 iotk/src/iotk_attr+LOGICAL2_3.f90 1.8 iotk/src/iotk_attr+LOGICAL2_6.f90 1.3 iotk/src/iotk_attr+LOGICAL3_0.f90 1.4 iotk/src/iotk_attr+LOGICAL3_3.f90 1.3 iotk/src/iotk_attr+LOGICAL3_6.f90 1.3 iotk/src/iotk_attr+LOGICAL4_0.f90 1.4 iotk/src/iotk_attr+LOGICAL4_3.f90 1.3 iotk/src/iotk_attr+LOGICAL4_6.f90 1.3 iotk/src/iotk_attr+REAL1_0.f90 1.9 iotk/src/iotk_attr+REAL1_3.f90 1.8 iotk/src/iotk_attr+REAL1_6.f90 1.3 iotk/src/iotk_attr+REAL2_0.f90 1.9 iotk/src/iotk_attr+REAL2_3.f90 1.8 iotk/src/iotk_attr+REAL2_6.f90 1.3 iotk/src/iotk_attr+REAL3_0.f90 1.4 iotk/src/iotk_attr+REAL3_3.f90 1.3 iotk/src/iotk_attr+REAL3_6.f90 1.3 iotk/src/iotk_attr+REAL4_0.f90 1.4 iotk/src/iotk_attr+REAL4_3.f90 1.3 iotk/src/iotk_attr+REAL4_6.f90 1.3 iotk/src/iotk_dat+CHARACTER1_0.f90 1.9 iotk/src/iotk_dat+CHARACTER1_3.f90 1.8 iotk/src/iotk_dat+CHARACTER1_6.f90 1.4 iotk/src/iotk_dat+COMPLEX1_0.f90 1.8 iotk/src/iotk_dat+COMPLEX1_3.f90 1.8 iotk/src/iotk_dat+COMPLEX1_6.f90 1.4 iotk/src/iotk_dat+COMPLEX2_0.f90 1.8 iotk/src/iotk_dat+COMPLEX2_3.f90 1.8 iotk/src/iotk_dat+COMPLEX2_6.f90 1.4 iotk/src/iotk_dat+COMPLEX3_0.f90 1.4 iotk/src/iotk_dat+COMPLEX3_3.f90 1.4 iotk/src/iotk_dat+COMPLEX3_6.f90 1.4 iotk/src/iotk_dat+COMPLEX4_0.f90 1.4 iotk/src/iotk_dat+COMPLEX4_3.f90 1.4 iotk/src/iotk_dat+COMPLEX4_6.f90 1.4 iotk/src/iotk_dat+INTEGER1_0.f90 1.8 iotk/src/iotk_dat+INTEGER1_3.f90 1.8 iotk/src/iotk_dat+INTEGER1_6.f90 1.4 iotk/src/iotk_dat+INTEGER2_0.f90 1.8 iotk/src/iotk_dat+INTEGER2_3.f90 1.8 iotk/src/iotk_dat+INTEGER2_6.f90 1.4 iotk/src/iotk_dat+INTEGER3_0.f90 1.4 iotk/src/iotk_dat+INTEGER3_3.f90 1.4 iotk/src/iotk_dat+INTEGER3_6.f90 1.4 iotk/src/iotk_dat+INTEGER4_0.f90 1.4 iotk/src/iotk_dat+INTEGER4_3.f90 1.4 iotk/src/iotk_dat+INTEGER4_6.f90 1.4 iotk/src/iotk_dat+LOGICAL1_0.f90 1.8 iotk/src/iotk_dat+LOGICAL1_3.f90 1.8 iotk/src/iotk_dat+LOGICAL1_6.f90 1.4 iotk/src/iotk_dat+LOGICAL2_0.f90 1.8 iotk/src/iotk_dat+LOGICAL2_3.f90 1.8 iotk/src/iotk_dat+LOGICAL2_6.f90 1.4 iotk/src/iotk_dat+LOGICAL3_0.f90 1.4 iotk/src/iotk_dat+LOGICAL3_3.f90 1.4 iotk/src/iotk_dat+LOGICAL3_6.f90 1.4 iotk/src/iotk_dat+LOGICAL4_0.f90 1.4 iotk/src/iotk_dat+LOGICAL4_3.f90 1.4 iotk/src/iotk_dat+LOGICAL4_6.f90 1.4 iotk/src/iotk_dat+REAL1_0.f90 1.8 iotk/src/iotk_dat+REAL1_3.f90 1.8 iotk/src/iotk_dat+REAL1_6.f90 1.4 iotk/src/iotk_dat+REAL2_0.f90 1.8 iotk/src/iotk_dat+REAL2_3.f90 1.8 iotk/src/iotk_dat+REAL2_6.f90 1.4 iotk/src/iotk_dat+REAL3_0.f90 1.4 iotk/src/iotk_dat+REAL3_3.f90 1.4 iotk/src/iotk_dat+REAL3_6.f90 1.4 iotk/src/iotk_dat+REAL4_0.f90 1.4 iotk/src/iotk_dat+REAL4_3.f90 1.4 iotk/src/iotk_dat+REAL4_6.f90 1.4 iotk/src/iotk_misc.f90 1.8 iotk/src/iotk_scan.f90 1.9 iotk/src/iotk_str.f90 1.7 iotk/src/iotk_write.f90 1.6 | the "iotk" utility for file conversion is compiled together with iotk. Courtesy of Andrea Ferretti |
2008-02-26 | |||
10:57 | dalcorso |
atomic_doc/all-electron/AAREADME
1.5 atomic_doc/all-electron/w.in 1.3 atomic_doc/all-electron/reference/w.out 1.8 | Clean-up. |
2008-02-23 | |||
14:26 | paulatto |
atomic/atomic_paw.f90
1.30 atomic/ld1_readin.f90 1.70 | Added the possibility to pseudize real augmentation augmentation functions for
PAW (which_augfun='PSQ'): it reuses the routine pseudo_q writen by ADC for the
ultrasoft case. LP |
2008-02-20 | |||
16:11 | kokalj |
GUI/PWgui/doc/pwdocs/Makefile
1.9 GUI/PWgui/doc/pwdocs/democritos.eps 1.1 GUI/PWgui/doc/pwdocs/democritos.png 1.1 GUI/PWgui/doc/pwdocs/pwscf.eps 1.1 GUI/PWgui/doc/pwdocs/pwscf.png 1.1 GUI/PWgui/doc/pwdocs/users-guide.tex 1.1 | + adopting Makefile to Paolo's deletiong of user-guide.tex + adding pwscf.* and democritos.* images + adding users-guide.tex temporarily, so that the tar-gui target of toplevel Makefile is not broken |
15:21 | dalcorso |
atomic/ascheqps.f90
1.22 | Bug fix: the previous bug fix to this routine produced an instability in some cases. |
12:53 | giannozz |
Doc/CREDITS
1.26 Doc/INPUT_CPVIB 1.4 Doc/README 1.16 Doc/democritos.eps 1.2 Doc/democritos.png 1.2 Doc/pwscf.eps 1.2 Doc/pwscf.png 1.2 Doc/users-guide.tex 1.78 | Removed (obsolete) copies of files that have been ported to the wiki |
12:02 | kokalj |
pwtools/ev.f90
1.7 | increasing ridiculously short maximum allowed length of in/out filnames from 20 character to 256. |
12:00 | kokalj |
Makefile
1.135 | updating tar-gui target (i.e. pwgui-source-notcl --> pwgui-source) |
2008-02-19 | |||
17:34 | giannozz |
PW/make.depend
1.100 PW/update_pot.f90 1.61 | First-order wavefunction interpolation was not properly working |
10:43 | giannozz |
CPV/fpmdpp.f90
1.19 Modules/xml_io_base.f90 1.64 PP/qexml.f90 1.8 PW/io_rho_xml.f90 1.12 PW/potinit.f90 1.59 PW/pw_restart.f90 1.93 PW/update_pot.f90 1.60 | There were some inconsistencies in the naimc convention (if any) of the files: *.xml should be formatted, *.dat formatted . Compatibility with previous convention is maintained. Courtesy of Andrea Ferretti. |
2008-02-18 | |||
21:45 | giannozz |
TODO
1.97 callhtml.pl 1.2 calltree.pl 1.2 release.sh 1.28 dev-tools/callhtml.pl 1.1 dev-tools/calltree.pl 1.1 dev-tools/release.sh 1.1 | Directory dev-tools/, containing various scripts, added - for the time being just a few things of questionable usefulness moved there |
21:33 | giannozz |
TODO
1.96 CPV/cg_sub.f90 1.64 CPV/chargedensity.f90 1.41 CPV/cp_fpmd.f90 1.50 CPV/cprstart.f90 1.46 CPV/make.depend 1.57 CPV/qqberry.f90 1.25 CPV/wf.f90 1.50 | Minor changes |
18:27 | kokalj |
GUI/Guib/src/gui.itcl
1.8 | cleanup |
18:26 | kokalj |
GUI/PWgui/doc/pwdocs/Makefile
1.8 | adding veryclean target |
18:25 | kokalj |
GUI/PWgui/sys_utils/starkit.sh
1.3 | improving procedure for starpacks creation |
18:12 | kokalj |
GUI/PWgui/pwgui_vfs/Makefile
1.6 GUI/PWgui/pwgui_vfs/darwin-ppc.sh 1.4 GUI/PWgui/pwgui_vfs/linux-x86.sh 1.4 GUI/PWgui/pwgui_vfs/linux-x86_64.sh 1.2 GUI/PWgui/pwgui_vfs/make.darwin 1.2 GUI/PWgui/pwgui_vfs/make.linux 1.2 GUI/PWgui/pwgui_vfs/README 1.3 GUI/PWgui/pwgui_vfs/make.win32 1.2 GUI/PWgui/pwgui_vfs/win32.sh 1.4 | improving procedure for starpacks creation |
18:12 | kokalj |
GUI/PWgui/pwgui_vfs/main.tcl.sh
1.3 | mail.tcl.sh is now automatically created |
18:10 | kokalj |
GUI/PWgui/Makefile
1.7 GUI/PWgui/TODO 1.5 GUI/PWgui/make.usage 1.4 | simplified makefile (no more i386 binary targets, because of starpacks) |
18:09 | kokalj |
GUI/Guib/lib/tclUtils.tcl
1.12 GUI/Guib/lib/tkUtils.tcl 1.7 | small fix: version number updated to 0.9 |
18:07 | kokalj |
GUI/Guib/Makefile
1.3 | preventing CVS dirs to be included into tgz archive |
18:06 | kokalj |
GUI/Guib/doc/Makefile
1.3 GUI/Guib/doc/robodoc.rc 1.3 | adpoting to new robodoc version |
2008-02-15 | |||
18:41 | kokalj |
GUI/PWgui/sys_utils/check_atomic_vars.tcl
1.1 GUI/PWgui/sys_utils/check_pp_vars.tcl 1.1 GUI/PWgui/sys_utils/check_ph_vars.tcl 1.1 GUI/PWgui/sys_utils/check_pw_vars.tcl 1.1 | Synchronising(updating) PWgui with QE 4.0cvs. For changes see files: GUI/PWgui/ChangeLog and NEWS. |
18:38 | kokalj |
GUI/PWgui/pwgui_vfs/MakeDir.sh
1.1 GUI/PWgui/pwgui_vfs/Makefile 1.5 GUI/PWgui/pwgui_vfs/make.darwin 1.1 GUI/PWgui/pwgui_vfs/make.linux 1.1 GUI/PWgui/pwgui_vfs/Makefile.darwin 1.3 GUI/PWgui/pwgui_vfs/Makefile.linux 1.4 GUI/PWgui/pwgui_vfs/Makefile.win32 1.3 GUI/PWgui/pwgui_vfs/README 1.2 GUI/PWgui/pwgui_vfs/darwin-ppc.sh 1.3 GUI/PWgui/pwgui_vfs/linux-x86.sh 1.3 GUI/PWgui/pwgui_vfs/linux-x86_64.sh 1.1 GUI/PWgui/pwgui_vfs/main.tcl.sh 1.2 GUI/PWgui/pwgui_vfs/make.win32 1.1 GUI/PWgui/pwgui_vfs/win32.sh 1.3 GUI/PWgui/sys_utils/starkit.sh 1.2 | Synchronising(updating) PWgui with QE 4.0cvs. For changes see files: GUI/PWgui/ChangeLog and NEWS. |
18:26 | kokalj |
GUI/PWgui/examples/pw/occupations+neb.pw.inp
1.2 | Synchronising(updating) PWgui with QE 4.0cvs. For changes see files: GUI/PWgui/ChangeLog and NEWS. |
18:19 | kokalj |
GUI/PWgui/doc/pwdocs/htmlise.sh
1.3 GUI/PWgui/doc/pwdocs/Makefile 1.7 | Synchronising(updating) PWgui with QE 4.0cvs. For changes see files: GUI/PWgui/ChangeLog and NEWS. |
18:12 | kokalj |
GUI/PWgui/VERSION
1.14 | [no log message] |
18:10 | kokalj |
GUI/PWgui/modules/atomic/atomic-event.tcl
1.4 GUI/PWgui/modules/atomic/atomic-help.tcl 1.4 GUI/PWgui/modules/atomic/atomic.tcl 1.6 GUI/PWgui/modules/atomic/commands.tcl 1.2 | Synchronising(updating) PWgui with QE 4.0cvs. For changes see files: GUI/PWgui/ChangeLog and NEWS. |
17:49 | kokalj |
GUI/PWgui/modules/pw/commands.tcl
1.4 GUI/PWgui/modules/pw/pw-help.tcl 1.15 GUI/PWgui/modules/pw/pw-event.tcl 1.11 GUI/PWgui/modules/pw/pw.tcl 1.16 GUI/PWgui/modules/projwfc/projwfc.tcl 1.4 GUI/PWgui/modules/pp/pp.tcl 1.6 GUI/PWgui/modules/pp/pp-event.tcl 1.5 GUI/PWgui/modules/ph/ph.tcl 1.4 GUI/PWgui/modules/ph/ph-event.tcl 1.4 GUI/PWgui/modules/ph/ph-help.tcl 1.4 GUI/PWgui/modules/d3/d3.tcl 1.2 | Synchronising(updating) PWgui with QE 4.0cvs. For changes see files: GUI/PWgui/ChangeLog and NEWS. |
17:28 | kokalj |
GUI/PWgui/VERSION
1.13 GUI/PWgui/src/menustate.itcl 1.3 GUI/PWgui/src/pwscf.itcl 1.7 GUI/PWgui/src/settings.itcl 1.6 GUI/PWgui/src/modutil.itcl 1.4 GUI/PWgui/src/run.itcl 1.6 GUI/PWgui/src/view.itcl 1.4 | Synchronising(updating) PWgui with QE 4.0cvs. For changes see files: GUI/PWgui/ChangeLog and NEWS. |
17:09 | kokalj |
GUI/PWgui/BUGS
1.6 GUI/PWgui/NEWS 1.7 GUI/PWgui/init.tcl 1.2 GUI/PWgui/pwgui 1.3 GUI/PWgui/ChangeLog 1.17 GUI/PWgui/INSTALL 1.8 GUI/PWgui/INSTALL.cvs 1.4 GUI/PWgui/README 1.5 GUI/PWgui/THANKS 1.4 GUI/PWgui/pwgui_reformat 1.2 | Synchronising(updating) PWgui with QE 4.0cvs. For changes see files: GUI/PWgui/ChangeLog and NEWS. |
17:01 | kokalj |
GUI/Guib/external/lib/license.terms
1.1 GUI/Guib/external/lib/pkgIndex.tcl 1.2 GUI/Guib/external/lib/cmdline/cmdline.tcl 1.2 GUI/Guib/external/lib/cmdline/license.terms 1.2 GUI/Guib/external/lib/cmdline/pkgIndex.tcl 1.2 GUI/Guib/external/lib/cmdline/typedCmdline.tcl 1.2 GUI/Guib/external/lib/fileutil/fileutil.tcl 1.1 GUI/Guib/external/lib/fileutil/pkgIndex.tcl 1.1 | Updating Guib to version 0.4: for changes see GUI/Guib/ChangeLog file. |
16:57 | kokalj |
GUI/Guib/examples/kpoints.inp
1.1 GUI/Guib/examples/two_pages.tcl 1.1 GUI/Guib/examples/pages.inp 1.1 GUI/Guib/examples/test0.inp 1.2 GUI/Guib/examples/pages.tcl 1.1 GUI/Guib/examples/validate.tcl 1.2 GUI/Guib/examples/simpleSim.inp 1.1 GUI/Guib/examples/test0.tcl 1.2 GUI/Guib/examples/kpoints.tcl 1.1 GUI/Guib/examples/simpleSim.tcl 1.1 GUI/Guib/examples/test1.inp 1.2 GUI/Guib/examples/README 1.2 GUI/Guib/examples/test1.tcl 1.2 GUI/Guib/examples/test2.inp 1.2 GUI/Guib/examples/test2.tcl 1.2 | Updating Guib to version 0.4: for changes see GUI/Guib/ChangeLog file. |
16:53 | kokalj |
GUI/Guib/lib/Makefile
1.2 GUI/Guib/lib/header.tcl 1.2 GUI/Guib/lib/pkgIndex.tcl 1.2 GUI/Guib/lib/tclIndex 1.5 GUI/Guib/lib/tclUtils.tcl 1.11 GUI/Guib/lib/tkUtils.tcl 1.6 GUI/Guib/src/build.itcl 1.5 GUI/Guib/src/dialogshell.itcl 1.2 GUI/Guib/src/gui.itcl 1.7 GUI/Guib/src/guib-keywords-def.tcl 1.4 GUI/Guib/src/guib.itcl 1.3 GUI/Guib/src/guibKeywords.itcl 1.6 GUI/Guib/src/keywidgets.itcl 1.4 GUI/Guib/src/keywordObj.itcl 1.2 GUI/Guib/src/moduleObj.itcl 1.7 GUI/Guib/src/open.itcl 1.5 GUI/Guib/src/optionmenuhelp.itcl 1.3 GUI/Guib/src/save.itcl 1.3 GUI/Guib/src/table.itcl 1.5 GUI/Guib/src/tclIndex 1.9 GUI/Guib/src/validate.itcl 1.5 GUI/Guib/src/widgets.itcl 1.4 GUI/Guib/src/simpleGui.itcl 1.1 | Updating Guib to version 0.4: for changes see GUI/Guib/ChangeLog file. |
16:50 | kokalj |
GUI/Guib/ChangeLog
1.13 GUI/Guib/TODO 1.2 GUI/Guib/guib 1.2 GUI/Guib/VERSION 1.8 GUI/Guib/NEWS 1.8 GUI/Guib/guib.theme 1.4 GUI/Guib/guib.tcl 1.3 GUI/Guib/init.tcl 1.5 | Updating Guib to version 0.4: for changes see GUI/Guib/ChangeLog file. |
2008-02-14 | |||
16:53 | dalcorso |
PW/setup.f90
1.136 | Bug fix: ortho_para was uncorrect when nelec=1. |
2008-02-13 | |||
15:52 | giannozz |
Modules/paw_variables.f90
1.14 Modules/radial_grids.f90 1.9 PW/io_rho_xml.f90 1.11 | More PGI weirdness from Andrea Ferretti - initialization of derived-type variables should be avoided: it is not supported by all compilers. Please test for unexpected side effects of removal of initial values! |
2008-02-12 | |||
20:15 | giannozz |
CPV/adjef.f90
1.9 CPV/efermi.f90 1.13 CPV/potentials.f90 1.53 CPV/pseudo_base.f90 1.23 | Missing declaration of "erfc": not all compilers have it as an internal mathematical library. Some erf and erfc-related cleanup |
17:02 | dalcorso |
PH/solve_linter.f90
1.63 | Bug fix: problem with the preconditioning in the noncollinear case. |
10:57 | paulatto |
atomic/partial_wave_expansion.f90
1.4 | Minor fix on previous commit... |
10:24 | paulatto |
atomic/partial_wave_expansion.f90
1.3 | BUGFIX: fixed some possible crash/stop due to tests of local channel. LP |
2008-02-11 | |||
13:46 | giannozz |
PW/hinit0.f90
1.23 PW/init_run.f90 1.33 PW/move_ions.f90 1.70 | init_h is good only to confuse ideas: removed. Added warning in hinit0 against re-executing a loop thatshouldn't be re-executed, as found by LP |
11:41 | giannozz |
tests/md-pot_extrap1.ref
1.2 tests/md-pot_extrap2.ref 1.2 tests/md-wfc_extrap1.ref 1.3 tests/md-wfc_extrap2.ref 1.2 tests/md.ref 1.6 | Tests updated |
11:40 | giannozz |
atomic/make.depend
1.25 | Dependencies updated |
11:40 | giannozz |
examples/daily_test
1.10 | Daily test updated |
11:39 | giannozz |
PW/dynamics_module.f90
1.26 PW/input.f90 1.233 PW/update_pot.f90 1.59 | Minor changes to wavefunctions extrapolation; added possibility to start from charge density calculated from extrapolated wavefunctions (undocumented, to be testes) |
11:37 | giannozz |
Doc/BUGS
1.34 Doc/CREDITS 1.25 | Documentation updated |
2008-02-08 | |||
18:57 | paulatto |
PW/move_ions.f90
1.69 | BUGFIX: the execution of hinit0 can cause a crash during the last step of BFGS relaxation. This way it seems to work, but it would be nice if some BFGS expert could take a look at it. |
14:56 | paulatto |
Modules/io_files.f90
1.36 Modules/paw_variables.f90 1.13 Modules/read_upf.f90 1.26 PW/dynamics_module.f90 1.25 PW/electrons.f90 1.180 PW/io_rho_xml.f90 1.10 PW/make.depend 1.99 PW/paw_onecenter.f90 1.17 PW/potinit.f90 1.58 PW/pw_restart.f90 1.92 PW/restart_from_file.f90 1.16 | Various bugfixes:
becsum is now saved on file, to allow restart with PAW; it still needs some testing. As a consequence read/write of lda+U ns coeffs have been unified with becsum and rho. Subroutines read_rho and write_rho from "io_rho_xml.f90" are now managed by an interface: if param #1 is rho(nrxx,nspin) it will call the old subrt; if param #1 is of scf_type it will save becsum and ns too in separate files (xml is not used, but can be added easily now). Fixed uninitialized variable in dynamics_module caused crashes in parallel MD. Added error handling in paw part of read_upf. |
10:28 | dalcorso |
PP/projwfc.f90
1.70 | Bug fix: incompatibility with the new calbec. |
2008-02-07 | |||
13:48 | paulatto |
Doc/INPUT_PW
1.109 Modules/uspp.f90 1.35 PP/make.depend 1.31 PW/allocate_fft.f90 1.28 PW/compute_becsum.f90 1.5 PW/electrons.f90 1.179 PW/hinit0.f90 1.22 PW/init_run.f90 1.32 PW/make.depend 1.98 PW/newd.f90 1.42 PW/paw_init.f90 1.19 PW/paw_onecenter.f90 1.16 PW/potinit.f90 1.57 PW/pwcom.f90 1.134 PW/read_file.f90 1.69 PW/restart_in_ions.f90 1.29 PW/scale_h.f90 1.13 PW/scf_mod.f90 1.20 PW/sum_band.f90 1.72 PW/summary.f90 1.66 PW/update_pot.f90 1.58 VdW/make.depend 1.13 | HWF energy + PAW should work again, better initial becsum. Added documentation for cell_dynamics='bfgs' in INPUT_PW Many random fixes and, mostly paw-related. LP |
13:36 | giannozz |
Modules/xml_io_base.f90
1.63 | A tag was written as "Q_REAL_SPACE" and read as "Q_REAL". It would have gone unnoticed forever, but it was noticed by Giovanni Bussi while inquiring on a gfortran bug with iotk. Reminder to everybody: all changes to the file format must be documented here http://www.quantum-espresso.org/wiki/index.php/Developer_Manual#File_Formats |
2008-02-06 | |||
21:31 | giannozz |
tests/electric0.in
1.1 tests/electric0.ref 1.1 tests/electric1.in 1.1 tests/electric1.ref 1.1 tests/electric2.in 1.1 tests/electric2.ref 1.1 | Missing tests added |
18:17 | giannozz |
PW/average_pp.f90
1.5 PW/hinit1.f90 1.14 PW/make.depend 1.97 PW/update_pot.f90 1.57 | Charge and wavefunction extrapolation simplified |
18:16 | giannozz |
tests/berry.ref2
1.4 tests/md-wfc_extrap1.in 1.2 tests/md-wfc_extrap1.ref 1.2 | Automated tests updated (again) |
17:01 | giannozz |
tests/README
1.10 tests/md-pot_extrap1.in 1.1 tests/md-pot_extrap1.ref 1.1 tests/md-pot_extrap2.in 1.1 tests/md-pot_extrap2.ref 1.1 tests/md-wfc_extrap1.in 1.1 tests/md-wfc_extrap1.ref 1.1 tests/md-wfc_extrap2.in 1.1 tests/md-wfc_extrap2.ref 1.1 tests/md.in 1.3 tests/md.ref 1.5 tests/relax-pot_extrap1.in 1.2 tests/relax-pot_extrap1.ref 1.5 tests/relax-pot_extrap2.in 1.3 tests/relax2-wfc_extrapol1.in 1.2 tests/relax2-wfc_extrapol1.ref 1.5 tests/relax2-wfc_extrapol2.in 1.2 tests/relax2-wfc_extrapol2.ref 1.5 | Automated tests updated: the check on extrapolation done for structural optimization didn't make sense, since it is supposed to work only for MD calculations |
2008-02-04 | |||
16:46 | giannozz |
CPV/cprsub.f90
1.101 CPV/make.depend 1.56 CPV/modules.f90 1.67 CPV/pseudo_base.f90 1.22 CPV/pseudopot_sub.f90 1.12 | Added calculation of the shift needed to bring the levels calculated by CP (and energies of charged cells as well) in line with those calculated by PW. For the time being, the shift is just printed (see line "Delta V(G=0)=" ) in subroutine formf but not used. Some cleanup here and there. |
10:02 | giannozz |
configure
1.163 configure.ac 1.144 install/configure 1.163 install/configure.ac 1.144 | Better conceived (or at least, more studied) approach to the latest ifort+mkl v.10 weirdness: -lmkl_lapack is no longer required |
2008-02-02 | |||
14:12 | dalcorso |
Doc/INPUT_BANDS
1.5 PP/bands.f90 1.51 | Bands.x can now write on file the bands without changing their order. |
09:26 | degironc |
atomic/partial_wave_expansion.f90
1.2 | better estimate of the range of beta functions |
07:44 | degironc |
atomic/gener_pseudo.f90
1.38 | calculate also the Fourier expansion of betas, NC and US partial waves and the convergence of their norm as a function of the maximum q in the expansion |
07:25 | degironc |
atomic/Makefile
1.57 atomic/atomic_paw.f90 1.29 atomic/ld1_setup.f90 1.29 atomic/ld1inc.f90 1.38 atomic/partial_wave_expansion.f90 1.1 atomic/run_pseudo.f90 1.27 | added a routine that calcuate a quality index for partial wave expansion
of radial solutions at fixed energies in terms of partial waves.
It is computed on the same energy range as the logarithmic derivatives and
indicate how well the psuedo wfc are given by a linear combinationo of partial waves as assumed by the PAW formalism. A more reasonable (less unreasonable) estimate of the suggested charge density cutoff for augmentation charges in the paw case is given |
2008-02-01 | |||
14:09 | paulatto |
PW/mix_rho.f90
1.82 | Mix rho cleaned up a bit, now normalization of responses matrix is disabled again by default. |
13:09 | paulatto |
PW/paw_init.f90
1.18 PW/potinit.f90 1.56 PW/compute_becsum.f90 1.4 | BUGFIX: paw becsum initialized correctly. |
2008-01-31 | |||
22:45 | cavazzon |
PW/dynamics_module.f90
1.24 | - insidious BUG FIX, in BO-MD of pw.x pointed out by Allouche |
2008-01-30 | |||
21:03 | giannozz |
configure
1.162 configure.ac 1.143 install/configure 1.162 install/configure.ac 1.143 | Attempt to fix linking for recent MKL - will not work in all cases, though |
2008-01-29 | |||
15:22 | paulatto |
atomic/compute_chi.f90
1.19 | Modified unsafe versione intended for testing only slipped in CVS.
Restored to previous versione, sorry for the inconvenience. LP |
14:55 | dalcorso |
atomic/run_pseudo.f90
1.26 atomic/start_potps.f90 1.12 | Now the atomic code stops if the solution of the PS-KS equation fails during the generation-test. Corrected the bug noticed by Lazaro Calderin. |
2008-01-28 | |||
22:02 | giannozz |
VdW/solve_e.f90
1.13 VdW/vdw.f90 1.7 | VdW works again (maybe: as it is written now, it is close to impossible to understand what it does) |
17:52 | cavazzon |
PW/force_us.f90
1.29 | - workaround for PGI bug. PGI does not propagate properly the array dimensions in contained subroutines then we need to pass the array explicitly |
2008-01-25 | |||
16:18 | paulatto |
PW/make.depend
1.96 PW/paw_init.f90 1.17 PW/paw_onecenter.f90 1.15 | PAW is now correctly parallelized on images, not on pools. |
00:07 | cavazzon |
PW/para.f90
1.35 PW/print_clock_pw.f90 1.33 | - poolreduce removed and replaced with mp_sum |
2008-01-24 | |||
23:45 | cavazzon |
VdW/print_clock_vdw.f90
1.4 | - poolreduce removed |
23:43 | cavazzon |
PH/dhdrhopsi.f90
1.10 PH/dielec.f90 1.15 PH/dielec_test.f90 1.4 PH/drho.f90 1.19 PH/drhodv.f90 1.15 PH/drhodvus.f90 1.13 PH/dvpsi_e2.f90 1.8 PH/dynmat_us.f90 1.21 PH/el_opt.f90 1.10 PH/elphon.f90 1.32 PH/localdos.f90 1.22 PH/make.depend 1.36 PH/polariz.f90 1.3 PH/print_clock_ph.f90 1.11 PH/raman_mat.f90 1.7 PH/solve_e.f90 1.56 PH/solve_e2.f90 1.19 PH/solve_e_fpol.f90 1.10 PH/solve_linter.f90 1.62 PH/sym_and_write_zue.f90 1.12 PH/xk_wk_collect.f90 1.2 PH/zstar_eu.f90 1.22 PH/zstar_eu_us.f90 1.17 | - poolreduce replaced by mp_sum( ..., inter_pool_comm) |
17:02 | paulatto |
Modules/paw_variables.f90
1.12 PP/make.depend 1.30 PW/allocate_fft.f90 1.27 PW/allocate_nlpot.f90 1.43 PW/init_run.f90 1.31 PW/make.depend 1.95 PW/move_ions.f90 1.68 PW/paw_init.f90 1.16 PW/paw_onecenter.f90 1.14 PW/read_file.f90 1.68 PW/scf_mod.f90 1.19 PW/setup.f90 1.135 PW/sum_band.f90 1.71 | Bugfix: PAW should work in parallel with pools
Bugfix: PAW stress should work in parallel, even with pools
Bugfix: vc-bfgs should have a consistent convergence threshold (by SdG)
(its existence should be reported in INPUT_PW too!) Note: I had to move some initialization from allocate_nlpot to a new function pre_init that I've put in PW/setup.f90; it's called by setup and read_file Note: the scf_mod part of PAW is now much better, becsum and rho%bec are NOT the same any more (rho%bec is mixed and recollected among pools, becsum is not). LP |
16:55 | paulatto |
atomic/atomic_paw.f90
1.28 atomic/compute_chi.f90 1.18 atomic/make.depend 1.24 atomic/test_bessel.f90 1.7 | A few more verbose error messages and a bit of cleanup. |
14:18 | cavazzon |
PW/setup.f90
1.134 | - BUG FIX, in initialization of parallel diagonalization, nelec was declared as integer instead of real. |
10:45 | paulatto |
VdW/Makefile
1.23 | One last missing object. |
10:41 | paulatto |
D3/Makefile
1.133 | Four missing objects prevented compilation of d3.x. Is it exponential? LP |
10:38 | paulatto |
PWCOND/Makefile
1.110 | Two missing objects prevented compilation of pwcond. There are more of these! LP |
10:23 | paulatto |
PP/Makefile
1.175 | Missing object prevented linking of bands. LP |
2008-01-23 | |||
23:39 | cavazzon |
D3/d3_valence.f90
1.10 D3/d3dyn_cc.f90 1.14 D3/d3ionq.f90 1.10 D3/d3vrho.f90 1.18 D3/dpsidpsidv.f90 1.10 D3/dpsidvdpsi.f90 1.11 D3/dqrhod2v.f90 1.17 D3/make.depend 1.19 D3/print_clock_d3.f90 1.6 D3/set_efsh.f90 1.12 D3/solve_linter_d3.f90 1.16 | - cleanup, poolreduce replaced by mp_sum |
20:04 | giannozz |
Modules/read_upf.f90
1.25 | Some UPF pseudopotentials, generated with old versions of the atomic code, contain an incomplete PP_ADDINFO section that may lead to crashes if the code assumes a spin-orbit potential: added a check to prevent such cases |
17:50 | cavazzon |
D3/d0rhod2v.f90
1.18 D3/d3_symdyn.f90 1.9 | - celanup, poolreduce replaced by mp_sum(...,inter_pool_comm) |
17:41 | cavazzon |
Modules/mp.f90
1.38 | - new mp_sum interface to reduce 6D complex array |
17:27 | cavazzon |
GIPAW/compute_u_kq.f90
1.13 GIPAW/g_tensor_crystal.f90 1.18 GIPAW/gipaw_module.f90 1.28 GIPAW/make.depend 1.17 GIPAW/suscept_crystal.f90 1.19 GIPAW/test_sum_rule.f90 1.6 | - cleanup, poolreduce replaced by mp_sum(...,inter_pool_comm) |
17:17 | cavazzon |
atomic/atomic_paw.f90
1.27 | - wrong extra token "," present in a write statement |
17:10 | cavazzon |
PP/add_shift_us.f90
1.7 PP/elf.f90 1.22 PP/epsilon.f90 1.13 PP/local_dos.f90 1.33 PP/pw2casino.f90 1.49 PP/stm.f90 1.26 | - celanup, poolreduce replaced by mp_sum(...,inter_pool_comm) |
16:53 | cavazzon |
PW/c_bands.f90
1.90 PW/dndepsilon.f90 1.27 PW/exx.f90 1.29 PW/force_hub.f90 1.31 PW/force_us.f90 1.28 PW/make.depend 1.94 PW/new_ns.f90 1.30 PW/potinit.f90 1.55 PW/pw_restart.f90 1.91 PW/stres_knl.f90 1.19 PW/sum_band.f90 1.70 PW/sumkg.f90 1.8 PW/weights.f90 1.2 | - celanup, poolreduce replaced by mp_sum(...,inter_pool_comm) |
16:42 | cavazzon |
VdW/check_v_eff.f90
1.10 VdW/make.depend 1.12 VdW/polariz.f90 1.3 VdW/solve_e.f90 1.12 | - poolreduce replaced by mp_sum(...,inter_pool_comm) |
16:39 | cavazzon |
PW/setup.f90
1.133 | - better computation of the number of procs to be used in parallel diagonalization |
14:28 | paulatto |
atomic/compute_potps_new.f90
1.2 | fix |
2008-01-22 | |||
22:40 | degironc |
atomic/Makefile
1.56 atomic/compute_potps_new.f90 1.1 atomic/gener_pseudo.f90 1.37 atomic/lderiv.f90 1.16 atomic/pseudovloc.f90 1.16 | A new option (lloc=-2) is introduced in order to define a local potential (expanded in l=0 Bessel functions) that is smooth AND satisfies the condition V''(0)=0 . According to TM this condition makes the pseudo optimally smooth and helps making it transferable... In any case the resulting potential seams to be less deep than the ones obtained with lloc=-1 which should help avoiding ghost states. |
17:37 | giannozz |
Modules/xml_io_base.f90
1.62 PW/pw_restart.f90 1.90 PW/pwcom.f90 1.133 PW/startup.f90 1.40 | 1) bug fix in restart: Hubbard_l should be dimensioned as the number of different species (courtesy of Matteo Calandra and Christos Gougoussis) 2) nd_nmbr calculated with an easily extensible algorithm: now we can easily calculate them for 2^31 processors ... |
2008-01-21 | |||
17:47 | giannozz |
PW/scf_mod.f90
1.18 | More gfortran hacks. These should allow pw.x to run on machines with v. 4.1 and 4.2 of gfortran, those most frequently found in linux PC's |
2008-01-19 | |||
11:20 | cavazzon |
PW/seqopn.f90
1.9 PW/startup.f90 1.39 | - change of the dimension of variable nd_nmbr to allow run with more than 1000 processors per image. Not an elegant solution to set nd_nmbr in startup. |
11:18 | cavazzon |
Modules/io_files.f90
1.35 | - change of the dimension of variable nd_nmdr to allow run with more than 1000 processors per image |
2008-01-18 | |||
14:46 | cavazzon |
PW/data_structure.f90
1.38 | - BUG FIX for task group parallelization. With task groups when running on a number of processors greater than the number of planes, it could happen that nrxxs (of the group) is larger than nrxx (of the processor) so that the dimension nrxx for vrs is not enough. Now nrxx is set to the maximum of nrxxs and nrxx |
2008-01-17 | |||
22:18 | giannozz |
Doc/CREDITS
1.24 | Credits updated |
11:48 | umari |
PW/allocate_bp_efield.f90
1.3 PW/c_phase_field.f90 1.20 PW/electrons.f90 1.178 PW/pwcom.f90 1.132 | Now the ionic polarization when a Berry's phase electric field
is switched on is correctly reported, and the total energy
contais the electric field contribution.
Structural relaxations at fixed cell are possible. P.U. |
2008-01-16 | |||
15:23 | giannozz |
configure
1.161 configure.ac 1.142 install/configure 1.161 install/configure.ac 1.142 Modules/fft_scalar.f90 1.53 PW/electrons.f90 1.177 PW/exx.f90 1.28 clib/memstat.c 1.20 include/defs.h.README 1.25 | Support for Solaris PC with Sun compiler added |
13:36 | giannozz |
PW/bp_strings.f90
1.8 | Removed a double call to the same routine, the first one of the two being incorrect. Mysteriously enough it gave no error on several machines and compilers. |
11:33 | cavazzon |
PP/pw2gw.f90
1.13 | - bug fix, calculation of epsilon. |
08:39 | cavazzon |
PP/pw2gw.f90
1.12 | - parallelization of pw2gw in order to produce input file for GW starting from a parallel pw run. Not working with pools yet. Thanks to Adriano Mosca Conte |
2008-01-15 | |||
18:06 | giannozz |
Modules/read_uspp.f90
1.21 PW/read_ncpp.f90 1.34 | Yet another unitialized (il-)logical variable: upf%tpawp was not initialized when a non-UPF pseudopotential was read. On most machines it defaults to 0, i.e. .false., that is good, but sometimes it doesn't |
15:44 | paulatto |
atomic/el_config.f90
1.9 | Error messages a bit more verbose. LP |
11:26 | giannozz |
PW/read_ncpp.f90
1.33 | The type of DFT was not always correctly read from old PWscf format, leading to 'inconsistent DFT' error |
2008-01-14 | |||
13:59 | dalcorso |
PW/set_defaults_pw.f90
1.2 | Added another variable. |
08:50 | dalcorso |
PW/restart_in_electrons.f90
1.16 PW/setup.f90 1.132 PW/startup.f90 1.38 | Small details. |
08:46 | paulatto |
atomic/atomic_paw.f90
1.26 atomic/ld1_readin.f90 1.69 atomic_doc/INPUT_LD1 1.45 | default which_augfun changed from AE to BESSEL for PAW, as using AE would produce unusable dataset (if not using lnc2paw). Documentation changed accordingly. |
2008-01-13 | |||
21:55 | degironc |
atomic/compute_phius.f90
1.14 atomic/find_qi.f90 1.13 atomic/ld1_readin.f90 1.68 atomic/set_psi_in.f90 1.5 | some changes in atomic code. - compute_phius: if (verbosity=="high") some additional info is written. - find_qi: improved solution search close to asintotes. It should be able to find the lowest solutions even for large logarithmic derivatives. - ld1_readin: 'US requires at least two energies per channel' is now a rather visible WARNING rather than an error in order to allow to play with single projectors (according to Bloechl it may be useful to locate the position where to put the second projector). - set_psi_in: normalization of scattering states changed in order to avoid very large wfc when a node happens to be close to the matching radius. |
2008-01-12 | |||
14:31 | cavazzon |
CPV/read_pseudo.f90
1.73 CPV/cp_interfaces.f90 1.17 CPV/cpr.f90 1.178 CPV/cprsub.f90 1.100 CPV/fromscra.f90 1.53 CPV/init.f90 1.40 CPV/make.depend 1.55 CPV/restart_sub.f90 1.67 CPV/pseudopot_sub.f90 1.11 | - BUG FIX, for norm-conserving pp with non local core corrections. nlcc_any flag now is computed in readpp together with okvan flag |
14:26 | cavazzon |
Modules/fft_scalar.f90
1.52 | - added a check on fft dimensions. |
14:24 | cavazzon |
clib/fft_stick.c
1.12 | - added a more informative warning message |
09:36 | dalcorso |
PW/restart_from_file.f90
1.15 | Small bug fix: the variable where_restart was written but not initialized by all nodes. |
2008-01-08 | |||
09:36 | cavazzon |
CPV/cp_fpmd.f90
1.49 | - real(8) substituted by real(dp) |
09:29 | cavazzon |
CPV/cp_fpmd.f90
1.48 | - warning on charged systems restored, as suggested by Antonio Tilocca |
09:16 | cavazzon |
Modules/fft_base.f90
1.43 Modules/make.depend 1.53 PW/compute_dip.f90 1.15 PW/data_structure.f90 1.37 PW/efermig.f90 1.14 PW/exx.f90 1.27 PW/iweights.f90 1.10 PW/make.depend 1.93 PW/mix_rho.f90 1.81 PW/para.f90 1.34 PW/psymrho.f90 1.11 PW/psymrho_mag.f90 1.4 PH/davcio_drho.f90 1.15 PH/make.depend 1.35 PH/phq_setup.f90 1.37 PH/psym_dmag.f90 1.3 PH/psym_dmage.f90 1.3 PH/psymdvscf.f90 1.10 PH/psyme.f90 1.10 PH/psyme2.f90 1.4 PH/punch_plot_e.f90 1.20 PH/punch_plot_ph.f90 1.16 D3/d3_setup.f90 1.25 D3/davcio_drho2.f90 1.14 D3/make.depend 1.18 D3/psymd0rho.f90 1.10 PP/chdens.f90 1.60 PP/make.depend 1.29 PP/punch_plot.f90 1.39 PP/pw2wannier90.f90 1.36 PP/stm.f90 1.25 PP/sym_band.f90 1.14 PP/work_function.f90 1.20 PWCOND/make.depend 1.17 PWCOND/poten.f90 1.15 GIPAW/gipaw_module.f90 1.27 GIPAW/symmetrize_field.f90 1.4 | - scatter/gather like subroutines that act on fft grids, moved from PW/para.f90 to Modules/fft_base.f90 |
2008-01-07 | |||
23:58 | cavazzon |
CPV/ortho.f90
1.38 | - BUG FIX, fixed a bug in ortho that was causing the example17 (NEB) to crash. Note that the bug was not strictly related to NEB but to systems with spin and USPP in general. The bug has been introduced only recently, so that previous version of cp are safe. |
2008-01-06 | |||
14:33 | dalcorso |
PH/phonon.f90
1.62 PW/pwcom.f90 1.131 | Cleanup. |
12:18 | dalcorso |
PH/phonon.f90
1.61 PW/Makefile 1.190 PW/set_defaults_pw.f90 1.1 | Several variables had undefined values when init_run and electrons were called by phonon. set_defalts_pw sets defaults values for this variables. Further cleanup should make this routine unnecessary. |
11:54 | dalcorso |
Modules/control_flags.f90
1.76 Modules/xml_io_base.f90 1.61 PH/phq_readin.f90 1.66 PW/addusdens.f90 1.28 PW/hinit0.f90 1.21 PW/hinit1.f90 1.13 PW/input.f90 1.232 PW/newd.f90 1.41 PW/pw_restart.f90 1.89 PW/realus.f90 1.25 PW/sum_band.f90 1.69 | Variable tqr moved to control flag and written in the xml file. It was not initialized by the postprocessing programs. |
11:37 | dalcorso |
PH/bcast_ph_input.f90
1.25 PH/bcast_ph_input1.f90 1.6 PH/q_points.f90 1.14 | Cleanup. |
11:30 | dalcorso |
PW/stop_run.f90
1.20 | Small problem fix: only the restart file of ionode was removed. |
09:03 | cavazzon |
PW/data_structure.f90
1.36 | - nxx was not defined in serial build |
2008-01-05 | |||
19:41 | cavazzon |
PW/data_structure.f90
1.35 | - some variables were defined only in parallel build |
19:27 | cavazzon |
GIPAW/make.depend
1.16 GIPAW/symmetrize_field.f90 1.3 | - removing modules: pfft pffts para_const they contains only copies of variables contained in fft data structures: dfftp dffts |
19:26 | cavazzon |
upftools/Makefile
1.36 | - missing modules |
19:26 | cavazzon |
pwtools/Makefile
1.71 | - missing module |
19:23 | cavazzon |
PW/add_efield.f90
1.17 PW/data_structure.f90 1.34 PW/make.depend 1.92 PW/make_pointlists.f90 1.14 PW/makov_payne.f90 1.6 PW/para.f90 1.33 PW/psymrho.f90 1.10 PW/psymrho_mag.f90 1.3 PW/realus.f90 1.24 PW/startup.f90 1.37 PH/davcio_drho.f90 1.14 PH/make.depend 1.34 PH/psym_dmag.f90 1.2 PH/psym_dmage.f90 1.2 PH/psymdvscf.f90 1.9 PH/psyme.f90 1.9 PH/psyme2.f90 1.3 D3/davcio_drho2.f90 1.13 D3/make.depend 1.17 D3/psymd0rho.f90 1.9 PP/Makefile 1.174 PP/compute_sigma_avg.f90 1.7 PP/dipole.f90 1.14 PP/make.depend 1.28 atomic/Makefile 1.55 | - removing modules: pfft pffts para_const they contains only copies of variables contained in fft data structures: dfftp dffts |
2008-01-04 | |||
18:32 | cavazzon |
PW/h_psi.f90
1.34 PW/sum_band.f90 1.68 | - task groups implemented also for non collinear spins, but only in h_psi, and not yet in sum_bands |
17:56 | cavazzon |
Modules/fft_base.f90
1.42 | - further mpi_request_free calls removed |
13:36 | giannozz |
PW/electrons.f90
1.176 | Added save attribute to a local variable of derived type. Without it, gfortran was not correctly initializing internal_becsum to .false. . I don't know if it is a gfortran weirdness or if it should be there but other compilers don't mind. What I know for sure is that the "internal_becsum" hack is a horror that must be removed sooner rather than later |
12:27 | cavazzon |
PW/cdiaghg.f90
1.37 | - restoring parallel diagonalization, with the addition of few lines to force diagonal elements to be really "real". |
11:20 | giannozz |
CPV/dforceb.f90
1.8 | Compilation problem fixed. I think that routine dforceb is wrong anyway: argument "dg2" is defined dg2( nat, nhm, nhm, nspin), while what is passed is deeq( nhm, nhm, nat, nspin) |
2008-01-03 | |||
23:37 | cavazzon |
PW/cdiaghg.f90
1.36 | - Temporary FIX. For some unpredictable value of nbase, parallel "pzhpev_drv" is not enough accurate, and overall diagonalization fail (as in the example24 pointed out by ADC), or require an higher threshold. For the time being it will be substitute by its serial version "zhpev_drv". This should not compromise too much the good scalability of cegterg (especially for nbase < 1000), but clearly it uses distributed data. For testing and debugging the use of the parallel version can be restored compiling "cdiaghg.f90" with the macro: WORKING_PZHPEV |
19:32 | cavazzon |
Modules/ptoolkit.f90
1.58 | - wrong mpi_request_free calls removed |
15:50 | cavazzon |
PH/sym_dmag.f90
1.2 | - BUG FIX, irot was used in place of irotmq |
10:56 | giannozz |
configure
1.160 install/configure 1.160 configure.ac 1.141 CPV/fft.f90 1.30 Modules/fft_scalar.f90 1.51 include/defs.h.README 1.24 install/configure.ac 1.141 | FFT drivers for COMPLIB and CXML removed as well |
10:32 | giannozz |
Modules/fft_scalar.f90
1.50 PW/cft3s.f90 1.33 include/defs.h.README 1.23 | Since nobody has reported anything: MKL FFT removed. I don't think they were working anyway, and there should be an interface between FFTW3 and MKL FFT provided by Intel |
10:09 | giannozz |
CPV/make.depend
1.54 tests/check-pw.x.j 1.12 Modules/error_handler.f90 1.1 | Oops, forgot to add the new error module |
09:02 | giannozz |
TODO
1.95 CPV/Makefile 1.117 CPV/make.depend 1.53 D3/Makefile 1.132 GIPAW/Makefile 1.21 Gamma/Makefile 1.143 Modules/Makefile 1.90 Modules/make.depend 1.52 PH/Makefile 1.159 PP/Makefile 1.173 PW/Makefile 1.189 PW/error_handler.f90 1.3 PW/lchk_tauxk.f90 1.7 PWCOND/Makefile 1.109 VdW/Makefile 1.22 atomic/Makefile 1.54 atomic/make.depend 1.23 flib/Makefile 1.64 flib/error.f90 1.17 flib/lapack_all.f 1.5 flib/make.depend 1.12 flib/proc_grid.f 1.3 pwtools/Makefile 1.70 tests/check-pw.x.j 1.11 upftools/Makefile 1.35 upftools/virtual.f90 1.7 | "error" moved from flib/ to Modules/, as suggested by Axel, into Modules/error_handler.f90 . Not really an elegant solution, since the module in error_handler is never used and subroutine "errore" is not in the module, but better than it used to be. All makefiles and make.depend updated (fixes yesterday's linking error as well). Minor changes here and there as well. |
2008-01-02 | |||
17:59 | cavazzon |
Modules/fft_parallel.f90
1.5 Modules/task_groups.f90 1.22 CPV/chargedensity.f90 1.40 CPV/forces.f90 1.35 CPV/runcp.f90 1.52 PW/h_psi.f90 1.33 PW/sum_band.f90 1.67 PW/vloc_psi.f90 1.14 | - further cleanup to save some memory |
16:50 | dalcorso |
PH/dynmatrix.f90
1.29 PH/elphon.f90 1.31 PH/phonon.f90 1.60 PH/phq_readin.f90 1.65 PH/phq_summary.f90 1.29 | Separated amass and pmass used in phonon. |
14:53 | dalcorso |
PH/phq_init.f90
1.40 PP/bands.f90 1.50 PP/plan_avg.f90 1.26 PP/postproc.f90 1.34 | Cleanup. init_us_1 and newd are now called by read_file. |
11:47 | cavazzon |
PW/cdiagh.f90
1.27 PW/h_psi.f90 1.32 PW/make.depend 1.91 PW/sum_band.f90 1.66 PW/vloc_psi.f90 1.13 | - another fix for PGI bug (that is exploited in contained subrotuines that access array arguments of the mother sub. with explicit dimensions) - task groups implemented for k points too. - task groups implemented also in the loop over bands contained in sum_band - task groups NOT YET implemented for non collinear spin and meta dft |
11:41 | cavazzon |
CPV/chargedensity.f90
1.39 CPV/make.depend 1.52 CPV/runcp.f90 1.51 | - cleanup - bug fix in chargedensity for task groups, it could came out when the number of states are not a multiple of the size of the group |
11:39 | cavazzon |
Modules/make.depend
1.51 Modules/task_groups.f90 1.21 | - cleanup and new subroutine for gathering data within the group |
10:59 | dalcorso |
Modules/xml_io_base.f90
1.60 PW/pw_restart.f90 1.88 | When the flag lkpoint_dir is .false. the eigenvalues are written into the data-file.xml file. |
10:42 | dalcorso |
Modules/xml_io_base.f90
1.59 | Introduced a check in order not to copy the pseudopotential file into itself. |
2007-12-31 | |||
11:08 | cavazzon |
PWCOND/Makefile
1.108 | - again fft_parallel Module |
11:07 | cavazzon |
PP/Makefile
1.172 | - required change to include fft_parallel module |
11:06 | cavazzon |
D3/Makefile
1.131 | - required change for fft_parallel module |
11:05 | cavazzon |
PW/cft3.f90
1.21 PW/cft3s.f90 1.32 PW/clean_pw.f90 1.53 PW/data_structure.f90 1.33 PW/ggen.f90 1.20 PW/io_rho_xml.f90 1.9 PW/make.depend 1.90 PW/pw_restart.f90 1.87 PW/pwcom.f90 1.130 PW/vloc_psi.f90 1.12 | - simplified call tree for 3d fft driver, not depending on modules contained in PW, but only on modules. This is useful for future modularization. - The high level interfaces cft3 and cft3s has not been changed yet. Please have a look of what is implemented in CP (fft.f90 module) and let me know. |
11:01 | cavazzon |
CPV/chargedensity.f90
1.38 CPV/cp_interfaces.f90 1.16 CPV/cplib.f90 1.173 CPV/cplib_meta.f90 1.14 CPV/exch_corr.f90 1.41 CPV/fft.f90 1.29 CPV/forces.f90 1.34 CPV/gradrho.f90 1.3 CPV/ksstates.f90 1.32 CPV/make.depend 1.51 CPV/nlcc.f90 1.24 CPV/potentials.f90 1.52 CPV/print_out.f90 1.69 CPV/vol_clu.f90 1.5 CPV/wf.f90 1.49 | - new simplified fft interface and simplified call tree |
11:00 | cavazzon |
Modules/fft_base.f90
1.41 Modules/fft_parallel.f90 1.4 | - Parallel 3d fft routine generalized to handle all cases |
09:01 | dalcorso |
Modules/xml_io_base.f90
1.58 | kpoint_dir updated. |
08:57 | dalcorso |
PH/phq_init.f90
1.39 PW/read_file.f90 1.67 PWCOND/do_cond.f90 1.30 | Bug fix: PWCOND with PAW was not working any more. |
08:53 | dalcorso |
PW/paw_onecenter.f90
1.13 | Bug fix: PAW was not working any more in parallel. |
08:50 | dalcorso |
PW/rotate_wfc_k.f90
1.3 | Bug fix: the recently modified rotate_wfc_k was not working in the noncollinear case. |
00:52 | cavazzon |
Modules/ptoolkit.f90
1.57 | - PW BUG FIX! An array was not properly set to 0 this bug may cause the parallel diagonalization to fail |
2007-12-29 | |||
10:10 | cavazzon |
PW/make.depend
1.89 PW/vloc_psi.f90 1.11 | - cleanup |
10:10 | cavazzon |
CPV/Makefile
1.116 CPV/cpr.f90 1.177 CPV/fft.f90 1.28 CPV/fftdrv.f90 1.29 CPV/make.depend 1.50 | - cleanup - fft 3D parallel driver generalized to include standard and task groups fft - cp fft spacific driver removed. |
10:09 | cavazzon |
Modules/fft_parallel.f90
1.3 Modules/fft_types.f90 1.18 Modules/make.depend 1.50 Modules/mp_global.f90 1.27 Modules/task_groups.f90 1.20 | - cleanup - fft 3D parallel driver generalized to include standard and task groups fft |
2007-12-28 | |||
14:08 | cavazzon |
PW/data_structure.f90
1.32 PW/make.depend 1.88 PW/vloc_psi.f90 1.10 CPV/chargedensity.f90 1.37 CPV/dealloc.f90 1.19 CPV/fft.f90 1.27 CPV/fftdrv.f90 1.28 CPV/forces.f90 1.33 CPV/init.f90 1.39 CPV/make.depend 1.49 CPV/runcp.f90 1.50 | - cleanup |
14:08 | cavazzon |
Modules/fft_base.f90
1.40 Modules/fft_parallel.f90 1.2 Modules/fft_types.f90 1.17 Modules/make.depend 1.49 Modules/mp_global.f90 1.26 Modules/task_groups.f90 1.19 | - cleanup, information on processor groups moved from task_group to mp_global, in order to have a single place containing all info about the parallelization |
2007-12-27 | |||
18:21 | giannozz |
PH/Makefile
1.158 | Cleaner 'make clean' |
17:49 | umari |
PW/forces_bp_efield.f90
1.1 | New fiel for Berry's phase atomic forces
US and ionic terms, P.U. |
17:48 | umari |
PW/Makefile
1.188 PW/allocate_bp_efield.f90 1.2 PW/c_phase_field.f90 1.19 PW/forces.f90 1.27 PW/h_epsi_her_set.f90 1.15 PW/pwcom.f90 1.129 | Added US forces with Berry's phase electric field
Corrected bug in NC forces with Berry's phase electric field. P.U. |
11:03 | cavazzon |
VdW/Makefile
1.21 | - again the new module |
11:00 | cavazzon |
Gamma/Makefile
1.142 | - missing new module |
10:56 | cavazzon |
PH/Makefile
1.157 | - oops wrong name |
10:55 | cavazzon |
PH/Makefile
1.156 | missing new module |
10:47 | giannozz |
Modules/electrons_base.f90
1.40 Modules/ptoolkit.f90 1.56 | 8 => dp |
10:46 | cavazzon |
PW/Makefile
1.187 PW/h_psi.f90 1.31 PW/make.depend 1.87 PW/startup.f90 1.36 PW/vloc_psi.f90 1.9 | - Task groups parallelization for fft implemented in PW too.
For the time being it has been implemented only for gamma calculation,
k-points will follow NOTE that task groups fft parallelization is particularly useful when the dimension of the fft grid in the z direction is less or close to the number of processors. Moreover it is possible to have a performance gain using task groups when running with less processors, if they are connected by a slow network. TO ACTIVATE TASK GROUPS PARALLELIZATION use the command line flag: -ntg <nt> where <nt> is the number of task groups; good values could be 2, 4, 8 As an example, if the z dimension of the fft grid is 200, and you want to run on 400 cores, in order to balance the load of the fft you need to use at least two task groups: mpirun -np 400 ./pw.x -ntg 2 -input myinput Most probably you can benefit of task group better scalability even if you run with much less cores, as in: mpirun -np 100 ./pw.x -ntg 2 -input myinput |
10:28 | cavazzon |
CPV/Makefile
1.115 CPV/fft.f90 1.26 CPV/runcp.f90 1.49 | - BUG FIX for task groups, It could came out when number of bands was not a multiple of the number of processors and gruop. Most probably this is the bug that was pointed out by Konstantin Kudin some time ago - fft task groups driver replaced by the common CP/PW driver in Module |
10:22 | cavazzon |
Modules/Makefile
1.89 Modules/fft_parallel.f90 1.1 Modules/make.depend 1.48 | - new module fft_parallel for CP/PW common fft drivers using data structures - Now contains only the common driver for task group fft |
2007-12-24 | |||
10:26 | cavazzon |
PW/data_structure.f90
1.31 PW/startup.f90 1.35 PW/vloc_psi.f90 1.8 | - changes required to implement task groups fft parallelization |
10:21 | cavazzon |
CPV/chargedensity.f90
1.36 CPV/cp_interfaces.f90 1.15 CPV/cplib.f90 1.172 CPV/fromscra.f90 1.52 CPV/main.f90 1.56 CPV/mainvar.f90 1.31 CPV/nl_base.f90 1.25 CPV/potentials.f90 1.51 CPV/restart_sub.f90 1.66 | - clean-up, there was still two version of rhoofr, now only one remains |
10:18 | cavazzon |
CPV/ortho.f90
1.37 CPV/ortho_base.f90 1.43 | - more blas calls, performance improvement |
2007-12-23 | |||
10:45 | cavazzon |
CPV/ortho_base.f90
1.42 | - clean-up, added blas calls in place of fortran loops |
2007-12-21 | |||
14:02 | giannozz |
examples/environment_variables
1.11 | Unwanted commit reverted |
13:59 | giannozz |
examples/environment_variables
1.10 examples/example01/reference/al.band.cg.out 1.18 examples/example01/reference/al.band.david.out 1.19 examples/example01/reference/al.scf.cg.out 1.17 examples/example01/reference/al.scf.david.out 1.17 examples/example01/reference/cu.band.cg.out 1.18 examples/example01/reference/cu.band.david.out 1.19 examples/example01/reference/cu.bands.out 1.7 examples/example01/reference/cu.scf.cg.out 1.16 examples/example01/reference/cu.scf.david.out 1.17 examples/example01/reference/ni.band.cg.out 1.18 examples/example01/reference/ni.band.david.out 1.19 examples/example01/reference/ni.scf.cg.out 1.16 examples/example01/reference/ni.scf.david.out 1.17 examples/example01/reference/si.band.cg.out 1.18 examples/example01/reference/si.band.david.out 1.19 examples/example01/reference/si.bands.out 1.6 examples/example01/reference/si.scf.cg.out 1.17 examples/example01/reference/si.scf.david.out 1.17 examples/example02/reference/c.phG.out 1.16 examples/example02/reference/c.scf.out 1.18 examples/example02/reference/ni.phX.out 1.17 examples/example02/reference/ni.scf.out 1.18 examples/example02/reference/si.nscfXsingle.out 1.18 examples/example02/reference/si.phG.out 1.16 examples/example02/reference/si.phX.out 1.16 examples/example02/reference/si.phXsingle.out 1.16 examples/example02/reference/si.scf.out 1.18 examples/example03/reference/al001.mm.out 1.21 examples/example03/reference/al001.rx.out 1.19 examples/example03/reference/co.rx.out 1.18 examples/example04/reference/si.md2.out 1.18 examples/example04/reference/si.md2_G3X.out 1.18 examples/example04/reference/si.md8.out 1.18 examples/example05/reference/si.band.out 1.17 examples/example05/reference/si.pp_rho.out 1.16 examples/example05/reference/si.scf.out 1.17 examples/example06/reference/alas.freq 1.16 examples/example06/reference/alas.ph.out 1.18 examples/example06/reference/alas.phdos 1.16 examples/example06/reference/alas.scf.out 1.19 examples/example06/reference/matdyn.modes 1.16 examples/example07/reference/al.elph.out 1.17 examples/example07/reference/al.scf.fit.out 1.7 examples/example07/reference/al.scf.out 1.17 examples/example07/reference/lambda 1.7 examples/example08/reference/ni.dos 1.8 examples/example08/reference/ni.dos.out 1.17 examples/example08/reference/ni.fs.bxsf 1.5 examples/example08/reference/ni.pdos.out 1.15 examples/example08/reference/ni.pdos_atm#1(Ni)_wfc#2(d) 1.10 examples/example08/reference/ni.scf.out 1.17 examples/example09/reference/ch4.nm.out 1.5 examples/example09/reference/ch4.scf.out 1.5 examples/example09/reference/dynmat.out 1.7 examples/example09/reference/sih4.dyn.out 1.11 examples/example09/reference/sih4.nm.out 1.13 examples/example09/reference/sih4.scf.out 1.15 examples/example10/reference/BP.out 1.17 examples/example10/reference/chg.out 1.17 examples/example11/reference/O.out 1.19 examples/example11/reference/O_gamma.out 1.16 examples/example11/reference/al.out 1.18 examples/example12/reference/AlwireAl.cond.out 1.14 examples/example12/reference/AlwireH.cond.out 1.15 examples/example12/reference/AlwireH.scf.out 1.18 examples/example12/reference/al.cond.out 1.14 examples/example12/reference/al.scf.out 1.18 examples/example12/reference/alwire.cond.out 1.14 examples/example12/reference/alwire.scf.out 1.18 examples/example12/reference/alwire1.scf.out 1.14 examples/example12/reference/bands.al.im 1.14 examples/example12/reference/bands.alwire.im 1.14 examples/example12/reference/bands.ni_down.im 1.14 examples/example12/reference/ni.cond.out 1.14 examples/example12/reference/ni.scf.out 1.18 examples/example13/reference/cu.band.out 1.20 examples/example13/reference/cu.cg.out 1.20 examples/example13/reference/cu.scf.out 1.19 examples/example13/reference/fe.angl.out 1.20 examples/example13/reference/fe.band.out 1.20 examples/example13/reference/fe.pen.out 1.21 examples/example13/reference/fe.scf.out 1.20 examples/example13/reference/fe.total.out 1.17 examples/example13/reference/ni.band.out 1.20 examples/example13/reference/ni.scf.out 1.20 examples/example13/reference/o2.relax.out 1.21 examples/example14/reference/si.anh_G 1.14 examples/example14/reference/si.anh_X 1.14 examples/example14/reference/si.d3G.out 1.15 examples/example14/reference/si.d3X.out 1.15 examples/example14/reference/si.nscf.out 1.15 examples/example14/reference/si.phG.out 1.13 examples/example14/reference/si.phX.out 1.13 examples/example14/reference/si.scf.out 1.15 examples/example15/reference/alas.dynG 1.11 examples/example15/reference/alas.ph.out 1.9 examples/example15/reference/alas.scf.out 1.16 examples/example16/reference/AlAs110.pp_stm+.out 1.15 examples/example16/reference/AlAs110.pp_stm-.out 1.15 examples/example16/reference/AlAs110re.nonscf.out 1.17 examples/example16/reference/AlAs110re.scf.out 1.18 examples/example17/reference/H2+H-cp.out 1.6 examples/example17/reference/H2+H-cp.path 1.6 examples/example17/reference/H2+H.axsf 1.19 examples/example17/reference/H2+H.dat 1.20 examples/example17/reference/H2+H.int 1.19 examples/example17/reference/H2+H.out 1.22 examples/example17/reference/H2+H.path 1.18 examples/example17/reference/H2+H.xyz 1.19 examples/example17/reference/asymmetric_H2+H.axsf 1.17 examples/example17/reference/asymmetric_H2+H.dat 1.18 examples/example17/reference/asymmetric_H2+H.int 1.18 examples/example17/reference/asymmetric_H2+H.out 1.22 examples/example17/reference/asymmetric_H2+H.path 1.18 examples/example17/reference/asymmetric_H2+H.xyz 1.17 examples/example17/reference/symmetric_H2+H.axsf 1.16 examples/example17/reference/symmetric_H2+H.dat 1.17 examples/example17/reference/symmetric_H2+H.int 1.17 examples/example17/reference/symmetric_H2+H.out 1.22 examples/example17/reference/symmetric_H2+H.path 1.18 examples/example17/reference/symmetric_H2+H.xyz 1.16 examples/example18/reference/sio2.cp.restart.out 1.10 examples/example18/reference/sio2.cp.start.out 1.12 examples/example18/reference/sio2.vc-cp.out 1.13 examples/example18/reference/sio2.vc-cp.restart.out 1.13 examples/example19/reference/h2o-mol1.out 1.24 examples/example19/reference/h2o-mol2.out 1.25 examples/example19/reference/h2o-mol3.out 1.25 examples/example20/reference/nh3.out 1.21 examples/example21/reference/h2o-32.out 1.15 examples/example21/reference/h2o-64.out 1.14 examples/example22/reference/bands.pt.im 1.9 examples/example22/reference/pt.bands.out 1.5 examples/example22/reference/pt.cond.out 1.12 examples/example22/reference/pt.cond_t.out 1.6 examples/example22/reference/pt.nscf.out 1.19 examples/example22/reference/pt.nscf_ph.out 1.3 examples/example22/reference/pt.ph.out 1.3 examples/example22/reference/pt.phX.out 1.3 examples/example22/reference/pt.scf.out 1.19 examples/example22/reference/pt.scf_ph.out 1.3 examples/example22/reference/pt.tet.out 1.14 examples/example22/reference/pt4.out 1.6 examples/example23/reference/h2o.efield.out 1.22 examples/example23/reference/h2o.wannier.out 1.20 examples/example24/reference/ni.nscf.out 1.2 examples/example24/reference/ni.phG.out 1.2 examples/example24/reference/ni.phX.out 1.2 examples/example24/reference/ni.scf.out 1.2 examples/example24/reference/ni_so.nscf.out 1.2 examples/example24/reference/ni_so.phG.out 1.2 examples/example24/reference/ni_so.phX.out 1.2 examples/example24/reference/ni_so.scf.out 1.2 examples/example24/reference/pt.nscf.out 1.2 examples/example24/reference/pt.phG.out 1.2 examples/example24/reference/pt.phX.out 1.2 examples/example24/reference/pt.scf.out 1.2 examples/example25/reference/feo_LDA.out 1.16 examples/example25/reference/feo_LDA_again.out 1.16 examples/example25/reference/feo_standard.out 1.16 examples/example25/reference/feo_user_ns.out 1.16 examples/example25/reference/feo_wannier.out 1.16 examples/example25/reference/pmw.out 1.14 examples/example27/reference/c4h6.cp.metaGGA.out 1.10 examples/example27/reference/c4h6.pw.metaGGA.out 1.2 examples/example29/reference/si2.ensemble-dyn.out 1.9 | Most examples updated |
13:40 | cavazzon |
Modules/mp_global.f90
1.25 Modules/task_groups.f90 1.18 | - change required to implement task_groups fft parallelization in PW |
09:36 | cavazzon |
Modules/dspev_drv.f90
1.3 Modules/fft_base.f90 1.39 | - parallel performance improvement |
09:24 | cavazzon |
Modules/mp_base.f90
1.3 | - Bug fix, wrong behaviour of some driveris for parallel code executed using only one proc. |
09:21 | giannozz |
TODO
1.94 | Updated - notice the new bug! |
09:20 | giannozz |
VdW/ch_psi_all.f90
1.4 VdW/dvpsi_e.f90 1.6 VdW/solve_e.f90 1.11 | Minor changes - will not solve the problem |
2007-12-20 | |||
15:46 | dalcorso |
atomic/compute_q_3bess.f90
1.1 | Missing routine in previous commit. |
15:36 | dalcorso |
atomic/Makefile
1.53 atomic/chargeps.f90 1.9 atomic/compute_chi.f90 1.17 atomic/descreening.f90 1.20 atomic/find_qi.f90 1.12 atomic/gener_pseudo.f90 1.36 atomic/ld1_readin.f90 1.67 atomic/newd_at.f90 1.10 atomic/pseudo_q.f90 1.2 atomic/read_pseudoupf.f90 1.24 atomic_doc/INPUT_LD1 1.44 | PAW Q pseudization could not work in the US-PP case. Substituted with a different pseudization in the US case (still experimental). |
10:17 | giannozz |
Modules/bfgs_module.f90
1.64 | function scnorm does not need to be defined real in the calling routine because it is in a module; if it is, some compilers may assume it is an external routine and not find it. Or at least, this is my understanding. I hope no compiler will assume it is single precision... |
2007-12-19 | |||
18:45 | giannozz |
Doc/INPUT_PW
1.108 | Typo (courtesy of Derek Stewart) |
17:47 | giannozz |
GIPAW/make.depend
1.15 Gamma/a_h.f90 1.19 Gamma/cgsolve.f90 1.12 Gamma/dvpsi_e.f90 1.19 Gamma/dvpsi_kb.f90 1.23 Gamma/h_h.f90 1.12 Gamma/make.depend 1.17 Gamma/rhod2vkb.f90 1.19 Gamma/solve_e.f90 1.16 Gamma/solve_ph.f90 1.19 PH/make.depend 1.33 PP/make.depend 1.27 PW/Makefile 1.186 PW/becmod.f90 1.10 PW/ccalbec.f90 1.12 PW/ccalbec_nc.f90 1.5 PW/make.depend 1.86 PW/pw_gemm.f90 1.9 PW/pw_restart.f90 1.86 PW/read_file.f90 1.66 VdW/h_psiq.f90 1.4 VdW/solve_e.f90 1.10 | Final (?) calbec cleanup, update of make.depend files |
17:20 | giannozz |
PW/pw_restart.f90
1.85 | Previous commit was quite wrong. Compatibility with file produced by the previous version (3.2) re-introduced: please do not forget it. |
15:22 | giannozz |
PW/pw_restart.f90
1.84 | Return code (ierr) was not always initialized. This can be a source of strange problems with compilers that do not initialize variables to 0. |
14:41 | degironc |
Modules/bfgs_module.f90
1.63 Modules/cell_base.f90 1.51 Modules/input_parameters.f90 1.154 Modules/read_namelists.f90 1.165 PW/input.f90 1.231 PW/move_ions.f90 1.67 atomic/Makefile 1.52 examples/VCSexample/run_example 1.2 examples/VCSexample/reference/As.bfgs00.out 1.1 examples/VCSexample/reference/As.bfgs500.out 1.1 | bfgs minimization has been added to the vc-relax calculation. Scaled (crystal) coordinates (+ cell if needed) are used in the relazation. In the normal case it shouls behave exactly as usual. CVSexample has been updated adding an example for this feature... Once reasonably tested and robust it may be better to move these cases in exanple03 that contains other relaxation examples. |
14:07 | dalcorso |
atomic/ascheqps.f90
1.21 | Bug fix. In unfortunate cases the routine used a non initialized variable. (Thanks to L. Paulatto). |
2007-12-18 | |||
22:31 | giannozz |
PH/add_dkmds.f90
1.13 PH/add_for_charges.f90 1.16 PH/addusdbec.f90 1.12 PH/addusdbec_nc.f90 1.3 PH/cch_psi_all.f90 1.2 PH/ch_psi_all.f90 1.10 PH/compute_becalp.f90 1.10 PH/dhdrhopsi.f90 1.9 PH/drhodv.f90 1.14 PH/dvpsi_e.f90 1.27 PH/dynmat_us.f90 1.20 PH/h_psiq.f90 1.11 PH/localdos.f90 1.21 PH/pcgreen.f90 1.6 PH/phq_init.f90 1.38 PH/print_clock_ph.f90 1.10 PH/raman_mat.f90 1.6 PH/solve_e.f90 1.55 PH/solve_e_fpol.f90 1.9 PH/solve_linter.f90 1.61 | Almost final "becmod" cleanup |
21:40 | giannozz |
VdW/solve_e.f90
1.9 | Oops...wasn't even compiling |
21:30 | giannozz |
PP/pw2casino.f90
1.48 clib/stack.c 1.2 | Small changes |
21:29 | giannozz |
VdW/ch_psi_all.f90
1.3 VdW/dvpsi_e.f90 1.5 VdW/print_clock_vdw.f90 1.3 VdW/solve_e.f90 1.8 GIPAW/apply_vel.f90 1.7 GIPAW/efg.f90 1.9 GIPAW/g_tensor_crystal.f90 1.17 D3/ch_psi_all2.f90 1.8 D3/print_clock_d3.f90 1.5 GIPAW/gipaw_module.f90 1.26 GIPAW/suscept_crystal.f90 1.18 | More "calbec" cleanup - PLEASE TEST |
2007-12-14 | |||
15:49 | cavazzon |
Modules/fft_base.f90
1.38 | - added a fully non blocking version of scatter, not based on ALLTOALL!
It should be better on switched networks like infiniband, ethernet and myrinet,
whereas the ALLTOALL based version should be better on networks
with a given topology, like on bluegene and cray machines. To enable the fully non blocking scatter use the preprocessor macro: -D__NONBLOCKING_FFT |
14:22 | paulatto |
Modules/make.depend
1.47 Modules/read_upf.f90 1.24 Modules/uspp.f90 1.34 PH/make.depend 1.32 PW/allocate_fft.f90 1.26 PW/allocate_nlpot.f90 1.42 PW/electrons.f90 1.175 PW/init_us_1.f90 1.56 PW/make.depend 1.85 PW/mix_rho.f90 1.80 PW/paw_init.f90 1.15 PW/paw_onecenter.f90 1.12 PW/scf_mod.f90 1.17 atomic/atomic_paw.f90 1.25 atomic/make.depend 1.22 | Trying to simplify paw self-consistency I have put becsum into the scf type, this requires a bit of a hack. Symmetrization of becsum simplified a bit introducing mapping to "triangular" composite index. Read upf now uses default (*) format for paw part. |
11:23 | cavazzon |
Modules/ptoolkit.f90
1.55 | - added error check (ierr/=0) for all mpi calls. - added calls to mpi_request_free for non blocking communications, to be sure that none of the internal MPI objects is kept allocated. |
11:12 | cavazzon |
CPV/ortho_base.f90
1.41 | some MPIs (like OpenMPI) the first time they call a collective mpi routine take much more time than the calls that follows, because of initialization activities. Then, where performances are evaluated, a dummy call to the parallel subroutine has been added before the timed one. |
10:36 | giannozz |
PP/Makefile
1.171 PP/plotband.f90 1.27 PP/plotproj.f90 1.3 PP/plotrho.f90 1.22 PP/pw2casino.f90 1.47 | 1) added compilation of epsilon.x by default. Maybe we should consider as well removing compilation of seldom-used or obsolescent programs: pw_export, pw2gw, pw2casino, voronoy, dipole, are likely candidates. 2) removed any dependence on modules on some simple programs so that the executable is a few Kb instead of many Mb. 3) minor changes to pw2casino (Dario) |
08:28 | dalcorso |
atomic/compute_phi.f90
1.22 | Cleanup. |
2007-12-12 | |||
17:40 | giannozz |
PH/punch_plot_e.f90
1.19 | Fixed crash in punch_plot_e in lsda case (Kostya) punch_plot_ph and punch_plot_e (two very similar routines, by the way) are called if variable 'fildrho' is set. This is a bad idea because variable 'fildrho' is also used for completely different purposes, in particular for Raman calculation. This should be fixed sooner or later. |
17:22 | giannozz |
PW/electrons.f90
1.174 | Minor change to LDA+U output suggested by MC |
10:59 | giannozz |
configure
1.159 configure.ac 1.140 install/configure 1.159 install/configure.ac 1.140 | Static linkng option for g95 as well |
09:53 | giannozz |
TODO
1.93 configure 1.158 configure.ac 1.139 install/configure 1.158 install/configure.ac 1.139 | TODO updated, static option added for gfortran |
09:52 | giannozz |
Doc/BUGS
1.33 | Updated |
09:52 | giannozz |
PW/electrons.f90
1.173 | Fake LDA+U output appearing after yesterday's commit removed |
09:30 | dalcorso |
PH/phq_summary.f90
1.28 PW/summary.f90 1.65 | If there are more than 10000 k points, write on output their coordinates only if verbosity='high'. |
2007-12-11 | |||
22:45 | degironc |
Modules/make.depend
1.46 Modules/paw_variables.f90 1.11 Modules/uspp.f90 1.33 PH/make.depend 1.31 PH/phq_init.f90 1.37 PW/electrons.f90 1.172 PW/init_us_1.f90 1.55 PW/make.depend 1.84 PW/mix_rho.f90 1.79 PW/newd.f90 1.40 PW/paw_init.f90 1.14 PW/paw_onecenter.f90 1.11 PW/potinit.f90 1.54 PW/print_ks_energies.f90 1.2 PW/read_file.f90 1.65 PW/restart_in_ions.f90 1.28 PW/scf_mod.f90 1.16 PW/update_pot.f90 1.56 PWCOND/do_cond.f90 1.29 PWCOND/make.depend 1.16 atomic/ascheqps.f90 1.20 atomic/atomic_paw.f90 1.24 atomic/gener_pseudo.f90 1.35 | update of several PAW routines.
global auxiliary variable saved%v removed and replace by a smaller local array.
ddd_PAW has now the same indexing structure as becsum. miscellaneous: - defined undefined variable ze2=0 in ascheqps - ibnd_up/dw initialized in print_ks_energies.f90 |
18:43 | giannozz |
PH/q_points.f90
1.13 PW/ccalbec.f90 1.11 PW/electrons.f90 1.171 PW/make.depend 1.83 PW/setup.f90 1.131 PW/summary.f90 1.64 PW/write_ns.f90 1.15 | LDA+U output less verbose and less confusing (maybe). Minor changes here and there. |
17:06 | dalcorso |
PH/el_opt.f90
1.9 | Problem fix: Example 15 now seems to run with pools. |
15:51 | dalcorso |
PH/hdiag.f90
1.6 | Bug fix: now example 15 seems to work again. |
2007-12-06 | |||
16:42 | paulatto |
PW/electrons.f90
1.170 | There was one more assigment for scf_type not included in Cavazzoni commit; small (?) fix for paw. |
15:04 | cavazzon |
PW/h_psi.f90
1.30 | - workaround for PGI compiler |
13:20 | cavazzon |
PW/electrons.f90
1.169 PW/scf_mod.f90 1.15 | - blas like COPY routine added for scf_type, to replace default copy operator "=" - PGI was giving internal compiler error |
10:57 | ceresoli |
GIPAW/apply_vel.f90
1.6 GIPAW/ch_psi_all.f90 1.5 GIPAW/greenfunction.f90 1.7 GIPAW/h_psiq.f90 1.6 | <beta|psi> cleanup. (D.C.) |
10:43 | giannozz |
PW/Makefile
1.185 PW/c_bands.f90 1.89 PW/ccgdiagg.f90 1.23 PW/cegterg.f90 1.42 PW/make.depend 1.82 PW/rotate_wfc.f90 1.14 PW/rotate_wfc_k.f90 1.2 PW/rotate_wfc_nc.f90 1.8 | Some cleanup in diagonalization routines |
10:07 | giannozz |
PP/add_shift_us.f90
1.6 PP/bands.f90 1.49 PP/compute_ppsi.f90 1.3 PP/local_dos.f90 1.32 PP/local_dos_mag.f90 1.5 PP/make.depend 1.26 PP/plan_avg.f90 1.25 PP/poormanwannier.f90 1.25 PP/projwfc.f90 1.69 PP/pw2casino.f90 1.46 PP/pw2wannier90.f90 1.35 PP/pw_export.f90 1.24 PP/sym_band.f90 1.13 PP/write_p_avg.f90 1.5 | More <beta|psi> cleanup |
09:59 | cavazzon |
configure
1.157 install/configure 1.157 | - fix for ftn cray xt4 compiler WARNING autoconf 2.59 generates a broken configure on cray xt4 systems! |
09:24 | giannozz |
PW/make.depend
1.81 PW/update_pot.f90 1.55 | Reduction of memory usage in wavefunction extrapolation |
2007-12-05 | |||
16:39 | dalcorso |
PW/divide_class.f90
1.11 PW/divide_class_so.f90 1.8 | Bug fix: problems with D_4 group. (Contributed by M. Lazzeri) |
16:16 | dalcorso |
atomic/atomic_paw.f90
1.23 | Small changes just to avoid multiple output with several processors. |
14:14 | giannozz |
PW/add_vuspsi.f90
1.14 PW/add_vuspsi_nc.f90 1.6 PW/becmod.f90 1.9 PW/bp_c_phase.f90 1.42 PW/c_bands.f90 1.88 PW/c_phase_field.f90 1.18 PW/ccalbec.f90 1.10 PW/ccalbec_nc.f90 1.4 PW/compute_becsum.f90 1.3 PW/dndepsilon.f90 1.26 PW/force_hub.f90 1.30 PW/force_us.f90 1.27 PW/h_1psi.f90 1.10 PW/h_epsi_her_apply.f90 1.8 PW/h_epsi_her_set.f90 1.14 PW/h_psi.f90 1.29 PW/make.depend 1.80 PW/orthoatwfc.f90 1.29 PW/print_clock_pw.f90 1.32 PW/pw_gemm.f90 1.8 PW/s_1psi.f90 1.11 PW/s_psi.f90 1.20 PW/stres_us.f90 1.27 PW/sum_band.f90 1.65 PW/update_pot.f90 1.54 | New interface "calbec" for calculation of <beta|psi>. Less clumsy than the previous ones, might be useful the day such arrays will be distributed. Allows calculation of overlap matrices as well. Requires properly dimensioned arrays on input! old routines ccalbec, ccalbec_nc, pw_gemm are still there. Also: minor bug in Berry phase fixed, I think (the various npw, npw0, npw1 were inconsistently used; electric field was not affected). Please check for collateral damages. |
14:09 | paulatto |
PW/mix_rho.f90
1.78 | Now it should work again... sorry. |
09:55 | paulatto |
PW/mix_rho.f90
1.77 | Call to dpotrf removed |
2007-12-04 | |||
14:44 | paulatto |
PW/make.depend
1.79 | Dependencies updated for previous commit |
14:38 | paulatto |
PW/mix_rho.f90
1.76 | Fix on previous commit |
14:20 | paulatto |
CPV/make.depend
1.48 Modules/paw_variables.f90 1.10 Modules/read_upf.f90 1.23 PW/electrons.f90 1.168 PW/init_us_1.f90 1.54 PW/make.depend 1.78 PW/mix_rho.f90 1.75 PW/paw_init.f90 1.13 PW/paw_onecenter.f90 1.10 PW/scf_mod.f90 1.14 flib/dylmr2.f90 1.4 | A few modification aiming at the solution of PAW convergence problems, not yet definitive. Precision of dylmr2 increased a bit, maybe it's not necessary mix_rho messed up a bit, included the possibility to normalize mixing matrix (disabled by default) Added a currently unused function in paw_init to increase integration precision on the fly |
14:00 | dalcorso |
PWCOND/do_cond.f90
1.28 | Pwcond does not work with pools. Added a check to stop this case. |
09:40 | dalcorso |
PH/phonon.f90
1.59 PH/phq_readin.f90 1.64 | Problem fix: The option lnscf was not implemented with pools. |
09:36 | dalcorso |
PH/add_dkmds.f90
1.12 PH/add_for_charges.f90 1.15 PH/psidspsi.f90 1.14 | Problems with effective charges due to the noncollinear extension. |
09:31 | dalcorso |
PH/q_points.f90
1.12 | Problems with iq1 iq2 iq3. |
09:11 | degironc |
Doc/INPUT_PW
1.107 | reference for dipol correction corrected |
2007-12-03 | |||
16:29 | giannozz |
tests/README
1.9 tests/atom-lsda.ref 1.4 tests/atom-pbe.ref 1.5 tests/atom-sigmapbe.ref 1.5 tests/atom.ref 1.4 tests/berry.ref 1.3 tests/berry.ref2 1.3 tests/check-pw.x.j 1.10 tests/lattice-ibrav0-abc.ref 1.4 tests/lattice-ibrav0-cell_parameters+a.ref 1.4 tests/lattice-ibrav0-cell_parameters+celldm.ref 1.4 tests/lattice-ibrav0-cell_parameters.ref 1.4 tests/lattice-ibrav1-kauto.ref 1.4 tests/lattice-ibrav1.ref 1.4 tests/lattice-ibrav10-kauto.ref 1.4 tests/lattice-ibrav10.ref 1.4 tests/lattice-ibrav11-kauto.ref 1.4 tests/lattice-ibrav11.ref 1.4 tests/lattice-ibrav12-kauto.ref 1.4 tests/lattice-ibrav12.ref 1.4 tests/lattice-ibrav13-kauto.ref 1.4 tests/lattice-ibrav13.ref 1.4 tests/lattice-ibrav14-kauto.ref 1.4 tests/lattice-ibrav14.ref 1.4 tests/lattice-ibrav2-kauto.ref 1.4 tests/lattice-ibrav2.ref 1.4 tests/lattice-ibrav3-kauto.ref 1.4 tests/lattice-ibrav3.ref 1.4 tests/lattice-ibrav4-kauto.ref 1.4 tests/lattice-ibrav4.ref 1.4 tests/lattice-ibrav5-kauto.ref 1.4 tests/lattice-ibrav5.ref 1.4 tests/lattice-ibrav6-kauto.ref 1.4 tests/lattice-ibrav6.ref 1.4 tests/lattice-ibrav7-kauto.ref 1.4 tests/lattice-ibrav7.ref 1.4 tests/lattice-ibrav8-kauto.ref 1.4 tests/lattice-ibrav8.ref 1.4 tests/lattice-ibrav9-kauto.ref 1.4 tests/lattice-ibrav9.ref 1.4 tests/lda+U-noU.ref 1.2 tests/lda+U-user_ns.ref 1.2 tests/lda+U.ref 1.2 tests/lsda-cg.ref 1.4 tests/lsda-mixing_TF.ref 1.4 tests/lsda-mixing_localTF.ref 1.4 tests/lsda-mixing_ndim.ref 1.4 tests/lsda-nelup+neldw.ref 1.4 tests/lsda-tot_magnetization.ref 1.4 tests/lsda.ref 1.5 tests/lsda.ref2 1.4 tests/md.ref 1.4 tests/metaGGA.ref 1.3 tests/metadyn.ref 1.2 tests/metal-fermi_dirac.ref 1.4 tests/metal-gaussian.ref 1.4 tests/metal-tetrahedra.ref 1.4 tests/metal-tetrahedra.ref2 1.3 tests/metal.ref 1.4 tests/metal.ref2 1.3 tests/neb1-H2+H.ref 1.2 tests/neb2-H2+H-symm.ref 1.2 tests/neb3-H2+H-asym.ref 1.2 tests/noncolin-cg.ref 1.4 tests/noncolin-constrain_angle.ref 1.4 tests/noncolin-constrain_atomic.ref 1.4 tests/noncolin-constrain_total.ref 1.4 tests/noncolin.ref 1.5 tests/noncolin.ref2 1.4 tests/relax-damped.ref 1.4 tests/relax-pot_extrap1.ref 1.4 tests/relax-pot_extrap2.in 1.2 tests/relax-pot_extrap2.ref 1.4 tests/relax.ref 1.4 tests/relax2-bfgs_ndim3.ref 1.4 tests/relax2-wfc_extrapol1.ref 1.4 tests/relax2-wfc_extrapol2.ref 1.4 tests/relax2.ref 1.4 tests/scf-cg.ref 1.4 tests/scf-disk_io.ref 1.4 tests/scf-gamma.ref 1.4 tests/scf-k0.ref 1.4 tests/scf-kauto.ref 1.4 tests/scf-mixing_TF.ref 1.4 tests/scf-mixing_beta.ref 1.4 tests/scf-mixing_localTF.ref 1.4 tests/scf-mixing_ndim.ref 1.4 tests/scf-ncpp.ref 1.3 tests/scf-wf_collect.ref 1.4 tests/scf.ref 1.4 tests/scf.ref2 1.3 tests/spinorbit.ref 1.5 tests/spinorbit.ref2 1.3 tests/uspp-cg.ref 1.4 tests/uspp-mixing_TF.ref 1.4 tests/uspp-mixing_localTF.ref 1.4 tests/uspp-mixing_ndim.ref 1.4 tests/uspp-singlegrid.ref 1.5 tests/uspp.ref 1.5 tests/uspp.ref2 1.4 tests/uspp1-coulomb.ref 1.2 tests/uspp1.ref 1.3 tests/uspp2.ref 1.5 tests/vc-relax1.ref 1.3 tests/vc-relax2.ref 1.3 | Automated tests updated |
16:14 | umari |
PW/h_1psi.f90
1.9 PW/h_epsi_her_apply.f90 1.7 PW/h_epsi_her_set.f90 1.13 | Bugs in electric field with US pseudopotemtial or cg diagonalization corrected P.U. |
16:11 | giannozz |
PW/force_us.f90
1.26 | Error in previous commit fixed |
15:52 | giannozz |
PW/force_us.f90
1.25 PW/make.depend 1.77 PW/orthoatwfc.f90 1.28 PW/stres_us.f90 1.26 PW/sum_band.f90 1.64 | More cleanup (?) in <beta|psi> calculation |
13:31 | giannozz |
PW/becmod.f90
1.8 PW/c_bands.f90 1.87 PW/input.f90 1.230 PW/make.depend 1.76 PW/update_pot.f90 1.53 PW/wfcinit.f90 1.58 | Wavefunction extrapolation should work for all cases (not sure about PAW). Some cleanup in the allocation of bec(i,j) = <beta_i|psi_j> . |
08:40 | giannozz |
PH/phonon.f90
1.58 PH/q_points.f90 1.11 | single-q phonon calculation re-added (untested) |
2007-11-29 | |||
16:45 | giannozz |
Doc/INPUT_EFG
1.3 Doc/README 1.15 Doc/README.XT3 1.2 Doc/restart 1.5 | Documentation updated (moved, removed,...) |
15:42 | dalcorso |
atomic_doc/pseudo_library/LDA/REL/Cd.rel-pz-rrkjus.in
1.2 atomic_doc/pseudo_library/LDA/SR/Cd.pz-rrkjus.in 1.2 atomic_doc/pseudo_library/PBE/REL/Cd.rel-pbe-rrkjus.in 1.2 atomic_doc/pseudo_library/PBE/SR/Cd.pbe-rrkjus.in 1.2 | Pseudo_library update. |
15:39 | giannozz |
PW/bp_strings.f90
1.7 PW/kpoint_grid.f90 1.17 PW/pwcom.f90 1.128 PW/setup.f90 1.130 PWCOND/do_cond.f90 1.27 PH/matdyn.f90 1.3 PH/phq_setup.f90 1.36 PH/q_points.f90 1.10 | Variable 'time_reversal' added. It contains information that was already present but somewhat hidden. I hope that everything works as before (matdyn doesn't work with spin-orbit or noncolinear case, but I think it didn't already) but it is a good idea to check. The choice of a single q-point in phonon via iq1,iq2,iq3 is presently disabled. |
14:06 | dalcorso |
PW/newd.f90
1.39 PW/paw_init.f90 1.12 | Bug fix: problems mixing paw/nonpaw pseudopotentials. |
09:03 | giannozz |
PW/cdiaghg.f90
1.35 PW/rdiaghg.f90 1.25 | *diaghg is now split into three distinct subroutines: serial, parallel-distributed, parallel-not distributed. The latter was not used before (I think) and is not presently used (and maybe will never be, but I prefer not to throw it away yet) |
08:57 | dalcorso |
PW/paw_init.f90
1.11 | Bug fix: incorrect index. |
2007-11-26 | |||
13:52 | giannozz |
TODO
1.92 make.sys.in 1.39 install/make.sys.in 1.39 | Updated TODO lits - please have a look |
13:24 | ceresoli |
Modules/read_upf.f90
1.22 | Small change to continue using GIPAW reconstructions. (D.C.) |
13:23 | ceresoli |
examples/GIPAW_example/pseudo/C.pbe-tm-gipaw.UPF
1.2 examples/GIPAW_example/pseudo/H.pbe-tm-gipaw.UPF 1.2 examples/GIPAW_example/pseudo/O.pbe-tm-gipaw.UPF 1.2 examples/GIPAW_example/pseudo/Si.pbe-tm-gipaw.UPF 1.2 | GIPAW example updated. (D.C.) |
11:29 | ceresoli |
GIPAW/g_tensor_crystal.f90
1.16 GIPAW/gipaw_module.f90 1.25 | Small changes after scf_type. (D.C.) |
09:35 | degironc |
PW/cdiaghg.f90
1.34 PW/cegterg.f90 1.41 | updated clock names in the parallel case |
2007-11-23 | |||
17:35 | dalcorso |
atomic/read_pseudoupf.f90
1.23 | Improvements on yesterday commit. |
16:00 | giannozz |
Modules/clocks.f90
1.29 PW/cdiaghg.f90 1.33 PW/cegterg.f90 1.40 PW/h_psi.f90 1.28 PW/potinit.f90 1.53 PW/print_clock_pw.f90 1.31 PW/rdiaghg.f90 1.24 PW/realus.f90 1.23 PW/regterg.f90 1.25 PW/sum_band.f90 1.63 | Cleanup of cpu time printout; start_clock and stop_clock modified to avoid trouble if label is longer than expected |
10:02 | giannozz |
PW/Makefile
1.184 PW/c_bands.f90 1.86 PW/cgramg1.f90 1.18 PW/cinitcgg.f90 1.22 PW/complex_diis_module.f90 1.11 PW/diis_base.f90 1.5 PW/input.f90 1.229 PW/make.depend 1.75 PW/print_clock_pw.f90 1.30 PW/real_diis_module.f90 1.11 PW/rinitcgg.f90 1.5 PW/setup.f90 1.129 PW/summary.f90 1.63 PH/hdiag.f90 1.5 PH/make.depend 1.30 | More cleanup: subspace rotation specific for cg diagonalization replaced by the parallelized version. Diis removed. |
2007-11-22 | |||
21:57 | cavazzon |
PW/mix_rho.f90
1.74 PW/scf_mod.f90 1.13 | - workaround for PGI bug in some cases PGI (7.0 and 7.1) fails to compile properly the copy operator "=" for derived type containing pointers |
21:28 | giannozz |
Modules/control_flags.f90
1.75 PW/Makefile 1.183 PW/c_bands.f90 1.85 PW/ccgdiagg.f90 1.22 PW/cegterg.f90 1.39 PW/cinitcgg.f90 1.21 PW/h_1psi.f90 1.8 PW/h_psi.f90 1.27 PW/h_psi_meta.f90 1.4 PW/h_psi_nc.f90 1.3 PW/make.depend 1.74 PW/pwcom.f90 1.127 PW/regterg.f90 1.24 PW/rotate_wfc.f90 1.13 PW/rotate_wfc_nc.f90 1.7 PW/s_psi.f90 1.19 PW/s_psi_nc.f90 1.5 PW/wfcinit.f90 1.57 | Some cleanup in the various diagonalization routines, h_psi and s_psi. Note that both the electric enthalpy term and the noncollinear routines are called by h_psi and s_psi. Changes should be harmless. |
15:14 | giannozz |
CPV/Makefile
1.114 CPV/cglib.f90 1.33 CPV/dealloc.f90 1.18 CPV/guess.f90 1.23 CPV/input.f90 1.147 CPV/make.depend 1.47 | Fixed yesterday's compilation problem: guess.f90 removed, para_dgemm re-added (to cglib, only place where it is used) |
14:22 | giannozz |
D3/d3toten.f90
1.17 D3/make.depend 1.16 GIPAW/gipaw_main.f90 1.9 Gamma/cg_readin.f90 1.37 Gamma/make.depend 1.16 Modules/control_flags.f90 1.74 PH/phonon.f90 1.57 PH/phq_readin.f90 1.63 PP/add_shift_cc.f90 1.14 PP/add_shift_us.f90 1.5 PP/dipole.f90 1.13 PP/do_initial_state.f90 1.9 PP/elf.f90 1.21 PP/local_dos.f90 1.31 PP/make.depend 1.25 PP/plan_avg.f90 1.24 PP/poormanwannier.f90 1.24 PP/projwfc.f90 1.68 PP/punch_plot.f90 1.38 PP/pw2casino.f90 1.45 PP/pw2gw.f90 1.11 PP/pw2wannier90.f90 1.34 PP/pw_export.f90 1.23 PP/start_postproc.f90 1.16 PP/stm.f90 1.24 PW/Makefile 1.182 PW/add_vuspsi.f90 1.13 PW/addusdens.f90 1.27 PW/addusforce.f90 1.25 PW/addusstress.f90 1.20 PW/allocate_fft.f90 1.25 PW/atomic_rho.f90 1.27 PW/c_bands.f90 1.84 PW/ccalbec.f90 1.9 PW/cgramg1.f90 1.17 PW/clean_pw.f90 1.52 PW/compute_becsum.f90 1.2 PW/electrons.f90 1.167 PW/exx.f90 1.26 PW/force_cc.f90 1.24 PW/force_corr.f90 1.20 PW/force_hub.f90 1.29 PW/force_us.f90 1.24 PW/forces.f90 1.26 PW/ggen.f90 1.19 PW/gradcorr.f90 1.30 PW/h_psi.f90 1.26 PW/h_psi_meta.f90 1.3 PW/input.f90 1.228 PW/interpolate.f90 1.11 PW/make.depend 1.73 PW/makov_payne.f90 1.5 PW/memory_report.f90 1.3 PW/mix_rho.f90 1.73 PW/new_ns.f90 1.29 PW/newd.f90 1.38 PW/orthoatwfc.f90 1.27 PW/paw_onecenter.f90 1.9 PW/pw_restart.f90 1.83 PW/pwcom.f90 1.126 PW/pwscf.f90 1.49 PW/rotate_wfc.f90 1.12 PW/rotate_wfc_gamma.f90 1.9 PW/rotate_wfc_k.f90 1.1 PW/rotate_wfc_nc.f90 1.6 PW/s_1psi.f90 1.10 PW/s_psi.f90 1.18 PW/scf_mod.f90 1.12 PW/set_rhoc.f90 1.29 PW/setlocal.f90 1.19 PW/setup.f90 1.128 PW/stres_cc.f90 1.23 PW/stres_har.f90 1.15 PW/stres_hub.f90 1.25 PW/stres_knl.f90 1.18 PW/stres_loc.f90 1.27 PW/stres_us.f90 1.25 PW/stress.f90 1.21 PW/sum_band.f90 1.62 PW/v_of_rho.f90 1.37 PW/vhpsi.f90 1.17 PW/vhpsi_nc.f90 1.6 PW/wfcinit.f90 1.56 VdW/check_v_eff.f90 1.9 VdW/eff_pot.f90 1.6 VdW/make.depend 1.11 VdW/start_vdw.f90 1.2 | Cleanup of wavefunction initialization. Since I wasted two hours hunting for a bug, before I realized that there were two copies of "gamma_only", I wasted two more hours to iuse a single value of "gamma_only" (the one oin control_flags). |
13:37 | dalcorso |
Modules/read_upf.f90
1.21 | Sorry. One missing routine in previous commit. |
11:14 | dalcorso |
Modules/pseudo_types.f90
1.32 atomic/read_pseudoupf.f90 1.22 | The atomic code can now test the PAW.UPF pseudopotentials. |
10:47 | paulatto |
Modules/pseudo_types.f90
1.31 | pawset%augfun and pawset%augmom were allocated more than necessary. |
2007-11-21 | |||
20:45 | giannozz |
Modules/control_flags.f90
1.73 Modules/dspev_drv.f90 1.2 Modules/input_parameters.f90 1.153 Modules/make.depend 1.45 Modules/ptoolkit.f90 1.54 Modules/read_namelists.f90 1.164 Modules/zhpev_drv.f90 1.2 PW/cdiagh.f90 1.26 PW/cdiaghg.f90 1.32 PW/cegterg.f90 1.38 PW/input.f90 1.227 PW/make.depend 1.72 PW/rdiagh.f90 1.7 PW/rdiaghg.f90 1.23 PW/regterg.f90 1.23 PW/rotate_wfc.f90 1.11 PW/rotate_wfc_gamma.f90 1.8 PW/rotate_wfc_nc.f90 1.5 PW/setup.f90 1.127 | Old parallel subspace diagonalization (with matrix not distributed) removed |
15:49 | giannozz |
README
1.27 README.configure 1.12 configure 1.156 configure.ac 1.138 Doc/CREDITS 1.23 Doc/INPUT_PP 1.10 Doc/INPUT_PW 1.106 install/configure 1.156 install/configure.ac 1.138 | Doc + configure update |
14:41 | dalcorso |
Modules/read_upf.f90
1.20 atomic_doc/all-electron/clean.sh 1.2 | Small change. Old pseudopotentials generated by ld1 in UPF format can be tested again. |
10:39 | paulatto |
D3/Makefile
1.130 GIPAW/Makefile 1.20 Gamma/Makefile 1.141 Modules/Makefile 1.88 Modules/make.depend 1.44 Modules/pseudo_types.f90 1.30 Modules/read_paw.f90 1.29 Modules/read_upf.f90 1.19 PH/Makefile 1.155 PH/make.depend 1.29 PP/Makefile 1.170 PP/make.depend 1.24 PW/Makefile 1.181 PW/make.depend 1.71 PW/paw_init.f90 1.10 PW/paw_onecenter.f90 1.8 PW/read_pseudo.f90 1.27 PWCOND/Makefile 1.107 PWCOND/make.depend 1.15 VdW/Makefile 1.20 atomic/Makefile 1.51 atomic/atomic_paw.f90 1.22 atomic/ld1_readin.f90 1.66 atomic/ld1_writeout.f90 1.22 atomic/make.depend 1.21 atomic/read_pseudoupf.f90 1.21 flib/simpsn.f90 1.10 | Fixes: ld1 test of upf types was not working anymore (same as reason as CP). Mods: removed read_paw module and .PAW temporary format support. Makefiles and make.depend updated accordingly. Fixes in ld1: test of upf types was not working anymore (same as reason as CP), added deallocation of pawsetup. As testing of PAW without generation may not work yet I have put a big error for it. Other: simpson_cp90 was pretending to be simpson in error messages |
2007-11-20 | |||
17:44 | giannozz |
PW/clean_pw.f90
1.51 PW/mix_rho.f90 1.72 Modules/basic_algebra_routines.f90 1.22 Modules/paw_variables.f90 1.9 include/defs.h.README 1.22 | gfortran hacks - not nice but not too invasive either |
17:43 | cavazzon |
PW/setup.f90
1.126 PW/input.f90 1.226 | - if nproc_pool >= 4 then diagonalization='david' is equivalent to diagonalization='david+distpara' to force serial algorithm use diagonalization='david+serial' |
14:36 | paulatto |
atomic/ld1_writeout.f90
1.21 PW/paw_onecenter.f90 1.7 atomic/write_upf.f90 1.21 | Minor fixes |
13:23 | paulatto |
PW/paw_init.f90
1.9 | Introduced nullify: now checks for association should work correctly. |
12:55 | cavazzon |
CPV/read_pseudo.f90
1.72 | - fix in read pseudo, upf grid component associated to atomic grid |
11:13 | paulatto |
CPV/read_pseudo.f90
1.71 | Recent modifications caused bug when using non-upf pseudopotential. Now I'll check if it happens elesewhere... |
10:14 | giannozz |
Modules/make.depend
1.43 Modules/read_paw.f90 1.28 Modules/upf_to_internal.f90 1.13 Modules/uspp.f90 1.32 | Obsolete variable tvanp removed |
09:58 | dalcorso |
PW/compute_qdipol.f90
1.6 | The same logic of init_us_1 exported in compute_qdipol. |
09:27 | paulatto |
PW/paw_init.f90
1.8 | Proper deallocate added |
09:11 | dalcorso |
PH/Makefile
1.154 PH/compute_becsum.f90 1.14 PH/compute_becsum_ph.f90 1.1 PH/drho.f90 1.18 PH/phq_init.f90 1.36 PH/phq_readin.f90 1.62 PP/postproc.f90 1.33 PW/Makefile 1.180 PW/compute_becsum.f90 1.1 PW/paw_init.f90 1.7 PW/read_file.f90 1.64 PWCOND/Makefile 1.106 PWCOND/do_cond.f90 1.26 PWCOND/openfil_cond.f90 1.1 | Added the possibility to use paw pseudopotentials in PWCOND. (Still experimental). |
08:27 | dalcorso |
PP/add_shift_us.f90
1.4 PP/local_dos.f90 1.30 | tvanp --> upf%tvanp. |
08:23 | dalcorso |
PP/addusdens1d.f90
1.16 PP/bands.f90 1.48 PP/cgracsc.f90 1.9 PP/compute_sigma_avg.f90 1.6 PP/local_dos1d.f90 1.17 PP/local_dos_mag.f90 1.4 PP/pw2wannier90.f90 1.33 | tvanp --> upf%tvanp. |
2007-11-19 | |||
16:20 | paulatto |
Modules/atom.f90
1.13 Modules/exc_t.f90 1.2 Modules/make.depend 1.42 Modules/paw_variables.f90 1.8 Modules/pseudo_types.f90 1.29 Modules/radial_grids.f90 1.8 Modules/read_paw.f90 1.27 Modules/read_upf.f90 1.18 Modules/upf_to_internal.f90 1.12 Modules/vxc_t.f90 1.2 PP/make.depend 1.23 PW/electrons.f90 1.166 PW/init_us_1.f90 1.53 PW/make.depend 1.70 PW/paw_init.f90 1.6 PW/paw_onecenter.f90 1.6 PW/print_clock_pw.f90 1.29 PW/read_pseudo.f90 1.26 PW/summary.f90 1.62 atomic/atomic_paw.f90 1.21 atomic/ld1_writeout.f90 1.20 atomic/make.depend 1.20 atomic/write_upf.f90 1.20 | A lot of little improvements and little new features have been added to PAW routines, actually results should be the same, and execution time should be a lot shorter. * each atom type now integrated to a different max(l) * max(l) tuned in order to exclude the non local channel of pseudo- potential, if it's empty * several implementation optimization * all occurences of ALLOCATABLE changed to POINTER inside derived types * added original Bloechl shape for augmentation charge, at the moment it is not useful but if someone wants to implement analylitical correction to overlaps... * PAW now uses UPF format, the format is still being tested: it will probably change a bit in the near future * as a consequence radial grids are now pointed from upf type and can be updated directly in read_upf, upf_to_internal don't have to set the grid anymore (at the moment only for pseudos read from upf files) * added a non-destructive check for abs(zeta)>1. in vxc_t LP |
15:04 | cavazzon |
Modules/pseudo_types.f90
1.28 | - ALLOCATABLE members in paw_in_upf type substituted with POINTERS. It is too early for this language feature (it is in the 2003 revision of the standard) some compiler does not support it yet. - paw_in_upf was not properly nullified and deallocated as a member of pseudo_type |
14:51 | giannozz |
CPV/cprsub.f90
1.99 CPV/guess.f90 1.22 CPV/make.depend 1.46 Modules/make.depend 1.41 Modules/parameters.f90 1.35 Modules/paw_variables.f90 1.7 Modules/uspp.f90 1.31 PW/init_us_1.f90 1.52 PW/make.depend 1.69 PW/paw_onecenter.f90 1.5 | Minor cleanup; max number of species brought back to 10 |
13:39 | cavazzon |
GIPAW/Makefile
1.19 | - added file Modules/mp_base.o |
13:19 | cavazzon |
PW/para.f90
1.32 | - further mpi wrappers (parallel min and max) |
13:19 | cavazzon |
Modules/fft_base.f90
1.37 Modules/mp.f90 1.37 Modules/mp_base.f90 1.2 | - further mpi wrappers (parallel min and max) - use of DCOPY in fft_scatter is inefficient when using a large number of processors |
2007-11-18 | |||
21:19 | degironc |
examples/example27/run_example
1.8 | previous commit was wrong |
20:25 | degironc |
D3/d3_setup.f90
1.24 GIPAW/gipaw_module.f90 1.24 Gamma/cg_setup.f90 1.29 PH/dvanqq.f90 1.23 PH/phq_setup.f90 1.35 PP/punch_plot.f90 1.37 PP/pw2casino.f90 1.44 PP/work_function.f90 1.19 PW/addusforce.f90 1.24 PW/addusstress.f90 1.19 PW/allocate_fft.f90 1.24 PW/allocate_nlpot.f90 1.41 PW/clean_pw.f90 1.50 PW/electrons.f90 1.165 PW/force_corr.f90 1.19 PW/force_hub.f90 1.28 PW/hinit1.f90 1.12 PW/newd.f90 1.37 PW/potinit.f90 1.52 PW/pwcom.f90 1.125 PW/read_file.f90 1.63 PW/realus.f90 1.22 PW/restart_in_ions.f90 1.27 PW/save_in_electrons.f90 1.9 PW/scf_mod.f90 1.11 PW/set_vrs.f90 1.6 PW/stres_hub.f90 1.24 PW/update_pot.f90 1.52 PW/v_of_rho.f90 1.36 PW/vhpsi.f90 1.16 PW/vhpsi_nc.f90 1.5 PWCOND/poten.f90 1.14 VdW/eff_pot.f90 1.5 examples/example27/run_example 1.7 | also the scf potential is defined using the scf_type. then call to v_of_r has been simplified |
2007-11-17 | |||
14:32 | cavazzon |
CPV/Makefile
1.113 D3/Makefile 1.129 Gamma/Makefile 1.140 Modules/Makefile 1.87 Modules/make.depend 1.40 Modules/mp.f90 1.36 Modules/mp_base.f90 1.1 PH/Makefile 1.153 PP/Makefile 1.169 PW/Makefile 1.179 PW/make.depend 1.68 PW/para.f90 1.31 PWCOND/Makefile 1.105 VdW/Makefile 1.19 atomic/Makefile 1.50 atomic/make.depend 1.19 pwtools/Makefile 1.69 upftools/Makefile 1.34 | - new file mp_base.f90 containing mpi wrapper for block communications, like in it was in reduce sub of PW. This is to avoid large temporary array allocations in module mp.f90 (mp.f90 calls subs in mp_base.f90). On the other hands mp.f90 provide the general interfaces for different kind of data and data size checking. |
2007-11-16 | |||
17:54 | giannozz |
atomic_doc/README
1.7 atomic_doc/pseudo-gen.tex 1.5 | Documentation updated |
17:35 | giannozz |
Modules/input_parameters.f90
1.152 Modules/paw_variables.f90 1.6 PW/bp_c_phase.f90 1.41 PW/c_bands.f90 1.83 PW/c_phase_field.f90 1.17 PW/input.f90 1.225 PW/openfil.f90 1.37 PW/pwcom.f90 1.124 PW/pwscf.f90 1.48 PW/wfcinit.f90 1.55 | startingwfc='atomic-safe' was ignored (the variable was 6 characters!) Now it works (i.e. it does something, as opposed to doing nothing) with a more descriptive and less promising name: startingwfc='atomic+random' Some cleanup of Berry phase and electric fields stuff - shouldn't change anything. More descriptive message about surviving static dimensions. |
10:51 | giannozz |
README
1.26 README.cvs 1.8 README.install 1.34 TODO 1.91 | Documentation updated |
10:50 | ceresoli |
GIPAW/Makefile
1.18 GIPAW/make.depend 1.14 GIPAW/paw_gipaw.f90 1.4 | Temporary hack until GIPAW becomes more ``dynamic''. (D.C.) |
2007-11-14 | |||
11:39 | giannozz |
TODO
1.90 | To do ... |
10:06 | dalcorso |
PW/paw_init.f90
1.5 | Bug fix: upf(nt)%rho_atc is used by all processors in force_cc and cannot be deallocated. |
2007-11-13 | |||
17:42 | dalcorso |
Modules/pseudo_types.f90
1.27 Modules/read_upf.f90 1.17 PW/compute_qdipol.f90 1.5 PW/init_us_1.f90 1.51 atomic/Makefile 1.49 atomic/atomic_paw.f90 1.20 atomic/chargeps.f90 1.8 atomic/descreening.f90 1.19 atomic/gener_pseudo.f90 1.34 atomic/ld1_readin.f90 1.65 atomic/ld1inc.f90 1.37 atomic/newd_at.f90 1.9 atomic/pseudo_q.f90 1.1 atomic/read_pseudoupf.f90 1.20 atomic/write_upf.f90 1.19 atomic_doc/INPUT_LD1 1.43 atomic_doc/README 1.6 atomic_doc/all-electron/AAREADME 1.4 | The pseudization of the Q functions exported also to the US-PP. |
16:47 | degironc |
Gamma/dynmatcc.f90
1.22 Modules/uspp.f90 1.30 PH/dynmatcc.f90 1.15 PP/add_shift_cc.f90 1.13 PP/pw2casino.f90 1.43 PP/work_function.f90 1.18 | call of v_of_rho has been simplified using scf_type |
16:46 | degironc |
PW/electrons.f90
1.164 PW/force_cc.f90 1.23 PW/input.f90 1.224 PW/potinit.f90 1.51 PW/read_file.f90 1.62 PW/report_mag.f90 1.10 PW/restart_in_ions.f90 1.26 PW/scf_mod.f90 1.10 PW/set_rhoc.f90 1.28 PW/stres_cc.f90 1.22 PW/update_pot.f90 1.51 PW/v_of_rho.f90 1.35 | call to v_of_rho has been simplified using scf_type. |
15:15 | paulatto |
GIPAW/Makefile
1.17 GIPAW/gipaw_module.f90 1.23 GIPAW/init_gipaw_1.f90 1.3 GIPAW/make.depend 1.13 GIPAW/paw_gipaw.f90 1.3 Modules/make.depend 1.39 Modules/paw_variables.f90 1.5 Modules/pseudo_types.f90 1.26 Modules/read_paw.f90 1.26 PW/init_run.f90 1.30 PW/init_us_1.f90 1.50 PW/make.depend 1.67 PW/newd.f90 1.36 PW/paw_init.f90 1.4 PW/paw_onecenter.f90 1.4 | All pseudopotential data required for PAW is now dynamically allocated inside the upf structure. Parameters ndmx and nbrx are no more ne
cessary for PAW, the latter has been moved to GIPAW/gipaw_module.f90, as it is only used there. Added a little trick to free some memory after the initialization is completed (only for parallel .and. PAW, but similar method could be used for US too; is it worth the hassle?) Minor changes in paw_symmetrize (added parallel) and paw_newd. LP |
11:43 | cavazzon |
Modules/mp.f90
1.35 | - fixed the bug related to msglen in mp_get and mp_put |
2007-11-12 | |||
17:35 | paulatto |
Modules/read_paw.f90
1.25 | removed function still present in USE statement |
17:32 | paulatto |
tests/check-pw.x.j
1.9 | restored previous version |
17:31 | paulatto |
Modules/make.depend
1.38 Modules/paw_variables.f90 1.4 Modules/read_paw.f90 1.24 PW/make.depend 1.66 PW/paw_init.f90 1.3 tests/check-pw.x.j 1.8 | Step many of many: removed a log time unused array, there are still a few static arrays but they are much less memory greedy then the on
es I have removed today. read_paw has been cleaned up a lot. The various option to cut-off atomic functions has been removed as current one works well enough. make.depend updated again for some reason. |
17:19 | paulatto |
Modules/paw_variables.f90
1.3 Modules/pseudo_types.f90 1.25 Modules/read_paw.f90 1.23 PW/paw_onecenter.f90 1.3 | Step 2 of many: rho core and local potential moved to upf. |
16:24 | dalcorso |
atomic_doc/all-electron/u1.in
1.2 atomic_doc/all-electron/w.in 1.2 atomic_doc/pseudo-test/o.in 1.3 atomic_doc/pseudo-test/reference/al.out 1.6 atomic_doc/pseudo-test/reference/as.out 1.6 atomic_doc/pseudo-test/reference/ga.out 1.6 atomic_doc/pseudo-test/reference/ni.out 1.6 atomic_doc/pseudo-test/reference/o.out 1.2 atomic_doc/pseudo-test/reference/rh.out 1.6 atomic_doc/pseudo-test/reference/s.out 1.6 | Update of pseudo-test example. Small changes to all-electron inputs (use the default mesh). |
16:20 | paulatto |
Modules/paw_variables.f90
1.2 Modules/pseudo_types.f90 1.24 Modules/read_paw.f90 1.22 PW/electrons.f90 1.163 PW/init_us_1.f90 1.49 PW/newd.f90 1.35 PW/paw_init.f90 1.2 PW/paw_onecenter.f90 1.2 PW/read_file.f90 1.61 PW/read_pseudo.f90 1.25 PW/setup.f90 1.125 PW/summary.f90 1.61 | Step 1 of many: paw augmentation functions moved to upf structure (I apologise for the many check-ins I'll do, but I have to keep track of changes.) LP |
15:33 | paulatto |
PW/make.depend
1.65 PW/mix_rho.f90 1.71 | Small error slipped in previous commit. |
14:49 | paulatto |
D3/Makefile
1.128 GIPAW/Makefile 1.16 GIPAW/init_gipaw_1.f90 1.2 GIPAW/make.depend 1.12 GIPAW/paw_gipaw.f90 1.2 Gamma/Makefile 1.139 Modules/Makefile 1.86 Modules/grid_paw_variables.f90 1.7 Modules/make.depend 1.37 Modules/paw_variables.f90 1.1 Modules/read_paw.f90 1.21 Modules/uspp.f90 1.29 PH/Makefile 1.152 PH/make.depend 1.28 PH/phq_init.f90 1.35 PP/Makefile 1.168 PW/Makefile 1.178 PW/clean_pw.f90 1.49 PW/electrons.f90 1.162 PW/grid_paw_routines.f90 1.18 PW/hinit0.f90 1.20 PW/init_run.f90 1.29 PW/init_us_1.f90 1.48 PW/make.depend 1.64 PW/mix_rho.f90 1.70 PW/newd.f90 1.34 PW/paw_init.f90 1.1 PW/paw_onecenter.f90 1.1 PW/paw_xc.f90 1.4 PW/potinit.f90 1.50 PW/print_clock_pw.f90 1.28 PW/rad_paw_routines.f90 1.14 PW/rad_paw_trash.f90 1.6 PW/read_file.f90 1.60 PW/read_pseudo.f90 1.24 PW/setup.f90 1.124 PW/sum_band.f90 1.61 PW/summary.f90 1.60 PWCOND/Makefile 1.104 VdW/Makefile 1.18 atomic/Makefile 1.48 atomic/atomic_paw.f90 1.19 atomic/ld1_readin.f90 1.64 | Paw code moved around and unused functions removed; old grid_paw code removed.
This is the first step of code cleanup. Actually nothing should change. rad_paw_routines -> paw_onecenter (2 functions went to paw_init) grid_paw_variables -> paw_variables (with some additions from rad_paw_routines) grid_paw_routines -> paw_init (merged with 2 init functions from rad_paw) Probably there are a few random fixes around. Next step: remove ndmx and ntpx. LP |
14:38 | dalcorso |
atomic_doc/pseudo-gen/reference/al.out
1.7 atomic_doc/pseudo-gen/reference/as.out 1.8 atomic_doc/pseudo-gen/reference/o.out 1.8 atomic_doc/pseudo-gen/reference/pt.out 1.9 atomic_doc/pseudo-gen/reference/si_nc.out 1.6 atomic_doc/pseudo-gen/reference/si_nc_paw.out 1.6 | Update of pseudopotential generation examples. |
14:18 | dalcorso |
atomic_doc/all-electron/reference/ar.out
1.7 atomic_doc/all-electron/reference/c_oep.out 1.4 atomic_doc/all-electron/reference/cu.out 1.7 atomic_doc/all-electron/reference/cu1.out 1.7 atomic_doc/all-electron/reference/f.out 1.7 atomic_doc/all-electron/reference/fe.out 1.6 atomic_doc/all-electron/reference/h.out 1.7 atomic_doc/all-electron/reference/he.out 1.7 atomic_doc/all-electron/reference/mg.out 1.7 atomic_doc/all-electron/reference/ne_oep.out 1.4 atomic_doc/all-electron/reference/pt.out 1.7 atomic_doc/all-electron/reference/u.out 1.7 atomic_doc/all-electron/reference/u1.out 1.7 atomic_doc/all-electron/reference/w.out 1.7 | Update of atomic all-electron examples. The changes are due to a more accurate value for the speed of light, and different boundary conditions in the relativistic case. Previous results can be obtained by setting cau_fact=137.04 and xmin=-12. |
2007-11-10 | |||
15:07 | degironc |
PP/pw2casino.f90
1.42 PW/allocate_nlpot.f90 1.40 PW/clean_pw.f90 1.48 PW/electrons.f90 1.161 PW/force_hub.f90 1.27 PW/init_ns.f90 1.12 PW/make.depend 1.63 PW/mix_rho.f90 1.69 PW/new_ns.f90 1.28 PW/ns_adj.f90 1.6 PW/potinit.f90 1.49 PW/pw_restart.f90 1.82 PW/pwcom.f90 1.123 PW/read_file.f90 1.59 PW/restart_in_ions.f90 1.25 PW/scf_mod.f90 1.9 PW/stres_hub.f90 1.23 PW/sum_band.f90 1.60 PW/update_pot.f90 1.50 PW/v_of_rho.f90 1.34 PW/vhpsi.f90 1.15 PW/vhpsi_nc.f90 1.4 PW/write_ns.f90 1.14 examples/example25/run_example 1.6 | more changes in scf_mod. mix_rho is getting simpler and more transparent, scf_mod contains more stuff, but it should be rather simple. |
09:15 | dalcorso |
PH/adddvscf.f90
1.11 PH/addusdbec.f90 1.11 PH/addusdbec_nc.f90 1.2 PH/addusddens.f90 1.17 PH/addusddense.f90 1.12 PH/addusdynmat.f90 1.13 PH/addusldos.f90 1.13 PH/compute_alphasum.f90 1.13 PH/compute_becsum.f90 1.13 PH/drho.f90 1.17 PH/dvanqq.f90 1.22 PH/localdos.f90 1.20 PH/newdq.f90 1.16 PH/set_int12_nc.f90 1.2 PH/solve_e.f90 1.54 PH/solve_linter.f90 1.60 PH/zstar_eu_us.f90 1.16 | tvanp --> upf%tvanp. |
2007-11-09 | |||
17:30 | paulatto |
PW/rad_paw_routines.f90
1.13 | Removed call to get_enciroment_variables (which is not implemented in all compilers/libraries) |
16:26 | giannozz |
PW/mix_rho.f90
1.68 PW/scf_mod.f90 1.8 | g95 doesn't like 1) that a function inside a module is defined as 'real' when called by another function inside the module; 2) operations (AXPY) between unallocated objects |
13:00 | paulatto |
Modules/read_paw.f90
1.20 | A bit of cleanup |
12:54 | degironc |
PP/pw2casino.f90
1.41 PW/allocate_fft.f90 1.23 PW/clean_pw.f90 1.47 PW/electrons.f90 1.160 PW/make.depend 1.62 PW/mix_rho.f90 1.67 PW/potinit.f90 1.48 PW/read_file.f90 1.58 PW/restart_in_ions.f90 1.24 PW/scf_mod.f90 1.7 PW/sum_band.f90 1.59 PW/update_pot.f90 1.49 | scf_mod again |
12:46 | paulatto |
atomic/atomic_paw.f90
1.18 | Commented out very verbose debug code. |
12:45 | paulatto |
PW/grid_paw_routines.f90
1.17 PW/make.depend 1.61 PW/print_clock_pw.f90 1.27 PW/pwcom.f90 1.122 PW/rad_paw_routines.f90 1.12 PW/sum_band.f90 1.58 | Added routine to symmetrize becsum when PAW calculation is being performed. It still needs some test. As a collateral effect d1,d2 and d3 variables in modules symme (pwcom.f90) are now marked as TARGET. File make.depend updated accordingly. |
11:13 | dalcorso |
Modules/mp.f90
1.34 | Bug fix: a check on an unitialized variable caused random crashes in the parallel case. |
2007-11-08 | |||
17:29 | degironc |
PP/poormanwannier.f90
1.23 PW/electrons.f90 1.159 PW/make.depend 1.60 PW/mix_rho.f90 1.66 PW/scf_mod.f90 1.6 | more extensive chages to scf_mod and mix_rho + make.depend |
11:03 | giannozz |
PP/local_dos.f90
1.29 PP/postproc.f90 1.32 PP/punch_plot.f90 1.36 | Trivial changes to allow plotting spearately spin-up and spin-down ILDOS |
09:56 | dalcorso |
PP/atomic_wfc_nc_proj.f90
1.5 | Small change in the initial comment. |
09:29 | giannozz |
PW/dvloc_of_g.f90
1.10 PW/vloc_of_g.f90 1.11 | Coulombian (1/r) potential was missing the Zv factor |
2007-11-06 | |||
16:33 | giannozz |
PP/poormanwannier.f90
1.22 PP/projwfc.f90 1.67 | Not compiling |
15:28 | giannozz |
configure
1.155 install/configure 1.155 configure.ac 1.137 install/configure.ac 1.137 | Version number updated |
15:26 | giannozz |
PW/atomic_wfc.f90
1.23 PW/input.f90 1.223 PW/wfcinit.f90 1.54 | Added 'atomic-safe' starting wavefunction. Not sure it works, though. |
15:13 | ceresoli |
GIPAW/Makefile
1.15 GIPAW/efg.f90 1.8 GIPAW/g_tensor_crystal.f90 1.15 GIPAW/gipaw_module.f90 1.22 GIPAW/h_psiq.f90 1.5 GIPAW/init_gipaw_1.f90 1.1 GIPAW/init_gipaw_2.f90 1.1 GIPAW/init_paw_2_no_phase.f90 1.7 GIPAW/make.depend 1.11 GIPAW/paw_gipaw.f90 1.1 GIPAW/suscept_crystal.f90 1.17 PW/Makefile 1.177 PW/init_paw_1.f90 1.29 PW/init_paw_2.f90 1.16 PW/make.depend 1.59 PW/paw.f90 1.24 PW/read_pseudo.f90 1.23 | paw.f90, init_paw_1.f90 and init_paw_2.f90 in PW/, moved to GIPAW/ and renamed (paw -> gipaw). This is to avoid misunderstandings with the upcoming PAW implementation. (D.C.) |
14:43 | giannozz |
PP/atomic_wfc_nc_proj.f90
1.4 PP/projwfc.f90 1.66 | atomic_wfc_nc_projamade similar to atommic_wfc |
14:22 | giannozz |
tests/metaGGA.ref
1.2 | The metaGGA tests converges much quicker now, not sure why ... |
12:54 | paulatto |
PW/electrons.f90
1.158 PW/mix_rho.f90 1.65 PW/pwcom.f90 1.121 PW/rad_paw_routines.f90 1.11 PW/make.depend 1.58 PW/new_ns.f90 1.27 PW/setup.f90 1.123 | d1, d2 and d3 matrices (used to symmetrize lda+u ns) moved from module ldau to module symme, thay will be used for PAw too. A few small fixes. |
10:49 | giannozz |
PW/atomic_wfc.f90
1.22 | Minor changes |
10:26 | degironc |
Modules/make.depend
1.36 PH/make.depend 1.27 PP/make.depend 1.22 PP/pw2casino.f90 1.40 PW/electrons.f90 1.157 PW/make.depend 1.57 PW/potinit.f90 1.47 PW/read_file.f90 1.57 PW/restart_in_ions.f90 1.23 PW/sum_band.f90 1.57 PW/update_pot.f90 1.48 PW/v_of_rho.f90 1.33 | more scf_mod changes |
2007-11-05 | |||
18:05 | paulatto |
PW/electrons.f90
1.156 | PAW energy can get very high for heavy atoms, it's better to use two more spaces to print it. |
17:38 | dalcorso |
Modules/read_paw.f90
1.19 VdW/Makefile 1.17 | Makefile update and small correction to previous commit. |
17:11 | dalcorso |
Modules/read_paw.f90
1.18 PH/phq_init.f90 1.34 PW/read_file.f90 1.56 | Introduced a check to stop all post-processing codes when okpaw is true. |
17:01 | dalcorso |
Modules/read_paw.f90
1.17 | Bug fix: a wrong allocation. |
16:58 | fratesi |
pwtools/path_merge.sh
1.1 | Added a tool for merging "prefix.path" files. (GF) USAGE: path_merge.bash file0.path n0 m0 file1.path n1 m1 merges the two path files file0.path and file1.path by taking the images n0 to m0 from file0.path and images n1 to m1 from file file1.path. Merged file is written to standard output. |
13:39 | giannozz |
PW/Makefile
1.176 PW/atomic_wfc.f90 1.21 PW/atomic_wfc_nc.f90 1.9 PW/make.depend 1.56 PW/orthoatwfc.f90 1.26 PW/wfcinit.f90 1.53 | Calculation of atomic wavefunctions merged into a single routine Preliminary operations aimed at introducing yet another choice of initial wavefunctions |
10:12 | dalcorso |
PW/rad_paw_routines.f90
1.10 | Bug fix: when the number of processors was larger than the number of atoms the program was not working in parallel in the paw case. |
2007-11-04 | |||
20:28 | degironc |
PW/allocate_fft.f90
1.22 PW/clean_pw.f90 1.46 PW/electrons.f90 1.155 PW/scf_mod.f90 1.5 | scf_mod update |
07:58 | degironc |
PW/electrons.f90
1.154 | Harris-Weinert-Foulkes energy was occasionally incorrectly calculated at the first interation. |
2007-11-02 | |||
14:38 | giannozz |
Modules/input_parameters.f90
1.151 Modules/make.depend 1.35 Modules/path_variables.f90 1.29 Modules/read_cards.f90 1.85 Modules/read_namelists.f90 1.163 | more smd removal |
14:30 | giannozz |
CPV/Makefile
1.112 CPV/make.depend 1.45 CPV/redis.f90 1.8 | More smd removal |
13:39 | degironc |
Gamma/cg_setupdgc.f90
1.12 Gamma/dynmatcc.f90 1.21 PH/dynmatcc.f90 1.14 PH/setup_dgc.f90 1.14 PP/add_shift_cc.f90 1.12 PP/dipole.f90 1.12 PP/punch_plot.f90 1.35 PP/pw2casino.f90 1.39 PP/work_function.f90 1.17 PW/allocate_fft.f90 1.21 PW/clean_pw.f90 1.45 PW/electrons.f90 1.153 PW/force_cc.f90 1.22 PW/makov_payne.f90 1.4 PW/potinit.f90 1.46 PW/read_file.f90 1.55 PW/restart_in_ions.f90 1.22 PW/scf_mod.f90 1.4 PW/stres_cc.f90 1.21 PW/stres_gradcorr.f90 1.13 PW/stress.f90 1.20 PW/update_pot.f90 1.47 | more changes in scf_mod |
2007-11-01 | |||
15:39 | giannozz |
tests/README
1.8 tests/metaGGA.in 1.1 tests/metaGGA.ref 1.1 | More tests |
15:03 | giannozz |
tests/README
1.7 tests/berry.ref 1.2 tests/berry.ref2 1.2 tests/lda+U-noU.in 1.1 tests/lda+U-noU.ref 1.1 tests/lda+U-user_ns.in 1.1 tests/lda+U-user_ns.ref 1.1 tests/lda+U.in 1.1 tests/lda+U.ref 1.1 tests/scf-ncpp.ref 1.2 tests/uspp1-coulomb.in 1.1 tests/uspp1-coulomb.ref 1.1 pseudo/H_coul.UPF 1.1 tests/uspp1.ref 1.2 | tests updated |
13:39 | giannozz |
examples/README
1.25 examples/daily_test 1.9 examples/example26/README 1.4 examples/example26/run_example 1.6 examples/example26/reference/smd1.out 1.11 examples/example26/reference/smd2.out 1.11 examples/example26/reference/smd3.out 1.11 Doc/BUGS 1.32 Doc/INPUT_PW 1.105 Doc/README 1.14 examples/example26/reference/smd4.out 1.11 examples/example26/reference/smd5.out 1.11 examples/example26/reference/smd6.out 1.11 examples/example26/reference/smd7.out 1.11 CPV/Makefile 1.111 CPV/cprstart.f90 1.45 CPV/input.f90 1.146 CPV/main_loops.f90 1.21 CPV/make.depend 1.44 CPV/smcp.f90 1.72 Doc/smd.tex 1.2 CPV/smd.f90 1.31 CPV/smd_modules.f90 1.12 CPV/smlam.f90 1.9 | Strings Method ('smd') removed from CP and from examples. I am not sure whether smd in PW is working or not |
11:19 | degironc |
D3/d3_exc.f90
1.17 D3/d3_setup.f90 1.23 D3/d3dyn_cc.f90 1.13 D3/d3vrho.f90 1.17 Gamma/a_h.f90 1.18 Gamma/cg_setup.f90 1.28 Gamma/cg_setupdgc.f90 1.11 Gamma/dynmatcc.f90 1.20 Gamma/phcg.f90 1.19 Gamma/rhod2vkb.f90 1.18 Modules/make.depend 1.34 PH/addnlcc.f90 1.16 PH/addnlcc_zstar_eu_us.f90 1.12 PH/dv_of_drho.f90 1.15 PH/dvpsi_e2.f90 1.7 PH/dynmat_us.f90 1.19 PH/dynmatcc.f90 1.13 PH/el_opt.f90 1.8 PH/phq_setup.f90 1.34 PH/setup_dgc.f90 1.13 PP/add_shift_cc.f90 1.11 PP/average.f90 1.27 PP/compute_sigma_avg.f90 1.5 PP/dipole.f90 1.11 PP/do_initial_state.f90 1.8 PP/elf.f90 1.20 PP/local_dos.f90 1.28 PP/local_dos_mag.f90 1.3 PP/punch_plot.f90 1.34 PP/pw2casino.f90 1.38 PP/stm.f90 1.23 PP/voronoy.f90 1.21 PP/work_function.f90 1.16 PW/addusdens.f90 1.26 PW/allocate_fft.f90 1.20 PW/clean_pw.f90 1.44 PW/electrons.f90 1.152 PW/force_cc.f90 1.21 PW/forces.f90 1.25 PW/makov_payne.f90 1.3 PW/potinit.f90 1.45 PW/pw_restart.f90 1.81 PW/read_file.f90 1.54 PW/realus.f90 1.21 PW/remove_atomic_rho.f90 1.12 PW/report_mag.f90 1.9 PW/restart_in_ions.f90 1.21 PW/scf_mod.f90 1.3 PW/setlocal.f90 1.18 PW/stres_cc.f90 1.20 PW/stres_har.f90 1.14 PW/stres_loc.f90 1.26 PW/stress.f90 1.19 PW/sum_band.f90 1.56 PW/update_pot.f90 1.46 VdW/check_v_eff.f90 1.8 VdW/dv_of_drho.f90 1.4 VdW/vdw.f90 1.6 | scf_mod again.. |
2007-10-31 | |||
23:02 | degironc |
CPV/make.depend
1.43 D3/make.depend 1.15 Gamma/make.depend 1.15 Modules/make.depend 1.33 PH/make.depend 1.26 PP/make.depend 1.21 PW/allocate_fft.f90 1.19 PW/make.depend 1.55 PW/scf_mod.f90 1.2 PWCOND/make.depend 1.14 VdW/make.depend 1.10 | make.depend again and a corrected scf_mod.f90 |
15:52 | degironc |
PW/addusdens.f90
1.25 PW/allocate_fft.f90 1.18 PW/realus.f90 1.20 PW/scf_mod.f90 1.1 | missing module... |
14:28 | degironc |
D3/d3_exc.f90
1.16 D3/d3_setup.f90 1.22 D3/d3dyn_cc.f90 1.12 D3/make.depend 1.14 GIPAW/make.depend 1.10 Gamma/cg_setup.f90 1.27 Gamma/cg_setupdgc.f90 1.10 Gamma/make.depend 1.14 Gamma/phcg.f90 1.18 Gamma/rhod2vkb.f90 1.17 PH/addnlcc.f90 1.15 PH/addnlcc_zstar_eu_us.f90 1.11 PH/dv_of_drho.f90 1.14 PH/dvanqq.f90 1.21 PH/dvpsi_e2.f90 1.6 PH/dynmatcc.f90 1.12 PH/h_psiq.f90 1.10 PH/make.depend 1.25 PH/setup_dgc.f90 1.12 PP/make.depend 1.20 PW/Makefile 1.175 PW/make.depend 1.54 PW/pwcom.f90 1.120 PWCOND/poten.f90 1.13 VdW/dv_of_drho.f90 1.3 VdW/h_psiq.f90 1.3 VdW/make.depend 1.9 VdW/solve_e.f90 1.7 VdW/vdw.f90 1.5 | module scf has been separated from PW/pwcom.f90 (put in PW/scf_mod.f90) in order to reorganize the variables needed for mixing and scf cycle. More changes will follow.... |
10:31 | degironc |
CPV/make.depend
1.42 D3/make.depend 1.13 Gamma/make.depend 1.13 Modules/make.depend 1.32 PH/make.depend 1.24 PP/make.depend 1.19 PW/make.depend 1.53 PW/rad_paw_routines.f90 1.9 atomic/c6_tfvw.f90 1.9 atomic/make.depend 1.18 | make.depend updates + a couple of small additions in PW/rad_paw_routines and atomic/c6_tfvw |
2007-10-30 | |||
09:19 | giannozz |
PW/Makefile
1.174 PW/bp_c_phase.f90 1.40 PW/bp_calc_btq.f90 1.24 PW/bp_qvan3.f90 1.16 PW/bp_radin.f 1.2 | More Berry cleanup |
08:18 | giannozz |
PW/Makefile
1.173 PW/bp_c_phase.f90 1.39 PW/bp_qvan3.f90 1.15 flib/sph_bes.f90 1.17 flib/ylmr2.f90 1.9 PW/bp_ylm_q.f 1.3 PW/c_phase_field.f90 1.16 PW/h_epsi_her_set.f90 1.12 PW/make.depend 1.52 | The Ylm used in Berry's phase calculation were inconsistent with the Clebsh-Gordan coefficients, calculated for a different set of Ylm. Moreover the call to the routine calculating Ylm was incorrect. The error was small (it affected only the US part with l>0) but not negligible. I don't know if it is fixed now, but it wasn't correct before for sure. Berry's phase calculation extended to L=3. |
2007-10-29 | |||
15:04 | giannozz |
PP/chdens.f90
1.59 | Incorrect behavior in parallel in some cases |
13:47 | giannozz |
atomic/ld1.f90
1.16 atomic/ld1_readin.f90 1.63 atomic/ld1inc.f90 1.36 atomic/write_upf.f90 1.18 Modules/read_upf.f90 1.16 PW/dvloc_of_g.f90 1.9 PW/init_vloc.f90 1.16 PW/stres_loc.f90 1.25 PW/vloc_of_g.f90 1.10 atomic_doc/INPUT_LD1 1.42 | Added the possibility to perform calculations using the true Coulomb potential instead of a pseudopotential. May or may not work! only for pw.x and only for people knowing what they are doing. It requires the generation of a fake UPF pseudo containing a radial grid, atomic wavefunctions, little else, using the modified version of ld1.x (option "write_coulomb=.true."). |
10:19 | giannozz |
CPV/cplib.f90
1.171 CPV/nlcc.f90 1.23 CPV/potentials.f90 1.50 CPV/smcp.f90 1.71 D3/d3_setup.f90 1.21 D3/drho_drc.f90 1.15 D3/dvscf.f90 1.10 GIPAW/gipaw_module.f90 1.21 Gamma/cg_setup.f90 1.26 Gamma/dvb_cc.f90 1.6 Gamma/dynmatcc.f90 1.19 Modules/atom.f90 1.12 Modules/parameters.f90 1.34 Modules/pseudo_types.f90 1.23 Modules/read_paw.f90 1.16 Modules/upf_to_internal.f90 1.11 PH/addcore.f90 1.11 PH/dvqpsi_us.f90 1.15 PH/phq_setup.f90 1.33 PW/grid_paw_routines.f90 1.16 PW/read_pseudo.f90 1.22 | Redundant variable nlcc eliminated |
10:13 | giannozz |
tests/README
1.6 tests/berry.in 1.1 tests/berry.in2 1.1 pseudo/Si.bhs 1.1 tests/berry.ref 1.1 tests/berry.ref2 1.1 tests/check-pw.x.j 1.7 tests/scf-ncpp.in 1.1 tests/scf-ncpp.ref 1.1 tests/uspp1.in 1.1 tests/uspp1.ref 1.1 | Automated tests updated |
2007-10-26 | |||
19:11 | giannozz |
Modules/clocks.f90
1.28 | Clocks are now safe in parallel mode (i.e. even if some of them are not started nothing nasty happens) |
16:47 | giannozz |
Modules/version.f90
1.14 PW/grid_paw_routines.f90 1.15 PW/h_epsi_her_apply.f90 1.6 PW/h_epsi_her_set.f90 1.11 PW/mix_rho.f90 1.64 | Version number updated + some cleanup |
00:48 | umari |
CPV/cg_sub.f90
1.63 CPV/cglib.f90 1.32 CPV/ensemble_dft.f90 1.19 | Some cleaning 8-->dp, and dynamic allocations introduced P.U. |
2007-10-25 | |||
20:26 | umari |
PW/c_phase_field.f90
1.15 PW/h_epsi_her_apply.f90 1.5 PW/h_epsi_her_set.f90 1.10 | Small bug recently introduced
as upf%qqq were not working with efield
I commented those lines, just wainting to be re-introduced P.U. |
08:57 | giannozz |
Gamma/dynmatcc.f90
1.18 | Duplicated line causing compilation error removed |
2007-10-24 | |||
16:02 | giannozz |
Modules/read_paw.f90
1.15 | This was for sure a bug - all redundant variables have to be initialized (until they are removed) |
15:36 | giannozz |
CPV/cg_sub.f90
1.62 CPV/cplib.f90 1.170 CPV/cprsub.f90 1.98 CPV/inner_loop.f90 1.27 CPV/inner_loop_cold.f90 1.14 CPV/mainvar.f90 1.30 CPV/modules.f90 1.66 CPV/nlcc.f90 1.22 CPV/pseudopot.f90 1.50 CPV/pseudopot_sub.f90 1.10 CPV/vol_clu.f90 1.4 GIPAW/gipaw_module.f90 1.20 Gamma/dvpsi_kb.f90 1.22 Gamma/dynmatcc.f90 1.17 Modules/atom.f90 1.11 Modules/parameters.f90 1.33 Modules/read_cards.f90 1.84 Modules/read_paw.f90 1.14 Modules/upf_to_internal.f90 1.10 PH/set_drhoc.f90 1.17 PP/add_shift_cc.f90 1.10 PW/atomic_rho.f90 1.26 PW/force_cc.f90 1.20 PW/force_corr.f90 1.18 PW/potinit.f90 1.44 PW/rad_paw_routines.f90 1.8 PW/rad_paw_trash.f90 1.5 PW/set_rhoc.f90 1.27 PW/stres_cc.f90 1.19 PW/summary.f90 1.59 | More static arrays and dimensions removed: rho_at rho_atc natx nbndxx |
09:16 | ceresoli |
GIPAW/Makefile
1.14 PW/paw.f90 1.23 | Small changes, in order to compile GIPAW. (D.C.) |
2007-10-23 | |||
20:06 | giannozz |
CPV/make.depend
1.41 Modules/make.depend 1.31 Modules/parameters.f90 1.32 PP/make.depend 1.18 PW/make.depend 1.51 | make.depend files updated |
19:47 | giannozz |
CPV/cplib.f90
1.169 CPV/read_pseudo.f90 1.70 Modules/Makefile 1.85 Modules/atom.f90 1.10 Modules/parameters.f90 1.31 Modules/pseudodata.f90 1.4 Modules/read_paw.f90 1.13 Modules/read_uspp.f90 1.20 Modules/upf_to_internal.f90 1.9 PP/atomic_wfc_nc_proj.f90 1.3 PP/poormanwannier.f90 1.21 PP/projwfc.f90 1.65 PW/allocate_nlpot.f90 1.39 PW/atomic_wfc.f90 1.20 PW/atomic_wfc_nc.f90 1.8 PW/average_pp.f90 1.4 PW/dndepsilon.f90 1.25 PW/dprojdepsilon.f90 1.22 PW/dprojdtau.f90 1.20 PW/force_hub.f90 1.26 PW/gen_at_dj.f90 1.18 PW/gen_at_dy.f90 1.17 PW/grid_paw_routines.f90 1.14 PW/init_at_1.f90 1.12 PW/new_ns.f90 1.26 PW/orthoatwfc.f90 1.25 PW/pwscf.f90 1.47 PW/rad_paw_routines.f90 1.7 PW/read_ncpp.f90 1.32 PW/read_pseudo.f90 1.21 PW/setup.f90 1.122 PW/vhpsi.f90 1.14 PW/vhpsi_nc.f90 1.3 flib/ylmr2.f90 1.8 | More removal of static arrays: chi, nchi, lchi, jchi, oc, nchix |
14:55 | degironc |
Doc/INPUT_PW
1.104 | updated documentation for constrained_magnetization |
14:51 | degironc |
PW/add_bfield.f90
1.11 PW/allocate_fft.f90 1.17 PW/electrons.f90 1.151 PW/get_locals.f90 1.7 PW/input.f90 1.222 PW/make.depend 1.50 PW/make_pointlists.f90 1.13 PW/report_mag.f90 1.8 PW/setup.f90 1.121 PW/v_of_rho.f90 1.32 | constrained_magnetizatio='atomic' has been extended to the collinear case (nspin=2), where only the z-component of the local moment is constrained. |
13:38 | dalcorso |
PW/rad_paw_routines.f90
1.6 | A missing DP was producing random NaN in the paw case. |
2007-10-22 | |||
14:54 | paulatto |
CPV/make.depend
1.40 D3/Makefile 1.127 Gamma/Makefile 1.138 Modules/Makefile 1.84 Modules/clocks.f90 1.27 Modules/constants.f90 1.34 Modules/grid_paw_variables.f90 1.6 Modules/make.depend 1.30 Modules/pseudo_types.f90 1.22 Modules/radial_grids.f90 1.7 Modules/read_paw.f90 1.12 PH/Makefile 1.151 PH/add_for_charges.f90 1.14 PH/make.depend 1.23 PP/Makefile 1.167 PW/Makefile 1.172 PW/c_bands.f90 1.82 PW/electrons.f90 1.150 PW/grid_paw_routines.f90 1.13 PW/hinit0.f90 1.19 PW/init_run.f90 1.28 PW/init_us_1.f90 1.47 PW/init_vloc.f90 1.15 PW/make.depend 1.49 PW/mix_rho.f90 1.63 PW/newd.f90 1.33 PW/paw_xc.f90 1.3 PW/potinit.f90 1.43 PW/print_clock_pw.f90 1.26 PW/rad_paw_routines.f90 1.5 PW/rad_paw_trash.f90 1.4 PW/read_pseudo.f90 1.20 PWCOND/Makefile 1.103 Modules/exc_t.f90 1.1 Modules/vxc_t.f90 1.1 Modules/vxcgc.f90 1.1 atomic/Makefile 1.47 atomic/atomic_paw.f90 1.17 atomic/gener_pseudo.f90 1.33 atomic/make.depend 1.17 atomic/vxc_t.f90 1.8 atomic/exc_t.f90 1.7 atomic/vxcgc.f90 1.11 | New PAW version, now completely working on radial grid. Code on FFT grid can still be compiled using __GRID_PAW flag (but may not work a
nymore). Other things working: parallel, gamma-only. Files vxc_t, exc_t and vxcgc moved from atomic to Modules (to prevent cyclic dependencies). Other random fixes: a kind in init_vloc, a call to infomsg in ./PH/add_for_charges.f90. |
2007-10-21 | |||
15:20 | dalcorso |
atomic/run_test.f90
1.25 atomic/set_rho_core.f90 1.22 atomic_doc/INPUT_LD1 1.41 | Small changes. |
14:59 | dalcorso |
atomic/Makefile
1.46 atomic/ascheqps.f90 1.19 atomic/ascheqps_old.f90 1.1 | The routine ascheqps substituted with a more precise routine. For a while the old routine is still there for tests. Just call ascheqps_old instead of ascheqps in ascheqps_drv. |
14:52 | dalcorso |
examples/example35/reference/ni.phG.out
1.2 | Cleanup. |
2007-10-20 | |||
12:14 | dalcorso |
Modules/read_paw.f90
1.11 | Problems with paw after recent changes to the pseudopotential variables. |
2007-10-18 | |||
15:12 | giannozz |
PW/electrons.f90
1.149 PW/make.depend 1.48 PW/pwcom.f90 1.119 | A few changes lost in last commit re-installed |
13:21 | seitsonen |
GIPAW/gipaw_module.f90
1.19 | Calculation of the chemical shift due to the core electrons added; only
tested on carbon atoms so far apsi |
2007-10-17 | |||
19:12 | umari |
PW/Makefile
1.171 PW/allocate_bp_efield.f90 1.1 PW/c_bands.f90 1.81 PW/c_phase_field.f90 1.14 PW/electrons.f90 1.148 PW/h_epsi_her_set.f90 1.9 PW/init_run.f90 1.27 PW/input.f90 1.221 PW/pwcom.f90 1.118 PW/stop_run.f90 1.19 | Now Berry's phase electric fields work also in parallel
for gdir == 1 and gdir ==2 P.U. |
10:24 | giannozz |
PW/grid_paw_routines.f90
1.12 | Fixed incorrect allocation of auxiliary array introduced in last commit |
08:06 | giannozz |
Modules/read_paw.f90
1.10 | Oops... |
07:47 | giannozz |
Modules/read_paw.f90
1.9 Modules/uspp.f90 1.28 PH/set_drhoc.f90 1.16 PW/grid_paw_routines.f90 1.11 CPV/modules.f90 1.65 CPV/problem_size.f90 1.14 | Removal of a few occurrences of static dimensioning to "ndmx" (max number of radial grid points) |
07:29 | giannozz |
PH/set_drhoc.f90
1.15 | Fixed stupid error in phonons with core correction, introduced yesterday |
2007-10-16 | |||
20:48 | giannozz |
Modules/read_uspp.f90
1.19 TODO 1.89 | Problems with old Vanderbilt formats fixed |
15:07 | giannozz |
Modules/atom.f90
1.9 PW/cubicsym.f90 1.11 PW/deriv_drhoc.f90 1.8 PW/drhoc.f90 1.9 PW/dvloc_of_g.f90 1.8 PW/force_cc.f90 1.19 PW/grid_paw_routines.f90 1.10 PW/init_vloc.f90 1.14 PW/make.depend 1.47 PW/pwcom.f90 1.117 PW/read_ncpp.f90 1.31 PW/read_pseudo.f90 1.19 PW/set_rhoc.f90 1.26 PW/stres_cc.f90 1.18 PH/make.depend 1.22 PH/phq_init.f90 1.33 PH/set_drhoc.f90 1.14 PH/setlocq.f90 1.9 PP/add_shift_cc.f90 1.9 PW/stres_loc.f90 1.24 PW/summary.f90 1.58 PW/vloc_of_g.f90 1.9 CPV/cprsub.f90 1.97 CPV/pseudopot_sub.f90 1.9 CPV/read_pseudo.f90 1.69 D3/d3_init.f90 1.18 Gamma/dvpsi_kb.f90 1.21 Gamma/dynmatcc.f90 1.16 | Old BHS potentials removed everywhere |
15:02 | umari |
CPV/cglib.f90
1.31 CPV/inner_loop_cold.f90 1.13 | Small error corrected. P.U. |
2007-10-15 | |||
16:36 | giannozz |
Modules/grid_paw_variables.f90
1.5 Modules/parameters.f90 1.30 Modules/read_paw.f90 1.8 PW/grid_paw_routines.f90 1.9 PW/init_paw_1.f90 1.28 PW/make.depend 1.46 PW/paw.f90 1.22 PW/pwscf.f90 1.46 PW/rad_paw_routines.f90 1.4 PWCOND/condcom.f90 1.13 PWCOND/save_cond.f90 1.6 PWCOND/scatter_forw.f90 1.14 | Parameter nbrx (max number of beta functions) removed. Exceptions: - PAW (still used here and there) - PWCOND (used in the definition of betar* functions) |
16:33 | giannozz |
PP/bands.f90
1.47 PP/dos.f90 1.35 PP/epsilon.f90 1.12 PP/initial_state.f90 1.8 PP/make.depend 1.17 PP/plan_avg.f90 1.23 PP/poormanwannier.f90 1.20 PP/postproc.f90 1.31 PP/projwfc.f90 1.64 PP/pw2casino.f90 1.37 PP/pw2gw.f90 1.10 PP/pw2wannier90.f90 1.32 PP/sym_band.f90 1.12 PP/write_p_avg.f90 1.4 | Handling of input errors in all postprocessing codes was incorrect in parallel execution (please verify) |
16:20 | paulatto |
atomic/trou.f90
1.9 | infomsg called with more than 2 arguments causes very funny bugs. There may be more of this kind. |
2007-10-13 | |||
14:05 | seitsonen |
GIPAW/compute_u_kq.f90
1.12 | A 'poolreduce()' within a k point loop... Now is that a good idea?
Deadlocked the calculation when having different number of k points in
different pools apsi |
2007-10-12 | |||
21:08 | seitsonen |
PW/init_paw_1.f90
1.27 | Changed 'flush' to 'flush_unit' like it should be apsi |
2007-10-11 | |||
20:14 | giannozz |
CPV/cprsub.f90
1.96 CPV/modules.f90 1.64 CPV/pseudo_base.f90 1.21 CPV/pseudopot_sub.f90 1.8 CPV/read_pseudo.f90 1.68 | Old BHS analytical pseudopotentials removed |
15:58 | seitsonen |
GIPAW/g_tensor_crystal.f90
1.14 | Fixed a minor bug (appearing only on SGI): Now 'delta_rmc' is added up only
up to the g vector corresponding to the cut-off energy for the wave
functions apsi |
15:55 | seitsonen |
Modules/ptoolkit.f90
1.53 PW/grid_paw_routines.f90 1.8 PW/init_paw_2.f90 1.15 GIPAW/compute_u_kq.f90 1.11 GIPAW/init_paw_2_no_phase.f90 1.6 | Removed redundant/multiple USE's of same variables apsi |
15:14 | dalcorso |
atomic/ascheqps.f90
1.18 atomic/ascheqps_drv.f90 1.5 atomic/descreening.f90 1.18 atomic/occ_spin.f90 1.4 atomic/run_pseudo.f90 1.25 | More clear error handling in the pseudopotential KS equation. Small problem fix with negative occupations. |
12:43 | degironc |
PW/paw_xc.f90
1.2 | lexx variable rdefined locally. |
2007-10-09 | |||
16:07 | dalcorso |
atomic/read_pseudoupf.f90
1.19 | Fixed a bug with the new indeces of qfunc. |
14:36 | dalcorso |
atomic/ascheqps.f90
1.17 atomic/ld1_readin.f90 1.62 atomic/write_results.f90 1.29 | Small changes in the output, and small bug fix in the input check. |
14:26 | ceresoli |
GIPAW/init_us_2_no_phase.f90
1.5 | Small change after introduction of the pseudo_upf type. (D.C.) |
07:12 | dalcorso |
pseudo/SirelPBE.RRKJ3.UPF
1.1 | Missing pseudopotential for example35. |
2007-10-08 | |||
17:12 | cavazzon |
PW/realus.f90
1.19 | - xlf complains for an array argument passed as V(1) to a subroutine with an explicit interface where the array is declared as V( n-somthing ). xlf is right. |
16:25 | dalcorso |
examples/example35/run_example
1.3 examples/example35/reference/c.phG.out 1.1 examples/example35/reference/c.scf.out 1.1 examples/example35/reference/si.phG.out 1.1 examples/example35/reference/si.scf.out 1.1 | Example35 now shows the use of the noncollinear version with the response to an electric field. |
16:17 | dalcorso |
PH/Makefile
1.150 PH/add_dkmds.f90 1.11 PH/add_for_charges.f90 1.13 PH/add_zstar_ue_us.f90 1.12 PH/adddvepsi_us.f90 1.11 PH/addnlcc_zstar_eu_us.f90 1.10 PH/addusddense.f90 1.11 PH/allocate_phq.f90 1.17 PH/deallocate_phq.f90 1.6 PH/dielec.f90 1.14 PH/dvpsi_e.f90 1.26 PH/openfilq.f90 1.26 PH/phcom.f90 1.34 PH/phonon.f90 1.56 PH/phq_init.f90 1.32 PH/phq_readin.f90 1.61 PH/psidspsi.f90 1.13 PH/psym_dmage.f90 1.1 PH/solve_e.f90 1.53 PH/sym_dmage.f90 1.1 PH/syme.f90 1.10 PH/zstar_eu.f90 1.21 PH/zstar_eu_us.f90 1.15 examples/example35/README 1.2 examples/example35/run_example 1.2 | Dielectric constant and effective charges in the noncollinear spin/orbit case. (Very experimental). |
11:13 | dalcorso |
examples/example35/reference/ni.nscf.out
1.2 examples/example35/reference/ni.phX.out 1.2 examples/example35/reference/ni.scf.out 1.2 examples/example35/reference/ni_so.nscf.out 1.2 examples/example35/reference/ni_so.phG.out 1.2 examples/example35/reference/ni_so.phX.out 1.2 examples/example35/reference/ni_so.scf.out 1.2 examples/example35/reference/pt.nscf.out 1.2 examples/example35/reference/pt.phG.out 1.2 examples/example35/reference/pt.phX.out 1.2 examples/example35/reference/pt.scf.out 1.2 | Example 35 has been moved to example 24. Removing the files for the directory example35. |
08:36 | giannozz |
Modules/read_cards.f90
1.83 | Missing check on maximum number of k-points added |
08:05 | giannozz |
Modules/parameters.f90
1.29 Modules/read_upf.f90 1.15 | Yet another incorrect commit of parameter.f90 . For some reason the check that the number of k-points does not exceed the maximum allowed number doesn't work any longer. Variable kkbeta might had incorrect initialization with local potentials. |
07:33 | giannozz |
Modules/read_upf.f90
1.14 Modules/read_uspp.f90 1.18 PW/read_ncpp.f90 1.30 PW/read_pseudo.f90 1.18 PW/summary.f90 1.57 CPV/make.depend 1.39 | No reason to use pseudopotential arrays starting from 0 instead of 1; obsolete variable removed |
2007-10-07 | |||
17:34 | giannozz |
PW/read_pseudo.f90
1.17 PWCOND/init_cond.f90 1.12 PWCOND/init_orbitals.f90 1.12 | Two fixes for PWCOND: pseudopotentials are dimensioned up to the actual number "ntyp" of species, not up to the maximum "npsx"; pseudopotentials should be deallocated if already allocated when read, or otherwise the pwcond code will stop complaining that "array is already allocated" (not all compilers complain, though). |
15:39 | dalcorso |
PH/phq_init.f90
1.31 PW/read_pseudo.f90 1.16 | Reintroduced an instruction misteriously disappered from read_pseudo, and fixed a problem in the recent changes. Now the phonon seems to work again. |
2007-10-06 | |||
21:33 | degironc |
PW/move_ions.f90
1.66 | bug fix for lsda relaxation: a reinitialization call (needing parallel communication) is moved outside an if(ionode) statement that would cause the code to hang forever. |
15:04 | dalcorso |
atomic/ascheq.f90
1.8 atomic/dir_outward.f90 1.9 atomic/read_pseudoupf.f90 1.18 | New boundary conditions introduced also in dir_outward. Correction to my previous atomic commit. Compilation problem due to the recent modifications. |
14:58 | dalcorso |
PWCOND/init_orbitals.f90
1.11 | Fixed the compilation problem of pwcond. |
13:49 | giannozz |
D3/d3_init.f90
1.17 Modules/make.depend 1.29 Modules/parameters.f90 1.28 PH/phq_init.f90 1.30 PWCOND/init_cond.f90 1.11 PWCOND/init_orbitals.f90 1.10 atomic/read_pseudoupf.f90 1.17 include/defs.h.README 1.21 pwtools/make.depend 1.10 tests/README 1.5 upftools/make.depend 1.9 | Various compilation problems after last changes fixed. There is one left in PWCOND, related to arrays betar* Misc small changes here and there |
09:30 | dalcorso |
atomic/ascheq.f90
1.7 atomic/ld1_readin.f90 1.61 | Small problem fix. The threshold for the eigenvalue accuracy was slightly too high in the nonrelativistic routine for 1S states of heavy atoms. |
09:00 | cavazzon |
CPV/cprsub.f90
1.95 | - xlf complains for an array argument passed as vloc(1) to a subroutine with an explicit interface (formfn) where the array is declared as vloc( n-somthing ). xlf is right. |
08:23 | cavazzon |
CPV/chargedensity.f90
1.35 | - check on task_group and fpmd (not yet fully implemented) |
08:23 | giannozz |
Modules/grid_paw_variables.f90
1.4 Modules/parameters.f90 1.27 Modules/pseudo_types.f90 1.21 Modules/read_paw.f90 1.7 Modules/read_upf.f90 1.13 Modules/read_uspp.f90 1.17 Modules/upf_to_internal.f90 1.8 Modules/uspp.f90 1.27 PW/bp_calc_btq.f90 1.23 PW/compute_qdipol.f90 1.4 PW/gen_us_dj.f90 1.24 PW/gen_us_dy.f90 1.21 PW/grid_paw_routines.f90 1.7 PW/init_us_1.f90 1.46 PW/pwscf.f90 1.45 PW/read_file.f90 1.53 PW/read_pseudo.f90 1.15 PW/realus.f90 1.18 CPV/cprsub.f90 1.94 CPV/modules.f90 1.63 CPV/pseudopot_sub.f90 1.7 CPV/qqberry.f90 1.24 CPV/read_pseudo.f90 1.67 CPV/stress.f90 1.32 | Fixed stupid error in "read_file" that was causing crashes in all phonon and postprocessing codes (Andrea please check the spin-orbit case) Redundant variables in uspp_param (mostly) removed |
2007-10-05 | |||
15:33 | cavazzon |
Modules/pseudo_types.f90
1.20 CPV/pseudo_base.f90 1.20 CPV/pseudopot_sub.f90 1.6 CPV/read_pseudo.f90 1.66 upftools/Makefile 1.33 upftools/fpmd2upf.f90 1.17 upftools/make.depend 1.8 | - old FPMD pseudo_ncpp type removed and substituted with pseudo_upf. as a consequence very old FPMD pseudopotential files are no more supported, they need to be converted with fpmd2upf.x upf tool. |
14:07 | giannozz |
atomic/read_pseudoupf.f90
1.16 | Restored exactly the same behavior as before (upf%kkbeta is now upf%kbeta; it shouldn't make any practical difference, though) |
14:01 | dalcorso |
atomic/dirsol.f90
1.11 atomic/ld1_readin.f90 1.60 atomic_doc/INPUT_LD1 1.40 | Changed the boundary conditions for starting the solution in the fully relativistic case. Default for xmin set to -8. |
13:57 | dalcorso |
atomic/read_pseudoupf.f90
1.15 | The atomic code was not compiling after last commit. |
09:25 | giannozz |
Modules/make.depend
1.28 Modules/parameters.f90 1.26 Modules/pseudo_types.f90 1.19 Modules/read_paw.f90 1.6 Modules/read_upf.f90 1.12 Modules/read_uspp.f90 1.16 Modules/upf_to_internal.f90 1.7 Modules/uspp.f90 1.26 PW/addusdens.f90 1.24 PW/addusforce.f90 1.23 PW/addusstress.f90 1.18 PW/allocate_nlpot.f90 1.38 PW/average_pp.f90 1.3 PW/bp_calc_btq.f90 1.22 PW/c_phase_field.f90 1.13 PW/compute_qdipol.f90 1.3 PW/compute_qdipol_so.f90 1.2 PW/force_us.f90 1.23 PW/grid_paw_routines.f90 1.6 PW/h_epsi_her_apply.f90 1.4 PW/h_epsi_her_set.f90 1.8 PW/init_us_1.f90 1.45 PW/init_us_2.f90 1.18 PW/init_vloc.f90 1.13 PW/make.depend 1.45 PW/newd.f90 1.32 PW/paw.f90 1.21 PW/rad_paw_trash.f90 1.3 PW/read_file.f90 1.52 PW/read_ncpp.f90 1.29 PW/read_pseudo.f90 1.14 PW/realus.f90 1.17 PW/s_psi.f90 1.17 PW/s_psi_nc.f90 1.4 PW/setup.f90 1.120 CPV/make.depend 1.38 CPV/pseudopot_sub.f90 1.5 PW/stres_loc.f90 1.23 PW/stres_us.f90 1.24 PW/sum_band.f90 1.55 PW/summary.f90 1.56 PW/tabd.f90 1.13 PW/usnldiag.f90 1.10 CPV/read_pseudo.f90 1.65 | The following pseudopotential-related variables in module uspp_param: zp, psd, dion, betar, jjj, qqq, qfunc, qfcoef, vloc_at, rinner, nbeta, kkbeta, nqf, nqlc, lll, tvanp have been replaced by the corresponding variables in structure 'upf'. There shouldn't be any side effects, but who knows. There is still a copy of the above variables that will be removed sooner or later. Basically : variable([i,j,k,..,]n) => upf(n)%variable [(i,j,k,..)] Note that upf%qfunc has for the time being three indices instead of two, and that upf%kkbeta is the analogous of kkbeta and not what it used to be. The logic of this operation will be clearer when it will be completed |
2007-10-04 | |||
08:15 | ceresoli |
GIPAW/Makefile
1.13 | Makefile update. (D.C.) |
07:44 | degironc |
PW/add_bfield.f90
1.10 PW/allocate_fft.f90 1.16 PW/get_locals.f90 1.6 PW/make_pointlists.f90 1.12 PW/noncol.f90 1.15 | memory reduction for pointlist and factlist (used for constrained magnetization in the non-colinear case) that now are dimensioned nrxx and instead of (nrxx,nat). reproduce correctly results in examples 13,22,24,35. SdG |
2007-10-03 | |||
18:08 | seitsonen |
PW/init_paw_1.f90
1.26 | - Added a test for the sign (and magnitude) of the all-electron and pseudo
wave functions
- Changed a limit for printing out a warning on possible linear dependency apsi |
18:04 | seitsonen |
GIPAW/Makefile
1.12 GIPAW/g_tensor_crystal.f90 1.13 GIPAW/gipaw_module.f90 1.18 GIPAW/suscept_crystal.f90 1.16 | - Fixed some parallellisation issues in 'g_tensor_crystal.f90'
- Added a routine needed in 'Makefile'
- Added one missing default value in 'gipaw_module.f90', 0th version
of the routine for check symmetries incorporated
- Minor change of variable in 'suscept_crystal.f90' (in order to be
consistent with 'g_tensor_crystal.f90') apsi |
16:21 | dalcorso |
atomic/write_results.f90
1.28 | Small change of previous commit. |
16:11 | dalcorso |
atomic/ld1_readin.f90
1.59 atomic/ld1inc.f90 1.35 atomic/write_results.f90 1.27 atomic_doc/INPUT_LD1 1.39 | Added the possibility to write on file the small component of the wavefunction when rel=2. |
14:40 | degironc |
PW/electrons.f90
1.147 PW/potinit.f90 1.42 PW/restart_in_ions.f90 1.20 PW/update_pot.f90 1.45 | unused variables removed |
09:54 | dalcorso |
Modules/radial_grids.f90
1.6 | ndmx reported to the previous value. It was changed by mistake in the previous commit. |
2007-10-02 | |||
16:54 | giannozz |
PW/force_corr.f90
1.17 PW/make.depend 1.44 PW/mix_rho.f90 1.62 PW/read_ncpp.f90 1.28 CPV/make.depend 1.37 Modules/make.depend 1.27 Modules/radial_grids.f90 1.5 Modules/read_uspp.f90 1.15 Modules/upf_to_internal.f90 1.6 PW/read_pseudo.f90 1.13 CPV/read_pseudo.f90 1.64 | All pseudopotentials of pwscf are read into the "upf" structure and
then copied into the internal modules. This is a first step towards
1) elimination of fixed-dimension atomic pseudopotential arrays,
2) reduction of memory usage by pseudopotentials,
3) cleanup of the pseudopotential mess.
Next steps: 1) the same in CP, 2) replacement of variables in "uspp"
module with an array of "upf" structures. Beware: calculations using old formats should work as before, but don't count on it |
13:42 | dalcorso |
GIPAW/Makefile
1.11 | Makefile update. |
13:20 | dalcorso |
PW/init_us_1.f90
1.44 | Reintroduced some instructions related to the qq variables apparently removed in the 18 Sep. commit. |
10:13 | giannozz |
PW/allocate_nlpot.f90
1.37 | Apparently also in the spin-orbit case qq should be allocated |
2007-10-01 | |||
13:00 | giannozz |
flib/lsda_functionals.f90
1.9 | xlf doesn't like real exponents in the definition of a parameter |
12:59 | giannozz |
Modules/read_paw.f90
1.5 | xlf doesn't like format "L", it requires "L1" or something like this |
2007-09-27 | |||
13:32 | dalcorso |
Modules/functionals.f90
1.26 atomic_doc/INPUT_LD1 1.38 flib/lsda_functionals.f90 1.8 | Added the functional of Vosko, Wilk and Nusair in the spin polarized case. (Contributed by G. Sclauzero) |
2007-09-26 | |||
16:56 | dalcorso |
atomic/ld1_readin.f90
1.58 atomic/occ_spin.f90 1.3 atomic_doc/INPUT_LD1 1.37 | Introduced a new input variable rel_dist explained in INPUT_LD1. |
16:49 | dalcorso |
flib/functionals.f90
1.8 | The speed of light defined in constants used also in the calculation of the relativistic exchange functional. |
13:21 | dalcorso |
atomic/dir_outward.f90
1.8 atomic/lderiv.f90 1.15 atomic/set_psi_in.f90 1.4 | Clean-up of dir_outward and changes needed for previous commit. |
10:12 | dalcorso |
atomic/integrate_outward.f90
1.7 atomic/lschps.f90 1.9 atomic/scf.f90 1.18 | Small changes. More clear error messages. |
2007-09-25 | |||
13:20 | degironc |
atomic/c6_dft.f90
1.5 atomic/c6_tfvw.f90 1.8 | two small bugs in c6 calculation fixed. SdG and Viet-Huy Nguyen |
09:47 | dalcorso |
atomic/lderivps.f90
1.15 | Bug fix. In some cases the pseudo logaritmic derivatives could be unprecise. |
2007-09-24 | |||
07:12 | dalcorso |
PH/Makefile
1.149 | Makefile update. |
2007-09-21 | |||
14:16 | dalcorso |
atomic/ld1_readin.f90
1.57 | Small change: The check on noninteger charge is done only if iswitch==3. (Thanks to H. Ustunel) |
12:49 | paulatto |
PW/hinit0.f90
1.18 | Previous fix was breaking some init routines |
12:10 | paulatto |
PW/init_run.f90
1.26 | No need to allocate all the PAW arrays if there are no PAW PPs: check added. |
2007-09-20 | |||
15:16 | cavazzon |
CPV/ortho.f90
1.36 | - avoid to allocate memory when not necessary |
14:44 | cavazzon |
upftools/Makefile
1.32 | - ../flib/gridsetup.o was included two times, PGI complains in the linking phase |
14:39 | cavazzon |
atomic/lschps.f90
1.8 | - intrinsic function "exp" was declared as real(DP), this make PGI compiler searching for some external function rather than using the intrinsic one. |
14:31 | cavazzon |
atomic/Makefile
1.45 | - ../Modules/ions_base.o \ was included two times object list, PGI compiler complains |
14:05 | cavazzon |
PH/Makefile
1.148 | In Makefile objects are required for Module objects < ../Modules/radial_grids.f90 \ --- > ../Modules/radial_grids.o \ |
13:52 | cavazzon |
PW/grid_paw_routines.f90
1.5 | - erf need to be declared, pgi compiler (6.2) complains |
12:13 | paulatto |
PW/grid_paw_routines.f90
1.4 | Maybe this was the cause of the crashes with phonon code. |
11:56 | cavazzon |
PW/rdiaghg.f90
1.22 | - changes to save memory in case of 'david+para' only |
11:55 | cavazzon |
PW/cdiaghg.f90
1.31 | - clock added for pcdiaghg too |
11:53 | cavazzon |
PW/setup.f90
1.119 | - print out info on the parallelization of eigenstates matrixes, ortho group |
10:17 | cavazzon |
CPV/cpr.f90
1.176 CPV/ortho_base.f90 1.40 | - some loop substituted with blas call (DGER) - use of matrix symmetry to reduce communications and computations in sigset and tauset |
09:47 | paulatto |
PH/q_points.f90
1.9 | Added '&' as g95 complained for missing '&' in continued character constant |
08:24 | dalcorso |
Modules/parameters.f90
1.25 Modules/pseudo_types.f90 1.18 Modules/read_paw.f90 1.4 atomic/atomic_paw.f90 1.16 atomic/elsdps_paw.f90 1.3 atomic/gener_pseudo.f90 1.32 atomic/ld1_readin.f90 1.56 atomic/ld1_setup.f90 1.28 atomic/ld1inc.f90 1.34 atomic/parameters.f90 1.8 atomic/run_pseudo.f90 1.24 atomic/set_rho_core.f90 1.21 | Reintroduced the changes to the paw pseudopotential generetion, not merged in the commit of two days ago. |
08:20 | giannozz |
CPV/Makefile
1.110 CPV/greenf.f90 1.4 CPV/make.depend 1.36 CPV/potentials.f90 1.49 | Obsolete file removed |
06:50 | paulatto |
PW/set_rhoc.f90
1.25 | Undone previous commit. |
2007-09-19 | |||
15:36 | cavazzon |
PW/electrons.f90
1.146 | - wrong WRITE syntax, xlf complains |
14:40 | dalcorso |
Modules/electrons_base.f90
1.39 PW/atomic_rho.f90 1.25 PW/atomic_wfc.f90 1.19 PW/cubicsym.f90 1.10 PW/divide_et_impera.f90 1.19 | Small changes were erased by yesteday commit. Reverted to the original routines. |
14:16 | dalcorso |
PW/kpoint_grid.f90
1.16 PW/sum_band.f90 1.54 PW/symrho_mag.f90 1.7 | Old versions of these routines was commited yesterday, so the noncollinear stuff was not working any more. Reverted to the new version. |
09:35 | dalcorso |
atomic/dirsol.f90
1.10 atomic/scf.f90 1.17 | Clean-up. Improved convergence and more clear output when the KS solution is not obtained for rel=2. |
06:36 | paulatto |
Modules/atom.f90
1.8 | Fixed stupid syntax that was working only with ifort 10. LP |
2007-09-18 | |||
15:18 | giannozz |
Doc/BUGS
1.31 Doc/CREDITS 1.22 Doc/INPUT_PW 1.103 | Documentation updated |
14:28 | giannozz |
PW/ccgdiagg.f90
1.21 PW/cegterg.f90 1.37 PW/cinitcgg.f90 1.20 PW/complex_diis_module.f90 1.10 PW/diis_base.f90 1.4 PW/rcgdiagg.f90 1.7 PW/real_diis_module.f90 1.10 PW/regterg.f90 1.22 | In all diagonalization-related routines, ndmx => npwx, ndim => npw . Why? because the presence of different variables with the same name makes usage of "grep" ineffective... |
14:10 | paulatto |
Modules/grid_paw_variables.f90
1.3 Modules/read_paw.f90 1.3 PW/electrons.f90 1.145 | Removed unused array r2 in grid_paw_variables, minor change in electrons. |
13:35 | paulatto |
Modules/grid_paw_variables.f90
1.2 Modules/read_paw.f90 1.2 Modules/uspp.f90 1.25 PW/grid_paw_routines.f90 1.3 PW/init_us_1.f90 1.43 PW/rad_paw_routines.f90 1.3 PW/read_pseudo.f90 1.12 | Now using sparse array for augmentation function (should) massively reduce
memory usage. A similar trick could be used for pfunc and ptfunc too (and
for ultrasoft's qfunc), but it requires a bit more time. Minimal fix in run_example. |
10:05 | paulatto |
Modules/atom.f90
1.7 Modules/autopilot.f90 1.14 Modules/clocks.f90 1.26 Modules/electrons_base.f90 1.38 Modules/grid_paw_variables.f90 1.1 Modules/parameters.f90 1.24 Modules/pseudo_types.f90 1.17 Modules/read_paw.f90 1.1 Modules/upf_to_internal.f90 1.5 Modules/uspp.f90 1.24 Gamma/Makefile 1.137 PP/Makefile 1.166 pwtools/make.depend 1.9 upftools/Makefile 1.31 upftools/make.depend 1.7 CPV/Makefile 1.109 D3/Makefile 1.126 Modules/Makefile 1.83 Modules/make.depend 1.26 PW/Makefile 1.170 PW/make.depend 1.43 PWCOND/Makefile 1.102 VdW/Makefile 1.16 PH/Makefile 1.147 PW/atomic_wfc.f90 1.18 PW/cubicsym.f90 1.9 PW/divide_et_impera.f90 1.18 PW/init_at_1.f90 1.11 PW/kpoint_grid.f90 1.15 PW/paw.f90 1.20 atomic/Makefile 1.44 atomic/make.depend 1.16 PW/atomic_rho.f90 1.24 PW/clean_pw.f90 1.43 PW/grid_paw_routines.f90 1.2 PW/rad_paw_routines.f90 1.2 PW/electrons.f90 1.144 PW/print_clock_pw.f90 1.25 PW/allocate_nlpot.f90 1.36 PW/force_us.f90 1.22 PW/hinit0.f90 1.17 PW/init_run.f90 1.25 PW/init_us_1.f90 1.42 PW/mix_rho.f90 1.61 PW/newd.f90 1.31 PW/paw_xc.f90 1.1 PW/potinit.f90 1.41 PW/rad_paw_trash.f90 1.2 PW/read_pseudo.f90 1.11 PW/set_rhoc.f90 1.24 PW/setup.f90 1.118 PW/summary.f90 1.55 PW/symrho_mag.f90 1.6 PW/openfil.f90 1.36 PW/sum_band.f90 1.53 atomic/ascheqps.f90 1.16 atomic/ascheqps_drv.f90 1.4 atomic/elsdps_paw.f90 1.2 atomic/gener_pseudo.f90 1.31 atomic/ld1_readin.f90 1.55 atomic/ld1_writeout.f90 1.19 atomic/ld1inc.f90 1.33 atomic/normalize.f90 1.10 atomic/write_results.f90 1.26 atomic/atomic_paw.f90 1.15 atomic/ld1_setup.f90 1.27 atomic/parameters.f90 1.7 atomic/run_pseudo.f90 1.23 atomic/set_rho_core.f90 1.20 | SCF with Projector-Augmented Wave Pseudopotential (PAW) routines added. This means that a lot of routines have been modified and a few files have been added. During the year several people have contributed to this code, mainly Guido Fratesi, Ricardo Mazzarello, Stefano de Gironcoli, Andrea Dal Corso and me (Lorenzo Paulatto). A brief report of modified or added files follows, further down you will find a loger report of modifications that was necessary to merge develop_PAW branch with the current CVS version. Current version is not 100% functional, but it doesn't brake anything else and can be used to generate and test PAW pseudopotential. ************************************* *** Brief report of modifications *** ************************************* Modified files: PW/clean_pw.f90 PW/electrons.f90 PW/print_clock_pw.f90 PW/hinit0.f90 PW/potinit.f90 PW/newd.f90 PW/summary.f90 PW/setup.f90 PW/read_pseudo.f90 PW/init_us_1.f90 PW/init_run.f90 PW/mix_rho.f90 atomic/atomic_paw.f90 atomic/write_paw_recon.f90 atomic/ld1_writeout.f90 atomic/write_resultsps.f90 atomic/ld1inc.f90 atomic/ld1_readin.f90 atomic/gener_pseudo.f90 atomic/parameters.f900 atomic/run_pseudo.f900 atomic/set_rho_core.f90 atomic/pseudovloc.f90 Modules/read_upf.f90 Modules/uspp.f90 Modules/pseudo_types.f90 Modules/parameters.f90 Added files: PW/grid_paw_routines.f90 PW/rad_paw_routines.f90 Modules/grid_paw_variables.f90 Modules/read_paw.f90 Added files that will be removed: PW/rad_paw_trash.f90 PW/paw_xc.f90 Examples: examples/PAWexample contains a full test of PAW pseudopotential for Oxygen. The test consist in these tasks: - 2 norm conserving, 2 US and 4 PAW pseudopotentials are generated and tested in ld1 - pw test for an isolated O atom at different cutoffs - pw test for an O2 molecule at different O-O distance please read examples/PAWexample/README for (a few) details. NOTES: 1. new modifications to atomic_paw (and related) from ADC have been rolled back, as they were breaking a lot of things, I will reintroduce them later when I am sure that everything works properly. 2. the files PW/paw_xc.f90 and Modules/rad_paw_trash.f90 will be removed in the next few weeks. TODO: 1. use new ld1 XC code as much as possible, and remove legacy XC routines from rad_paw_routines 2. full self-consistency with radial energies 3. make new Harris-Foulkes estimate paw-aware 4. provide some kind error estimate 5. FORCES and stress!! (require symmetrization of becsums) 6. cleanup ************************ *** merge of PW code *** ************************ Versions notation: OLD=version from 2 years ago used as reference to generate the patches NEW=CURRENT=current trunk version PAW=current develop_PAW version Note: pseudo-potential input and allocation routines changed a lot in the last years, this is a diagram: OLD:PW/readin ~~> PAW:PW/read_pseudo --> disappears pops out --> PAW:PW/readin ~~> NEW:PW/read_pseudo added files: Modules/read_paw.f90 (contains module read_paw_module with subroutines paw_io nullify_pseudo_paw, allocate_pseudo_paw and deallocate_pseudo_paw previously in removed file Modules/readpseudo.f90. Also contains module paw_to_internal with subroutine set_pseudo_paw, previously in upf_to_internal.f90) PW/paw_xc.f90 (contains OLD=PAW xc and gcxc routines as adapting paw grid code to use new routines was very error prone and quite worthless, as it has to be removed anyway) Conflicts reported by CVS during merge: DONE */Makefiles (all replaced with new, redone by hand) DONE flib/functionals.f90 (nothing to do) DONE Modules/functionals.f90 (RNV == replaced with NEW version) DONE Modules/atom.f90 (trivial: duped rgrid) DONE Modules/autopilot.f90 (trivial) DONE Modules/bfgs_module.f90 (RNV) DONE Modules/cell_base.f90 (RNV) DONE Modules/check_stop.f90 (RNV) DONE Modules/constants.f90 (RNV) DONE Modules/constraints_module.f90 (RNV) DONE Modules/energies.f90 (RNV) DONE Modules/input_parameters.f90 (RNV) DONE Modules/ions_base.f90 (RNV, has 3 new subs) DONE Modules/ions_nose.f90 (RNV) DONE Modules/parameters.f90 (actually RNV) DONE Modules/path_base.f90 (RNV) DONE Modules/path_opt_routines.f90 (RNV) DONE Modules/path_reparametrisation.f90 (RNV) DONE Modules/path_variables.f90 (RNV) DONE Modules/pseudo_types.f90 (cleaned double def of paw_t) DONE Modules/read_cards.f90 (RNV) DONE Modules/read_namelists.f90 (checked and RNV) DONE Modules/uspp.f90 (trivial) DONE Modules/xml_io_base.f90 (RNV) DONE PW/read_pseudo.f90 (merged by hand with PAW PW/readin) DONE PW/bp_calc_btq.f90 (trivial) DONE PW/c_bands.f90 (actually RNV) DONE PW/ccgdiagg.f90 (RNV) DONE PW/cegterg.f90 (RNV) DONE PW/cft3s.f90 (RNV) DONE PW/cinitcgg.f90 (RNV) DONE PW/c_phase_field.f90 (RNV) DONE PW/divide_et_impera.f90 (nothing to do?) DONE PW/exx.f90 (RNV) DONE PW/hinit0.f90 (easy) DONE PW/h_psi.f90 (RNV) DONE PW/init_run.f90 (easy) DONE PW/kpoint_grid.f90 (nothing to do?) DONE PW/newd.f90 (required mod in newd_paw_grid, CHECK!!) DONE PW/openfil.f90 (actually RNV) DONE PW/paw.f90 (actually RNV) DONE PW/punch.f90 (RNV) DONE PW/pwscf.f90 (quite RNV) DONE PW/set_kup_and_kdw.f90 (RNV) DONE PW/setup.f90 (RNV + 2 line merged by hand) DONE PW/sgama.f9 (actually RNV) DONE PW/sgam_at_mag.f90 (actually RNV) DONE PW/stop_run.f90 (actually RNV) DONE PW/stres_gradcorr.f90 (actually RNV) DONE PW/symrho_mag.f90 (nothing to do) DONE PW/v_of_rho.f90 (RNV) DONE PW/compute_fes_grads.f90 (RNV) DONE PW/gradcorr.f90 (RNV) DONE PW/input.f90 (RNV) DONE PW/pw_restart.f90 (RNV) DONE PW/read_ncpp.f90 (actually RNV) DONE PW/summary.f90 (RNV + inserted new PP type) DONE PW/wfcinit.f90 (RNV) the hard ones: DONE PW/electrons.f90 (adapted code to new syntaxes, a lot of cleanup, removed some PAW junk that can be readded later, removed parts that were applyed twice, or had been removed in trunk, the rhog allocations and usage may need fixes) DONE PW/mix_rho.f90 (merged tauk and paw additions, a bit of cleanup and smarter variables names) DONE PW/init_us_1.f90 (qtot redefined with "triangular" index nb,mb-->ijv) modified for compiling: Modules/io_files.f90 (depatched) PW/pwcom.f90 (depatched) Modules/parameters.f90 (temporary readded cp_lmax = lmaxx+1) PW/newd.f90 (merge was wrong, redone mostly by hand) PW/read_ncpp.f90 (depatched) PW/read_pseudo (small fixes) PW/sgam_at_mag.f90 (depatched) PW/sgama.f90 (depatched) PW/stres_gradcorr.f90 (depatched) modified for running: PW/clean_pw.f90 (added call to deallocate_paw_internals) Modifications to PAW routines: 1. compute_onecenter_charges and compute_onecenter_charges modified to comply with new structure of v_xc (in v_of_rho.f90), requiring new g-space densities to be saved and computed --> using old xc routines as this code will be removed. 2. qrad size has changed, prad and ptrad had to be changed accordingly. 3. several minor modifications to use new radial grid structure. 4. infomsg arguments changed, very funny bug followed. 5. added new routine deallocate_paw_internals, called by PW/clean_pw.f90 required to run pp.x with more than one q-point(and good programming practice) ************************* *** merge of LD1 code *** ************************* 2nd try: atomic code replaced with current version, then merge by hand the files that are used by paw subsystem: * atomic_paw.f90 (replaced with most recent version from develop_PAW routine us2paw and paw2us taken from newer trunk version, a lot of minor changes.) * gener_pseudo.f90 (fixes) * ld1inc.f90 (PAW variables added) * ld1_readin.f90 (PAW variables added, I am not sure if lpaw should go in input or inputp namelist) * ld1_writeout.f90 (it was only necessary to add a few lines) * pseudovloc.f90 (nothing to do) * run_pseudo.f90 (almost nothing to do) * set_rho_core.f90 (readded a few lines for lnc2paw) * write_paw_recon.f90 (nothing to do) * write_resultsps.f90 (nothing to do: trunk version is more PAW-aware than PAW version) Main problems were found in subroutines run_pseudo and gen_pseudo, a little code had to be rewritten to comply with new variable names and fix with merge. TODO: fix atomic_paw routines to use minimal allocated arrays insetad of ndmx sized ones; try to use the pawet as much as possible. Remove test lines and other garbage. Find a fix for PAW2. The first week of september Andrea Dal Corso uploaded a few modifications to the atomic_paw routines. I had to rollback them as the structure of atomic_paw has changed a lot and reimplementing them is probably easier and definitely safer than fixing everything. I will do it soon, I swear! LP |
2007-09-17 | |||
10:02 | seitsonen |
GIPAW/compute_sigma.f90
1.8 | - Write the whole sigma tensor
- Wrong dimension for 'reduce()' ('na' is a loop index, 'nat' the correct
dimension - what all beautiful bugs one finds when compiling with
different compilers) apsi |
09:42 | cavazzon |
CPV/chargedensity.f90
1.34 CPV/fftdrv.f90 1.27 CPV/forces.f90 1.32 | - tasks group cleanup, removed some redundant arrays to save memory |
09:41 | cavazzon |
CPV/ortho_base.f90
1.39 | - added info on the ortho grid for matrix distribution |
09:38 | cavazzon |
Modules/task_groups.f90
1.17 | - cleanup, mpi_comm_split used in place of mpi_group_incl+mpi_comm_create on some system (SGI altix) this was causing problem with group handler. with mpi_comm_split the logic is also more clear, hopefully. |
09:35 | cavazzon |
Modules/fft_base.f90
1.36 | - cleanup, now there is only one scatter function |
09:20 | giannozz |
tests/check-pw.x.j
1.6 tests/metadyn.in 1.1 tests/metadyn.ref 1.1 | Automated tests updated, metadynamics test added |
09:04 | umari |
CPV/input.f90
1.145 | Now electron_dynamics='cg' works properly. P.U. |
08:59 | dalcorso |
atomic/ld1_readin.f90
1.54 | Small change. Zed up to 103 allowed. |
2007-09-16 | |||
16:13 | dalcorso |
atomic/ld1_readin.f90
1.53 atomic/write_results.f90 1.25 atomic_doc/INPUT_LD1 1.36 | Small change. The speed of light is written in output when rel>0. In the all-electron case the default for xmin is brought back to -7 for rel=0 and taken -10 for rel>0. |
2007-09-14 | |||
16:19 | dalcorso |
Modules/radial_grids.f90
1.4 | Increased ndmx. |
16:01 | dalcorso |
atomic_doc/all-electron/h.in
1.4 atomic_doc/all-electron/he.in 1.3 | These inputs use the previous xmin. |
15:49 | dalcorso |
atomic/scf.f90
1.16 | The new gga gradient is used also in the all-electron case. |
15:40 | dalcorso |
Modules/constants.f90
1.33 atomic/dir_outward.f90 1.7 atomic/dirsol.f90 1.9 atomic/ld1_readin.f90 1.52 atomic/ld1inc.f90 1.32 atomic/lschps.f90 1.7 atomic_doc/INPUT_LD1 1.35 | Introduced the constant c_au, speed of light in atomic units, and used it consistently in the atomic code. Modified the default for xmin (-12.0) and dx (0.008) when iswitch=1, otherwise the total energy is not fully converged. (experimental) |
07:30 | giannozz |
examples/README
1.24 examples/example24/README 1.2 examples/example24/run_example 1.4 examples/example24/reference/ni.nscf.out 1.1 examples/example24/reference/ni.phG.out 1.1 examples/example24/reference/ni.phX.out 1.1 examples/example24/reference/ni.scf.out 1.1 examples/example24/reference/ni_so.nscf.out 1.1 examples/example24/reference/ni_so.phG.out 1.1 examples/example24/reference/ni_so.phX.out 1.1 examples/example24/reference/ni_so.scf.out 1.1 examples/example24/reference/pt.nscf.out 1.1 examples/example24/reference/pt.phG.out 1.1 examples/example24/reference/pt.phX.out 1.1 examples/example24/reference/pt.scf.out 1.1 examples/example32/README 1.2 examples/example32/run_example 1.6 examples/example32/reference/h2o.cp.out 1.7 examples/example32/reference/h2o.vib.analysis 1.6 | Example 32 (VIB) removed; example 35 moved to 24 (it fills a gap...); README updated |
2007-09-13 | |||
15:20 | umari |
CPV/efermi.f90
1.12 CPV/inner_loop_cold.f90 1.12 CPV/wave.f90 1.29 | Small bugs corrected,
now ensemble dft+nspin=2 is working agian
The case cold-smearing has been tested
the case fermi-dirac is stll to be checked P.U. |
12:42 | giannozz |
PH/phonon.f90
1.55 | The previous fix was breaking something else, I hope this one is good |
11:33 | giannozz |
PH/phonon.f90
1.54 | Case lnscf + lsda was also producing twice the neede k-points |
11:32 | giannozz |
examples/README
1.23 examples/daily_test 1.8 examples/example02/README 1.4 examples/example02/run_example 1.6 examples/example02/reference/c.phG.out 1.15 examples/example02/reference/c.scf.out 1.17 examples/example02/reference/ni.nscf.out 1.17 examples/example02/reference/ni.phX.out 1.16 examples/example02/reference/ni.scf.out 1.17 examples/example02/reference/si.nscfX.out 1.17 examples/example02/reference/si.nscfXsingle.out 1.17 examples/example02/reference/si.phG.out 1.15 examples/example02/reference/si.phX.out 1.15 examples/example02/reference/si.phXsingle.out 1.15 examples/example02/reference/si.scf.out 1.17 examples/example24/run_example 1.3 examples/example24/reference/quartz.efg.out 1.10 examples/example24/reference/quartz.scf.out 1.13 | Removed obsolete example 24, exaple 02 updated and simplified |
10:33 | paulatto |
atomic/ld1_readin.f90
1.51 | A check for conflicting input was in the wrong place, causing possible crashes and no check. LP |
10:31 | paulatto |
atomic/ascheqps.f90
1.15 | If the bisection algorithm was used the initialization of "count" could be skipped. LP |
09:27 | dalcorso |
atomic/parameters.f90
1.6 | Another parameter change. |
2007-09-11 | |||
16:00 | dalcorso |
Modules/pseudo_types.f90
1.16 atomic/Makefile 1.43 atomic/atomic_paw.f90 1.14 atomic/elsdps_paw.f90 1.1 atomic/gener_pseudo.f90 1.30 atomic/ld1_readin.f90 1.50 atomic/ld1_setup.f90 1.26 atomic/ld1inc.f90 1.31 atomic/run_pseudo.f90 1.22 atomic/run_test.f90 1.24 atomic/start_potps.f90 1.11 atomic/write_resultsps.f90 1.20 | A tentative to improve the paw pseudopotential generation and test. Main changes: The PAW file contains three new arrays (els, jjs, rcutus). Please update the reader in pw to use these pseudopotentials. The starting charge and wavefunctions are calculated from the all electron wavefunctions of the current configuration. The n1 and n1~ charges are set to zero outside the sphere before computing energies and potentials. The n1 and n1~ charges are set to zero when n~ becomes lower than 10^-11 before descreening the effective potentials. The energy terms are exported to the ld1 variables and printed. Bug fix: The product of the wavefunctions and the projectors is done until ikk not irc. Added two examples of generation and test (Cu and Si). |
10:37 | giannozz |
iotk/src/iotk_attr+COMPLEX1_0.f90
1.9 iotk/src/iotk_attr+COMPLEX2_0.f90 1.9 iotk/src/iotk_attr+COMPLEX3_0.f90 1.3 iotk/src/iotk_attr+COMPLEX4_0.f90 1.3 iotk/src/iotk_attr+INTEGER1_0.f90 1.8 iotk/src/iotk_attr+INTEGER2_0.f90 1.8 iotk/src/iotk_attr+INTEGER3_0.f90 1.3 iotk/src/iotk_attr+INTEGER4_0.f90 1.3 iotk/src/iotk_attr+LOGICAL1_0.f90 1.8 iotk/src/iotk_attr+LOGICAL2_0.f90 1.8 iotk/src/iotk_attr+LOGICAL3_0.f90 1.3 iotk/src/iotk_attr+LOGICAL4_0.f90 1.3 iotk/src/iotk_attr+REAL1_0.f90 1.8 iotk/src/iotk_attr+REAL2_0.f90 1.8 iotk/src/iotk_attr+REAL3_0.f90 1.3 iotk/src/iotk_attr+REAL4_0.f90 1.3 iotk/src/iotk_attr.spp 1.5 iotk/src/iotk_dat+CHARACTER1_0.f90 1.8 iotk/src/iotk_dat+CHARACTER1_3.f90 1.7 iotk/src/iotk_dat+CHARACTER1_6.f90 1.3 iotk/src/iotk_dat+COMPLEX1_0.f90 1.7 iotk/src/iotk_dat+COMPLEX1_3.f90 1.7 iotk/src/iotk_dat+COMPLEX1_6.f90 1.3 iotk/src/iotk_dat+COMPLEX2_0.f90 1.7 iotk/src/iotk_dat+COMPLEX2_3.f90 1.7 iotk/src/iotk_dat+COMPLEX2_6.f90 1.3 iotk/src/iotk_dat+COMPLEX3_0.f90 1.3 iotk/src/iotk_dat+COMPLEX3_3.f90 1.3 iotk/src/iotk_dat+COMPLEX3_6.f90 1.3 iotk/src/iotk_dat+COMPLEX4_0.f90 1.3 iotk/src/iotk_dat+COMPLEX4_3.f90 1.3 iotk/src/iotk_dat+COMPLEX4_6.f90 1.3 iotk/src/iotk_dat+INTEGER1_0.f90 1.7 iotk/src/iotk_dat+INTEGER1_3.f90 1.7 iotk/src/iotk_dat+INTEGER1_6.f90 1.3 iotk/src/iotk_dat+INTEGER2_0.f90 1.7 iotk/src/iotk_dat+INTEGER2_3.f90 1.7 iotk/src/iotk_dat+INTEGER2_6.f90 1.3 iotk/src/iotk_dat+INTEGER3_0.f90 1.3 iotk/src/iotk_dat+INTEGER3_3.f90 1.3 iotk/src/iotk_dat+INTEGER3_6.f90 1.3 iotk/src/iotk_dat+INTEGER4_0.f90 1.3 iotk/src/iotk_dat+INTEGER4_3.f90 1.3 iotk/src/iotk_dat+INTEGER4_6.f90 1.3 iotk/src/iotk_dat+LOGICAL1_0.f90 1.7 iotk/src/iotk_dat+LOGICAL1_3.f90 1.7 iotk/src/iotk_dat+LOGICAL1_6.f90 1.3 iotk/src/iotk_dat+LOGICAL2_0.f90 1.7 iotk/src/iotk_dat+LOGICAL2_3.f90 1.7 iotk/src/iotk_dat+LOGICAL2_6.f90 1.3 iotk/src/iotk_dat+LOGICAL3_0.f90 1.3 iotk/src/iotk_dat+LOGICAL3_3.f90 1.3 iotk/src/iotk_dat+LOGICAL3_6.f90 1.3 iotk/src/iotk_dat+LOGICAL4_0.f90 1.3 iotk/src/iotk_dat+LOGICAL4_3.f90 1.3 iotk/src/iotk_dat+LOGICAL4_6.f90 1.3 iotk/src/iotk_dat+REAL1_0.f90 1.7 iotk/src/iotk_dat+REAL1_3.f90 1.7 iotk/src/iotk_dat+REAL1_6.f90 1.3 iotk/src/iotk_dat+REAL2_0.f90 1.7 iotk/src/iotk_dat+REAL2_3.f90 1.7 iotk/src/iotk_dat+REAL2_6.f90 1.3 iotk/src/iotk_dat+REAL3_0.f90 1.3 iotk/src/iotk_dat+REAL3_3.f90 1.3 iotk/src/iotk_dat+REAL3_6.f90 1.3 iotk/src/iotk_dat+REAL4_0.f90 1.3 iotk/src/iotk_dat+REAL4_3.f90 1.3 iotk/src/iotk_dat+REAL4_6.f90 1.3 iotk/src/iotk_dat.spp 1.5 iotk/src/iotk_misc.f90 1.7 iotk/src/iotk_misc.spp 1.5 iotk/src/iotk_scan.f90 1.8 iotk/src/iotk_scan.spp 1.7 iotk/src/iotk_str.f90 1.6 iotk/src/iotk_str.spp 1.4 iotk/src/iotk_write.f90 1.5 iotk/src/iotk_write.spp 1.4 | Removed comments in italian (courtesy of Andrea Ferretti) |
07:57 | giannozz |
PH/make.depend
1.21 PW/make.depend 1.42 atomic/make.depend 1.15 pwtools/make.depend 1.8 upftools/make.depend 1.6 | Module dependencies (make.depend) updated |
07:16 | dalcorso |
Modules/pseudo_types.f90
1.15 | Sorry. The same parameter is defined in two places. (to be cleaned) |
2007-09-10 | |||
16:29 | dalcorso |
atomic/parameters.f90
1.5 | Small change. Increased the maximum number of pseudowavefunctions. |
16:27 | dalcorso |
atomic/compute_chi.f90
1.16 | Small change. |
15:58 | dalcorso |
PW/cegterg.f90
1.36 | Bug (?) fix: on my notebook, sometimes the 'nscf' calculation crashes randomly. I do not know if this is the solution but in the example that I had this change solved the problem. |
15:36 | umari |
CPV/cg_sub.f90
1.61 CPV/efermi.f90 1.11 CPV/inner_loop_cold.f90 1.11 | Routine inner_loop_cold used also for fermi-dirac smearing,
spin polarization still to be verfied P.U. |
09:36 | cavazzon |
PW/rotate_wfc_nc.f90
1.4 | - added version of the subroutine with distributed matrixes, this is to avoid the allocation of large arrays for large symulated systems |
2007-09-08 | |||
22:40 | cavazzon |
PW/rotate_wfc_gamma.f90
1.7 | - added version of the subroutine with distributed matrixes, this is to avoid the allocation of large arrays for large symulated systems |
22:06 | cavazzon |
PW/rotate_wfc.f90
1.10 | - added version of the subroutine with distributed matrixes, this is to avoid the allocation of large arrays for large symulated systems |
2007-09-07 | |||
07:29 | dalcorso |
PH/deallocate_phq.f90
1.5 | Missing deallocation. |
07:28 | dalcorso |
atomic/ld1_readin.f90
1.49 | Small problem. Check not correct in some cases. |
2007-09-06 | |||
11:19 | giannozz |
PW/compute_fes_grads.f90
1.44 PW/input.f90 1.220 | lsda was not explicitly initialized in some cases + spelling |
10:08 | dalcorso |
PW/set_rhoc.f90
1.23 | Small change. Update of the (commented) calculation of the core-core energy with the change of the call to v_xc. |
10:02 | dalcorso |
PH/phonon.f90
1.53 | Bug fix: the phonon code was using too many k points with ldisp=.true. and nspin=2. |
09:59 | giannozz |
tests/README
1.4 tests/atom-lsda.ref 1.3 tests/atom-pbe.ref 1.4 tests/atom-sigmapbe.ref 1.4 tests/atom.ref 1.3 tests/check-pw.x.j 1.5 tests/lattice-ibrav0-abc.ref 1.3 tests/lattice-ibrav0-cell_parameters+a.ref 1.3 tests/lattice-ibrav0-cell_parameters+celldm.ref 1.3 tests/lattice-ibrav0-cell_parameters.ref 1.3 tests/lattice-ibrav1-kauto.ref 1.3 tests/lattice-ibrav1.ref 1.3 tests/lattice-ibrav10-kauto.ref 1.3 tests/lattice-ibrav10.ref 1.3 tests/lattice-ibrav11-kauto.ref 1.3 tests/lattice-ibrav11.ref 1.3 tests/lattice-ibrav12-kauto.ref 1.3 tests/lattice-ibrav12.ref 1.3 tests/lattice-ibrav13-kauto.ref 1.3 tests/lattice-ibrav13.ref 1.3 tests/lattice-ibrav14-kauto.ref 1.3 tests/lattice-ibrav14.ref 1.3 tests/lattice-ibrav2-kauto.ref 1.3 tests/lattice-ibrav2.ref 1.3 tests/lattice-ibrav3-kauto.ref 1.3 tests/lattice-ibrav3.ref 1.3 tests/lattice-ibrav4-kauto.ref 1.3 tests/lattice-ibrav4.ref 1.3 tests/lattice-ibrav5-kauto.ref 1.3 tests/lattice-ibrav5.ref 1.3 tests/lattice-ibrav6-kauto.ref 1.3 tests/lattice-ibrav6.ref 1.3 tests/lattice-ibrav7-kauto.ref 1.3 tests/lattice-ibrav7.ref 1.3 tests/lattice-ibrav8-kauto.ref 1.3 tests/lattice-ibrav8.ref 1.3 tests/lattice-ibrav9-kauto.ref 1.3 tests/lattice-ibrav9.ref 1.3 tests/lsda-cg.ref 1.3 tests/lsda-mixing_TF.ref 1.3 tests/lsda-mixing_localTF.ref 1.3 tests/lsda-mixing_ndim.ref 1.3 tests/lsda-nelup+neldw.ref 1.3 tests/lsda-tot_magnetization.ref 1.3 tests/lsda.ref 1.4 tests/lsda.ref2 1.3 tests/md.ref 1.3 tests/metal-fermi_dirac.ref 1.3 tests/metal-gaussian.ref 1.3 tests/metal-tetrahedra.ref 1.3 tests/metal-tetrahedra.ref2 1.2 tests/metal.ref 1.3 tests/metal.ref2 1.2 tests/neb1-H2+H.in 1.1 tests/neb1-H2+H.ref 1.1 tests/neb2-H2+H-symm.in 1.1 tests/neb2-H2+H-symm.ref 1.1 tests/neb3-H2+H-asym.in 1.1 tests/neb3-H2+H-asym.ref 1.1 tests/noncolin-cg.ref 1.3 tests/noncolin-constrain_angle.ref 1.3 tests/noncolin-constrain_atomic.ref 1.3 tests/noncolin-constrain_total.ref 1.3 tests/noncolin.ref 1.4 tests/noncolin.ref2 1.3 tests/relax-damped.ref 1.3 tests/relax-pot_extrap1.ref 1.3 tests/relax-pot_extrap2.ref 1.3 tests/relax.ref 1.3 tests/relax2-bfgs_ndim3.ref 1.3 tests/relax2-wfc_extrapol1.ref 1.3 tests/relax2-wfc_extrapol2.ref 1.3 tests/relax2.ref 1.3 tests/scf-cg.ref 1.3 tests/scf-disk_io.ref 1.3 tests/scf-gamma.ref 1.3 tests/scf-k0.ref 1.3 tests/scf-kauto.ref 1.3 tests/scf-mixing_TF.ref 1.3 tests/scf-mixing_beta.ref 1.3 tests/scf-mixing_localTF.ref 1.3 tests/scf-mixing_ndim.ref 1.3 tests/scf-wf_collect.ref 1.3 tests/scf.ref 1.3 tests/scf.ref2 1.2 tests/spinorbit.ref 1.4 tests/spinorbit.ref2 1.2 tests/uspp-cg.ref 1.3 tests/uspp-mixing_TF.ref 1.3 tests/uspp-mixing_localTF.ref 1.3 tests/uspp-mixing_ndim.ref 1.3 tests/uspp-singlegrid.ref 1.4 tests/uspp.ref 1.4 tests/uspp.ref2 1.3 tests/uspp2.ref 1.4 tests/vc-relax1.ref 1.2 tests/vc-relax2.ref 1.2 | Added tests for neb |
2007-09-05 | |||
16:20 | giannozz |
CPV/cp_restart.f90
1.84 | Fixed weird problem with left-handed axis: volume calculated as determinant of the matrix of the axis is negative! Thanks to Timothy Havel who found the bug and the solution |
15:18 | giannozz |
CPV/read_pseudo.f90
1.63 | Oops... |
11:02 | giannozz |
PW/bp_calc_btq.f90
1.21 PW/make.depend 1.41 PW/read_ncpp.f90 1.27 | Removed references to static dimension ndmx |
11:00 | giannozz |
Modules/make.depend
1.25 Modules/radial_grids.f90 1.3 Modules/read_uspp.f90 1.14 Modules/upf_to_internal.f90 1.4 | Removed a few static arrays with dimension ndmx |
10:53 | giannozz |
CPV/cplib.f90
1.168 CPV/make.depend 1.35 CPV/read_pseudo.f90 1.62 | Removed dependency on mmaxx/ndmx |
2007-09-04 | |||
15:27 | cavazzon |
PW/Makefile
1.169 | - object: ../Modules/radial_grids.o was missing in Makefile, but "something" refers to it |
13:12 | giannozz |
tests/check-pw.x.j
1.4 | Added check on wall time spent in testing |
12:58 | cavazzon |
Modules/stick_base.f90
1.22 | - fix for INTEGER*4 overflow in subroutine that sort sticks. In all version of PW an INTEGER*4 overflow could happens when the dimension of the FFT in "z" direction (nr3) is of the order of few thousands, say >= 1000. |
12:10 | dalcorso |
pwtools/ev.f90
1.6 upftools/read_upf_tofile.f90 1.2 | Two small changes. ev.x writes the lattice constants in a.u. and in Angstrom. read_upf_tofile.x writes on file the core charge multiplied by 4 pi r^2 as the valence charge. |
08:23 | cavazzon |
Doc/eps_man.tex
1.5 | - manual for epsilon PP, from Andrea Benassi |
08:22 | cavazzon |
PP/epsilon.f90
1.11 | - new version of epsilon PP, from Andrea Benassi |
07:39 | giannozz |
PH/phq_init.f90
1.29 PH/solve_linter.f90 1.59 | Bad format |
07:37 | giannozz |
PW/startup.f90
1.34 | iargc should not be defined external: some compilers don't like it |
2007-09-03 | |||
16:10 | giannozz |
PW/mix_rho.f90
1.60 | Questionable array syntax was causing gfortran to crash (by the way: gfortran finally seems to work, or at least, the august snapshot for mac-osx intel compiles pw.x and passes all tests) |
13:13 | giannozz |
TODO
1.88 makedeps.sh 1.34 install/makedeps.sh 1.34 | Minor updates |
08:09 | dalcorso |
examples/example35/README
1.1 examples/example35/run_example 1.1 examples/example35/reference/ni.nscf.out 1.1 examples/example35/reference/ni.phG.out 1.1 examples/example35/reference/ni.phX.out 1.1 examples/example35/reference/ni.scf.out 1.1 examples/example35/reference/ni_so.nscf.out 1.1 examples/example35/reference/ni_so.phG.out 1.1 examples/example35/reference/ni_so.phX.out 1.1 examples/example35/reference/ni_so.scf.out 1.1 examples/example35/reference/pt.nscf.out 1.1 examples/example35/reference/pt.phG.out 1.1 examples/example35/reference/pt.phX.out 1.1 examples/example35/reference/pt.scf.out 1.1 pseudo/NirelPBE.RRKJ3.UPF 1.1 pseudo/NisrPBE.RRKJ3.UPF 1.1 pseudo/PtrelPBE.RRKJ3.UPF 1.1 | Added an example of phonon calculation with noncollinear/spin-orbit GGA. |
07:20 | dalcorso |
PH/Makefile
1.146 PH/addnlcc.f90 1.14 PH/compute_vsgga.f90 1.1 PH/dgradcorr.f90 1.7 PH/dv_of_drho.f90 1.13 PH/phcom.f90 1.33 PH/phq_readin.f90 1.60 PH/phq_setup.f90 1.32 PH/setup_dgc.f90 1.11 | Added the possibility to make noncollinear/spin-orbit GGA phonon calculation. (Still very experimental). |
07:03 | dalcorso |
PW/Makefile
1.168 PW/compute_rho_new.f90 1.1 PW/compute_ux.f90 1.1 PW/gradcorr.f90 1.29 PW/noncol.f90 1.14 PW/setup.f90 1.117 | Modification of the new noncollinear GGA routine. |
06:49 | dalcorso |
Modules/constants.f90
1.32 | Added eps12. |
06:43 | dalcorso |
Modules/xml_io_base.f90
1.57 | The pseudopotential file is always copied in the punch directory. |
06:40 | dalcorso |
atomic/ld1_readin.f90
1.48 atomic/ld1inc.f90 1.30 atomic/set_rho_core.f90 1.19 atomic_doc/INPUT_LD1 1.34 | Added the possibility to pseudize the core charge with two bessel function. (Experimental) |
06:32 | dalcorso |
atomic/compute_phi.f90
1.21 atomic/compute_solution.f90 1.8 atomic/integrate_outward.f90 1.6 atomic/lderivps.f90 1.14 | Clean up and small change. Now compute_phi stops if the wavefunction has nodes before r_c. |
06:28 | dalcorso |
Makefile
1.134 upftools/Makefile 1.30 | Makefile update. make tar and make upf were not working. |
2007-09-01 | |||
14:19 | cavazzon |
Modules/ptoolkit.f90
1.52 | - found a call to an MPI sub. without ierr argument, IBM MPI dumps a core, but not other MPIs! |
2007-08-31 | |||
09:54 | giannozz |
tests/.cvsignore
1.1 tests/README 1.3 tests/atom-pbe.in 1.2 tests/atom-pbe.ref 1.3 tests/atom-sigmapbe.in 1.2 tests/atom-sigmapbe.ref 1.3 tests/check-pw.x.j 1.3 tests/lsda.in 1.2 tests/lsda.ref 1.3 tests/lsda.ref2 1.2 tests/md.in 1.2 tests/noncolin.in 1.2 tests/noncolin.ref 1.3 tests/noncolin.ref2 1.2 tests/uspp-singlegrid.in 1.2 tests/uspp-singlegrid.ref 1.3 tests/uspp.in 1.2 tests/uspp.ref 1.3 tests/uspp.ref2 1.2 tests/uspp2.in 1.2 tests/uspp2.ref 1.3 tests/vc-relax1.in 1.1 tests/vc-relax1.ref 1.1 tests/vc-relax2.in 1.1 tests/vc-relax2.ref 1.1 | added tests for variable-cell relaxation; tighter convergence threshold for some tests to get less shaky results (especially for stress) |
08:19 | giannozz |
PW/clean_pw.f90
1.42 PW/make.depend 1.40 PW/restart_from_file.f90 1.14 | 1) incorrect deallocation of a pointer in variable-cell calculations 2) restart in parallel case was likely broken because unit 'iunres' was not set to its correct value for all processors |
2007-08-29 | |||
18:54 | kkudin |
PH/phcom.f90
1.32 PH/phonon.f90 1.52 PH/phq_readin.f90 1.59 PH/q_points.f90 1.8 PW/kpoint_grid.f90 1.14 Doc/INPUT_PH 1.13 | Added new input variables (iq1, iq2, iq3) to the PH code such that it is now possible to run the PH code for just one k point out of the full dispersion grid (specified by nq1, nq2, nq3). This way there is no need to run PW with 'phonon' first for a non-Gamma k point, and perhaps, there are some other positive (or negative?) effects that I am not aware of. |
14:51 | dalcorso |
atomic/all_electron.f90
1.13 atomic/elsd_highv.f90 1.2 atomic/ld1.f90 1.15 atomic/ld1_readin.f90 1.47 atomic/ld1_setup.f90 1.25 atomic/ld1inc.f90 1.29 atomic/occ_spin.f90 1.2 atomic/run_test.f90 1.23 atomic/scf.f90 1.15 atomic/starting_potential.f90 1.7 atomic_doc/INPUT_LD1 1.33 | Introduced two new variables in namelist test. lsdts(nc) is the lsd of each configuration. Allows to make simultaneously spin-polarized and spin-unpolarized tests. frozen_core. If true the code make frozen-core transferability tests. In the all-electron calculation the core wavefunctions of the first configuration are kept fixed. |
09:59 | dalcorso |
atomic/elsd_highv.f90
1.1 atomic/set_rc_rv.f90 1.1 atomic/v_of_rho_at.f90 1.1 | Missing routines in previous commit. |
09:37 | giannozz |
CPV/cp_fpmd.f90
1.47 CPV/fftdrv.f90 1.26 | cp_fpmd: do not write info on "grid box" if absent, fixed an error message with questionable spelling fftdrv: use the same scatter algorithm as PWscf (what_scatter=1) the previous default, what_scatter=0, did not allow nr3x to differ from nr3 |
07:57 | dalcorso |
PW/gradcorr.f90
1.28 | __OLD_NONCOLIN_GGA reintroduced as default. |
07:09 | dalcorso |
atomic/Makefile
1.42 atomic/all_electron.f90 1.12 atomic/ld1_readin.f90 1.46 atomic/ld1inc.f90 1.28 atomic/starting_potential.f90 1.6 atomic/write_results.f90 1.24 atomic_doc/INPUT_LD1 1.32 | Added the calculation of the frozen-core energy. |
2007-08-28 | |||
13:07 | ceresoli |
GIPAW/Makefile
1.10 GIPAW/efg.f90 1.7 GIPAW/g_tensor_crystal.f90 1.12 GIPAW/gipaw_module.f90 1.17 GIPAW/make.depend 1.9 GIPAW/suscept_crystal.f90 1.15 | GIPAW updated to comply with the new radial_grids module. (D.C.) |
2007-08-26 | |||
08:49 | dalcorso |
atomic/write_resultsps.f90
1.19 | To be fixed: if lpaw is true the decomposition of the total energy is not calculated, so now it is not printed. |
08:44 | dalcorso |
atomic/read_pseudoupf.f90
1.14 atomic/set_rho_core.f90 1.18 atomic/write_upf.f90 1.17 | Small change. Use pi and fpi from constants module. |
2007-08-25 | |||
11:38 | dalcorso |
atomic/descreening.f90
1.17 | Bug fix. Found by Ari Seitsonen. |
08:18 | dalcorso |
atomic/ld1_readin.f90
1.45 | Small change to previous check. |
2007-08-23 | |||
16:54 | cavazzon |
Modules/mp_global.f90
1.24 | - fix for scalar build in CP, a new variable "ortho_comm_id" was not initialized properly |
10:07 | dalcorso |
atomic/ld1_readin.f90
1.44 | Introduced a check to avoid two wavefunctions with the same n,l in the test configuration. |
2007-08-22 | |||
17:06 | dalcorso |
atomic/all_electron.f90
1.11 atomic/elsd.f90 1.14 atomic/elsdps.f90 1.19 atomic/ld1inc.f90 1.27 atomic/new_potential.f90 1.11 | Clean-up of the routines that calculate the total energy. |
14:33 | mostofi |
PP/pw2wannier90.f90
1.31 | Exploit symmetry Mkb(m,n)=Mkb(n,m) when using gamma_only branch. AAM. |
10:25 | cavazzon |
CPV/ortho.f90
1.35 CPV/ortho_base.f90 1.38 | - cleanups - another large replicated array eliminated in uptadc - better definition of distributed matrix leading dimension |
10:22 | cavazzon |
CPV/cp_fpmd.f90
1.46 CPV/cplib.f90 1.167 CPV/cprsub.f90 1.93 CPV/eigs0.f90 1.22 CPV/mainvar.f90 1.29 CPV/nl_base.f90 1.24 | - cleanups |
2007-08-21 | |||
04:59 | degironc |
Doc/INPUT_PW
1.102 | updated wmass default values. |
2007-08-20 | |||
22:13 | cavazzon |
Modules/ptoolkit.f90
1.51 | - missing #endif |
22:07 | cavazzon |
PW/setup.f90
1.116 | - check for distpara with gamma_only removed |
22:06 | cavazzon |
PW/cegterg.f90
1.35 | - added a fully distributed memory pcegterg its usage can be selected specifying diagonalization = 'david+distpara' |
22:03 | cavazzon |
PW/cdiaghg.f90
1.30 | - added a fully distributed memory subroutine pcdiaghg |
22:02 | cavazzon |
PW/rdiaghg.f90
1.21 | - cleanups |
22:01 | cavazzon |
PW/regterg.f90
1.21 | - small cleanups |
21:59 | cavazzon |
Modules/ptoolkit.f90
1.50 | - changes required by cegterg matrixes parallelization - cleanups |
21:59 | cavazzon |
Modules/descriptors.f90
1.10 | - more checks on dimensions. |
21:57 | cavazzon |
Modules/mp.f90
1.33 | - changes required by cegterg matrixes parallelization |
14:37 | dalcorso |
atomic/newd_at.f90
1.8 | Bug fix. Many of the ld1inc variables needed by newd_at.f90 had not been passed. |
12:23 | dalcorso |
atomic/ld1_readin.f90
1.43 atomic/ld1inc.f90 1.26 atomic/write_results.f90 1.23 atomic/write_resultsps.f90 1.18 atomic_doc/INPUT_LD1 1.31 | In the atomic code, the conversion factor from Ry to eV can be given in input. It can be used to compare with old papers. |
06:53 | dalcorso |
PH/phq_init.f90
1.28 | Clean up. More detailed error message. |
2007-08-19 | |||
17:36 | mostofi |
PP/pw2wannier90.f90
1.30 | Added gamma_only variable to calls to Wannier90 library routines. AAM. |
16:19 | cavazzon |
Modules/ptoolkit.f90
1.49 PW/cdiaghg.f90 1.29 PW/rdiaghg.f90 1.20 PW/regterg.f90 1.20 | - wrong leading dimension used for matrix blocks ( too large! ) |
14:32 | cavazzon |
PW/regterg.f90
1.19 | - some compiler (like PGI) does not like unallocated variables to be passed as dummy argument (I think this is a compiler bug). then allocate variable on all procs with size 1 |
13:40 | dalcorso |
PW/gradcorr.f90
1.27 | A tentative to improve the GGA in the noncollinear case. The old GGA is still available compiling with the flag __OLD_NONCOLIN_GGA. This routine is experimental. (Thanks to G. Sclauzero for useful discussion). |
05:59 | mostofi |
PP/pw2wannier90.f90
1.29 | Reduce tolerance to which orthogonality of x-axis and z-axis is checked. AAM. |
2007-08-18 | |||
18:20 | cavazzon |
atomic/ld1inc.f90
1.25 | - xlf compiler complains becose the module does not have
the save attribute:
"ld1inc.f90", line 8.0: 1513-191 (S) A variable declared in the scope of a module, grid, that is of a derived type with default initialization, must have the SAVE attribute. ??? I've added the save attribute, it does not hurt anyway. |
15:56 | cavazzon |
Modules/mp.f90
1.32 | - fix for serial build |
15:47 | cavazzon |
PW/input.f90
1.219 PW/make.depend 1.39 PW/rdiaghg.f90 1.19 PW/regterg.f90 1.18 PW/setup.f90 1.115 Doc/INPUT_PW 1.101 | - new version of reghter ( preghter ) without global replicated
data. Matrixes are distributed across processors.
- to turn on the use of the new algorithm, a new value for
input parameter "diagonalization", has been introduced: diagonalization = 'david+distpara' work like david but use fully distributed memory iteration loop. Allocated memory scale down with the number of procs. Procs involved in diagonalization can be changed with input parameter "ortho_para". On multi core/CPUs often it is convenient to let only one core per CPU to work on linear algebra. User can tune the number of core involved in diag. with the keyword in electrons namelist: ortho_para = NN then the code will use the largest square smaller than NN, since matrixes are always distributed on a suqre grid of procs. Note that if NN < 2*nproc, then one proc every two is taken for parellel diag. The same for NN < 4*proc, one every four is taken. This is to minimize memory contention on multi core proc. In example, if you run with 64procs on a 4core CPU cluster, it may be convenient to specify: ortho_para = 16 So that only one core per CPU is involved in diagonalization. Further performance enhancements will be possible using OpenMP BLAS inside regter/cegter/rdiaghg/cdiaghg (to be implemented) for the time been, all this is only for gamma_only calculation, ceghter will follow... |
15:46 | cavazzon |
CPV/inner_loop_cold.f90
1.10 CPV/ortho_base.f90 1.37 | - new version of reghter ( preghter ) without global replicated
data. Matrixes are distributed across processors.
- to turn on the use of the new algorithm, a new value for
input parameter "diagonalization", has been introduced: diagonalization = 'david+distpara' work like david but use fully distributed memory iteration loop. Allocated memory scale down with the number of procs. Procs involved in diagonalization can be changed with input parameter "ortho_para". On multi core/CPUs often it is convenient to let only one core per CPU to work on linear algebra. User can tune the number of core involved in diag. with the keyword in electrons namelist: ortho_para = NN then the code will use the largest square smaller than NN, since matrixes are always distributed on a suqre grid of procs. Note that if NN < 2*nproc, then one proc every two is taken for parellel diag. The same for NN < 4*proc, one every four is taken. This is to minimize memory contention on multi core proc. In example, if you run with 64procs on a 4core CPU cluster, it may be convenient to specify: ortho_para = 16 So that only one core per CPU is involved in diagonalization. Further performance enhancements will be possible using OpenMP BLAS inside regter/cegter/rdiaghg/cdiaghg (to be implemented) |
15:45 | cavazzon |
Modules/control_flags.f90
1.72 Modules/input_parameters.f90 1.150 Modules/mp.f90 1.31 Modules/mp_global.f90 1.23 Modules/ptoolkit.f90 1.48 |
- new version of reghter ( preghter ) without global replicated
data. Matrixes are distributed across processors.
- to turn on the use of the new algorithm, a new value for
input parameter "diagonalization", has been introduced: diagonalization = 'david+distpara' work like david but use fully distributed memory iteration loop. Allocated memory scale down with the number of procs. Procs involved in diagonalization can be changed with input parameter "ortho_para". On multi core/CPUs often it is convenient to let only one core per CPU to work on linear algebra. User can tune the number of core involved in diag. with the keyword in electrons namelist: ortho_para = NN then the code will use the largest square smaller than NN, since matrixes are always distributed on a suqre grid of procs. Note that if NN < 2*nproc, then one proc every two is taken for parellel diag. The same for NN < 4*proc, one every four is taken. This is to minimize memory contention on multi core proc. In example, if you run with 64procs on a 4core CPU cluster, it may be convenient to specify: ortho_para = 16 So that only one core per CPU is involved in diagonalization. Further performance enhancements will be possible using OpenMP BLAS inside regter/cegter/rdiaghg/cdiaghg (to be implemented) |
14:24 | mostofi |
PP/pw2wannier90.f90
1.28 | Modifications to make pw2wannier90 compatible with gamma_only branch of pw. Arash Mostofi, Stefano de Gironcoli. |
06:42 | dalcorso |
atomic/compute_chi.f90
1.15 | Added the possibility to deal with strongly diverging scattering wavefunctions. (Really experimental, use with care) |
06:34 | dalcorso |
atomic/write_results.f90
1.22 | In the lsda case write the up and down all-electron wavefunctions in two separate files. |
06:24 | dalcorso |
atomic/gener_pseudo.f90
1.29 | Added the possibility to pseudize the NC wavefunctions with the TM recipe when pseudotype=3. The US wavefunctions are still pseudized with the RRKJ recipe. |
2007-08-17 | |||
21:54 | degironc |
atomic/add_exchange.f90
1.6 atomic/all_electron.f90 1.10 atomic/ascheqps_drv.f90 1.3 atomic/chargeps.f90 1.7 atomic/compute_chi.f90 1.14 atomic/compute_chi_tm.f90 1.3 atomic/compute_phi.f90 1.20 atomic/compute_phi_tm.f90 1.4 atomic/compute_phius.f90 1.13 atomic/compute_potps.f90 1.3 atomic/descreening.f90 1.16 atomic/dfx_new.f90 1.4 atomic/drho0ofvx.f90 1.4 atomic/elsdps.f90 1.18 atomic/esic.f90 1.8 atomic/find_qi.f90 1.11 atomic/gener_pseudo.f90 1.28 atomic/ld1.f90 1.14 atomic/ld1_readin.f90 1.42 atomic/ld1_setup.f90 1.24 atomic/ld1_writeout.f90 1.18 atomic/ld1inc.f90 1.24 atomic/lderiv.f90 1.14 atomic/lderivps.f90 1.13 atomic/newd_at.f90 1.7 atomic/normalize.f90 1.9 atomic/pseudovloc.f90 1.15 atomic/read_newpseudo.f90 1.11 atomic/read_pseudoupf.f90 1.13 atomic/run_pseudo.f90 1.21 atomic/run_test.f90 1.22 atomic/scf.f90 1.14 atomic/set_psi_in.f90 1.3 atomic/set_rho_core.f90 1.17 atomic/sic_correction.f90 1.11 atomic/start_potps.f90 1.10 atomic/write_paw_recon.f90 1.10 atomic/write_results.f90 1.21 atomic/write_resultsps.f90 1.17 | explicit declaration of variables in ld1inc in all routines. |
08:18 | dalcorso |
atomic/atomic_paw.f90
1.13 atomic/run_pseudo.f90 1.20 atomic/vxcgc.f90 1.10 atomic_doc/all-electron/h.in 1.3 atomic_doc/all-electron/he.in 1.2 atomic_doc/all-electron/reference/h.out 1.6 atomic_doc/all-electron/reference/he.out 1.6 | Small changes to previous commit. Use the default mesh in the examples. |
2007-08-16 | |||
16:25 | dalcorso |
atomic_doc/all-electron/reference/h.out
1.5 atomic_doc/all-electron/reference/he.out 1.5 | Examples updated. |
16:09 | dalcorso |
atomic/c6_dft.f90
1.4 atomic/descreening.f90 1.15 atomic/elsd.f90 1.13 atomic/elsdps.f90 1.17 atomic/new_potential.f90 1.10 atomic/scf.f90 1.13 atomic/set_rho_core.f90 1.16 atomic/sic_correction.f90 1.10 atomic/vxcgc.f90 1.9 atomic_doc/all-electron/h.in 1.2 | A tentative to improve the GGA instability close to the origin. |
09:46 | dalcorso |
atomic/ld1_readin.f90
1.41 | Bug fix: zval was wrong if the test and generation configurations were different. |
09:33 | dalcorso |
PW/divide_class.f90
1.10 PW/divide_class_so.f90 1.7 | Fixed a problem with D_2 classes. Problem found by Tao Sun. |
2007-08-15 | |||
19:31 | giannozz |
Modules/atom.f90
1.6 | Some compilers do not like empty continuation lines |
15:49 | dalcorso |
atomic/Makefile
1.41 atomic/write_resultsps.f90 1.16 | Makefile updated after last commit. Small change in the file ld1.test. |
2007-08-14 | |||
10:18 | giannozz |
tests/atom-lsda.ref
1.2 tests/atom-pbe.ref 1.2 tests/atom-sigmapbe.ref 1.2 tests/atom.ref 1.2 tests/check-pw.x.j 1.2 tests/lattice-ibrav0-abc.ref 1.2 tests/lattice-ibrav0-cell_parameters+a.ref 1.2 tests/lattice-ibrav0-cell_parameters+celldm.ref 1.2 tests/lattice-ibrav0-cell_parameters.ref 1.2 tests/lattice-ibrav1-kauto.ref 1.2 tests/lattice-ibrav1.ref 1.2 tests/lattice-ibrav10-kauto.ref 1.2 tests/lattice-ibrav10.ref 1.2 tests/lattice-ibrav11-kauto.ref 1.2 tests/lattice-ibrav11.ref 1.2 tests/lattice-ibrav12-kauto.ref 1.2 tests/lattice-ibrav12.ref 1.2 tests/lattice-ibrav13-kauto.ref 1.2 tests/lattice-ibrav13.ref 1.2 tests/lattice-ibrav14-kauto.ref 1.2 tests/lattice-ibrav14.ref 1.2 tests/lattice-ibrav2-kauto.ref 1.2 tests/lattice-ibrav2.ref 1.2 tests/lattice-ibrav3-kauto.ref 1.2 tests/lattice-ibrav3.ref 1.2 tests/lattice-ibrav4-kauto.ref 1.2 tests/lattice-ibrav4.ref 1.2 tests/lattice-ibrav5-kauto.ref 1.2 tests/lattice-ibrav5.ref 1.2 tests/lattice-ibrav6-kauto.ref 1.2 tests/lattice-ibrav6.ref 1.2 tests/lattice-ibrav7-kauto.ref 1.2 tests/lattice-ibrav7.ref 1.2 tests/lattice-ibrav8-kauto.ref 1.2 tests/lattice-ibrav8.ref 1.2 tests/lattice-ibrav9-kauto.ref 1.2 tests/lattice-ibrav9.ref 1.2 tests/lsda-cg.ref 1.2 tests/lsda-mixing_TF.ref 1.2 tests/lsda-mixing_localTF.ref 1.2 tests/lsda-mixing_ndim.ref 1.2 tests/lsda-nelup+neldw.ref 1.2 tests/lsda-tot_magnetization.ref 1.2 tests/lsda.ref 1.2 tests/md.ref 1.2 tests/metal-fermi_dirac.ref 1.2 tests/metal-gaussian.ref 1.2 tests/metal-tetrahedra.ref 1.2 tests/metal.ref 1.2 tests/noncolin-cg.ref 1.2 tests/noncolin-constrain_angle.ref 1.2 tests/noncolin-constrain_atomic.ref 1.2 tests/noncolin-constrain_total.ref 1.2 tests/noncolin.ref 1.2 tests/relax-damped.ref 1.2 tests/relax-pot_extrap1.ref 1.2 tests/relax-pot_extrap2.ref 1.2 tests/relax.ref 1.2 tests/relax2-bfgs_ndim3.ref 1.2 tests/relax2-wfc_extrapol1.ref 1.2 tests/relax2-wfc_extrapol2.ref 1.2 tests/relax2.ref 1.2 tests/scf-cg.ref 1.2 tests/scf-disk_io.ref 1.2 tests/scf-gamma.ref 1.2 tests/scf-k0.ref 1.2 tests/scf-kauto.ref 1.2 tests/scf-mixing_TF.ref 1.2 tests/scf-mixing_beta.ref 1.2 tests/scf-mixing_localTF.ref 1.2 tests/scf-mixing_ndim.ref 1.2 tests/scf-wf_collect.ref 1.2 tests/scf.ref 1.2 tests/spinorbit.ref 1.3 tests/uspp-cg.ref 1.2 tests/uspp-mixing_TF.ref 1.2 tests/uspp-mixing_localTF.ref 1.2 tests/uspp-mixing_ndim.ref 1.2 tests/uspp-singlegrid.ref 1.2 tests/uspp.ref 1.2 tests/uspp2.ref 1.2 | Added check on the number of scf iterations |
08:19 | giannozz |
PW/electrons.f90
1.143 PW/restart_from_file.f90 1.13 | Bug in restart for the parallel case (noticed by Sahu).
Variable "restart" was set to .false. if no restart file was found,
but only on the root process. The routine should now be parallel-safe. Number of scf iterations printed on output after "Convergence achieved" (useful for automatic testing of the number of iterations done) |
07:51 | dalcorso |
atomic/run_pseudo.f90
1.19 atomic/set_rho_core.f90 1.15 | The core charge is not pseudized when all filled states are in the valence. |
07:45 | dalcorso |
atomic/run_pseudo.f90
1.18 atomic/start_potps.f90 1.9 | Clean up. The separation between generation and test was not complete. |
07:24 | degironc |
atomic/ascheqlocps.f90
1.6 atomic/compute_phipot.f90 1.10 atomic/do_mesh.f90 1.9 | clean up of unused routines |
07:19 | dalcorso |
atomic/ld1_readin.f90
1.40 | Small problem introduced by previous commit. |
2007-08-13 | |||
17:12 | giannozz |
CPV/make.depend
1.34 Modules/make.depend 1.24 PH/make.depend 1.20 PP/make.depend 1.16 PW/make.depend 1.38 | make.depend updated (they are no longer automatically updated) |
16:49 | degironc |
Modules/radial_grids.f90
1.2 | missing file, sorry. |
16:27 | cavazzon |
PW/cdiaghg.f90
1.28 PW/rdiaghg.f90 1.18 | - double precision rdiaghg with block-like matrix distribution - cleanups |
16:21 | cavazzon |
Modules/ptoolkit.f90
1.47 | - added double precision cholesky (pdpotf) and inversion (pdtrtri) - clean-ups |
15:42 | giannozz |
tests/README
1.2 tests/check-pw.x.j 1.1 tests/check.j 1.2 tests/lsda.in2 1.1 tests/lsda.ref2 1.1 tests/metal-tetrahedra.in2 1.1 tests/metal-tetrahedra.ref2 1.1 tests/metal.in2 1.1 tests/metal.ref2 1.1 tests/noncolin.in2 1.1 tests/noncolin.ref2 1.1 tests/scf.in2 1.1 tests/scf.ref2 1.1 tests/spinorbit.in2 1.1 tests/spinorbit.ref2 1.1 tests/uspp.in2 1.1 tests/uspp.ref2 1.1 | More automatic tests: nscf |
13:55 | cavazzon |
Modules/ptoolkit.f90
1.46 | - pztrtri, wrong dimension in zgemm fixed - pztrtri, optimization for 4 procs ortho grid (2x2) |
2007-08-12 | |||
00:08 | degironc |
CPV/cplib.f90
1.166 CPV/cprsub.f90 1.92 CPV/make.depend 1.33 CPV/nlcc.f90 1.21 CPV/problem_size.f90 1.13 CPV/pseudopot_sub.f90 1.4 CPV/qqberry.f90 1.23 CPV/read_pseudo.f90 1.61 D3/d3_init.f90 1.16 Gamma/dvpsi_kb.f90 1.20 Gamma/dynmatcc.f90 1.15 Modules/Makefile 1.82 Modules/atom.f90 1.5 Modules/make.depend 1.23 Modules/parameters.f90 1.23 Modules/pseudo_types.f90 1.14 Modules/read_uspp.f90 1.13 Modules/upf_to_internal.f90 1.3 Modules/uspp.f90 1.23 PH/make.depend 1.19 PH/phq_init.f90 1.27 PH/set_drhoc.f90 1.13 PP/add_shift_cc.f90 1.8 PP/atomic_wfc_nc_proj.f90 1.2 PP/make.depend 1.15 PW/atomic_rho.f90 1.23 PW/atomic_wfc.f90 1.17 PW/atomic_wfc_nc.f90 1.7 PW/average_pp.f90 1.2 PW/bp_calc_btq.f90 1.20 PW/compute_qdipol.f90 1.2 PW/force_cc.f90 1.18 PW/force_corr.f90 1.16 PW/gen_at_dj.f90 1.17 PW/gen_at_dy.f90 1.16 PW/init_at_1.f90 1.10 PW/init_paw_1.f90 1.25 PW/init_us_1.f90 1.41 PW/init_vloc.f90 1.12 PW/make.depend 1.37 PW/paw.f90 1.19 PW/pwscf.f90 1.44 PW/read_ncpp.f90 1.26 PW/read_pseudo.f90 1.10 PW/realus.f90 1.16 PW/set_rhoc.f90 1.22 PW/stres_cc.f90 1.17 PW/stres_loc.f90 1.22 PW/summary.f90 1.54 PW/v_of_rho.f90 1.31 PWCOND/condcom.f90 1.12 PWCOND/four.f90 1.12 PWCOND/init_cond.f90 1.10 PWCOND/init_orbitals.f90 1.9 PWCOND/make.depend 1.13 PWCOND/save_cond.f90 1.5 PWCOND/scatter_forw.f90 1.13 atomic/Makefile 1.40 atomic/add_exchange.f90 1.5 atomic/all_electron.f90 1.9 atomic/ascheq.f90 1.6 atomic/ascheqps.f90 1.14 atomic/ascheqps_drv.f90 1.2 atomic/atomic_paw.f90 1.12 atomic/c6_dft.f90 1.3 atomic/c6_tfvw.f90 1.7 atomic/chargeps.f90 1.6 atomic/compute_chi.f90 1.13 atomic/compute_chi_tm.f90 1.2 atomic/compute_det.f90 1.7 atomic/compute_phi.f90 1.19 atomic/compute_phi_tm.f90 1.3 atomic/compute_phius.f90 1.12 atomic/compute_potps.f90 1.2 atomic/compute_solution.f90 1.7 atomic/descreening.f90 1.14 atomic/dfx_new.f90 1.3 atomic/dirsol.f90 1.8 atomic/drho0ofvx.f90 1.3 atomic/drhoofv.f90 1.3 atomic/dvex.f90 1.4 atomic/elsd.f90 1.12 atomic/elsdps.f90 1.16 atomic/esic.f90 1.7 atomic/find_qi.f90 1.10 atomic/gener_pseudo.f90 1.27 atomic/green.f90 1.4 atomic/hartree.f90 1.6 atomic/int_0_inf_dr.f90 1.5 atomic/integrate_inward.f90 1.5 atomic/integrate_outward.f90 1.5 atomic/intref.f90 1.7 atomic/inward.f90 1.3 atomic/ld1_readin.f90 1.39 atomic/ld1_writeout.f90 1.17 atomic/ld1inc.f90 1.23 atomic/lderiv.f90 1.13 atomic/lderivps.f90 1.12 atomic/lschps.f90 1.6 atomic/make.depend 1.14 atomic/new_potential.f90 1.9 atomic/newd_at.f90 1.6 atomic/normalize.f90 1.8 atomic/outward.f90 1.4 atomic/parameters.f90 1.4 atomic/pseudovloc.f90 1.14 atomic/read_newpseudo.f90 1.10 atomic/read_pseudo.f90 1.11 atomic/read_pseudoupf.f90 1.12 atomic/run_pseudo.f90 1.17 atomic/run_test.f90 1.21 atomic/scf.f90 1.12 atomic/series.f90 1.5 atomic/set_psi_in.f90 1.2 atomic/set_rho_core.f90 1.14 atomic/sic_correction.f90 1.9 atomic/start_potps.f90 1.8 atomic/test_bessel.f90 1.6 atomic/write_paw_recon.f90 1.9 atomic/write_results.f90 1.20 atomic/write_resultsps.f90 1.15 atomic/write_upf.f90 1.16 atomic_doc/vdw-in-tfvw/test.job 1.4 atomic_doc/vdw-in-tfvw/reference/ar.sla-gl.freq-pol.dat 1.2 atomic_doc/vdw-in-tfvw/reference/ar.sla-gl.out 1.2 atomic_doc/vdw-in-tfvw/reference/ar.sla-noc.freq-pol.dat 1.2 atomic_doc/vdw-in-tfvw/reference/ar.sla-noc.out 1.2 atomic_doc/vdw-in-tfvw/reference/ar.sla-pz.freq-pol.dat 1.2 atomic_doc/vdw-in-tfvw/reference/ar.sla-pz.out 1.2 atomic_doc/vdw-in-tfvw/reference/compare.dat 1.3 atomic_doc/vdw-in-tfvw/reference/kr.sla-gl.freq-pol.dat 1.2 atomic_doc/vdw-in-tfvw/reference/kr.sla-gl.out 1.2 atomic_doc/vdw-in-tfvw/reference/kr.sla-noc.freq-pol.dat 1.2 atomic_doc/vdw-in-tfvw/reference/kr.sla-noc.out 1.2 atomic_doc/vdw-in-tfvw/reference/kr.sla-pz.freq-pol.dat 1.2 atomic_doc/vdw-in-tfvw/reference/kr.sla-pz.out 1.2 atomic_doc/vdw-in-tfvw/reference/ne.sla-gl.freq-pol.dat 1.2 atomic_doc/vdw-in-tfvw/reference/ne.sla-gl.out 1.2 atomic_doc/vdw-in-tfvw/reference/ne.sla-noc.freq-pol.dat 1.2 atomic_doc/vdw-in-tfvw/reference/ne.sla-noc.out 1.2 atomic_doc/vdw-in-tfvw/reference/ne.sla-pz.freq-pol.dat 1.2 atomic_doc/vdw-in-tfvw/reference/ne.sla-pz.out 1.2 examples/example27/run_example 1.6 flib/make.depend 1.11 | a radial_grid_type is introduced in Modules and used in atomic-related part many changes but results are identical before and after. sdg |
2007-08-11 | |||
15:47 | cavazzon |
CPV/emptystates.f90
1.37 CPV/inner_loop_cold.f90 1.9 CPV/mainvar.f90 1.28 CPV/ortho_base.f90 1.36 PW/cdiaghg.f90 1.27 | - again on ortho_group, small fix in group creation - new descriptor init |
15:46 | cavazzon |
Modules/descriptors.f90
1.9 Modules/mp_global.f90 1.22 | - again on ortho_group, fix in group creation |
13:35 | cavazzon |
Modules/mp.f90
1.30 Modules/mp_global.f90 1.21 CPV/ortho_base.f90 1.35 | - ortho_group initialization modified. Now when the total number of procs is >= 2 * number of procs in ortho group, only processors with even rank are included in ortho group. This should stess less the memory BW in multi-core procs. Normally in ortho group are included processors with rank < number of procs in ortho group. |
13:29 | cavazzon |
PW/cdiaghg.f90
1.26 | - minor changes |
12:21 | cavazzon |
Modules/ptoolkit.f90
1.45 | - fix for a wrong allocation |
07:45 | cavazzon |
Modules/mp.f90
1.29 | - assign a value to dummy intent(out) arguments in the scalar build too, to avoid compilers warning |
07:37 | cavazzon |
Modules/ptoolkit.f90
1.44 | - another MPI variable outside ifdef __MPI |
2007-08-10 | |||
13:02 | dalcorso |
atomic/run_pseudo.f90
1.16 | Small problem with previous commit. |
11:57 | dalcorso |
atomic/ld1_readin.f90
1.38 atomic/ld1inc.f90 1.22 atomic/run_pseudo.f90 1.15 | Added the possibility to write the self-consistent potential on files at each iteration. |
11:06 | smogunov |
Doc/INPUT_PW
1.100 PW/add_bfield.f90 1.9 PW/input.f90 1.218 | Added an option to constrain the angle of the total magnetization with the z axis (A. Smogunov). |
08:01 | dalcorso |
atomic/run_test.f90
1.20 | Another change in the initial guess of core radii. |
07:21 | cavazzon |
Modules/ptoolkit.f90
1.43 | - missing #ifdef __MPI |
2007-08-09 | |||
21:37 | cavazzon |
upftools/Makefile
1.29 | - Makefile again |
21:28 | cavazzon |
D3/Makefile
1.125 | - Makefile |
21:26 | cavazzon |
PWCOND/Makefile
1.101 | - Makefile again |
21:22 | cavazzon |
PP/Makefile
1.165 | - another Makefile update |
21:13 | cavazzon |
VdW/Makefile
1.15 | - Makefile updates |
21:11 | cavazzon |
Gamma/Makefile
1.136 | - again module objects in Makefile |
21:05 | cavazzon |
PP/Makefile
1.164 | - modules added |
21:02 | cavazzon |
PH/Makefile
1.145 | - new modules added |
20:50 | cavazzon |
Doc/INPUT_PW
1.99 | - doc for input parameter ortho_para |
20:49 | cavazzon |
CPV/Makefile
1.108 CPV/cglib.f90 1.30 CPV/cplib.f90 1.165 CPV/eigs0.f90 1.21 CPV/electrons.f90 1.25 CPV/emptystates.f90 1.36 CPV/guess.f90 1.21 CPV/inner_loop_cold.f90 1.8 CPV/input.f90 1.144 CPV/make.depend 1.32 CPV/ortho_base.f90 1.34 CPV/wave.f90 1.28 | - changes that depend from the changes in the modules |
20:48 | cavazzon |
PW/Makefile
1.167 PW/cdiagh.f90 1.25 PW/cdiaghg.f90 1.25 PW/input.f90 1.217 PW/make.depend 1.36 PW/rdiagh.f90 1.6 PW/rdiaghg.f90 1.17 PW/setup.f90 1.114 | - block-like parallelization of cdiaghg, no global replicated matrix are now allocated inside cdiaghg - real routine will follow soon - note that the number of processors involved in diag. is the largest square smaller or equal to nproc_pool - it is possible to suggest a different number of processors in the input with the parameter: ortho_para (like for cp) |
20:38 | cavazzon |
Modules/Makefile
1.81 Modules/control_flags.f90 1.71 Modules/descriptors.f90 1.8 Modules/dspev_drv.f90 1.1 Modules/make.depend 1.22 Modules/mp.f90 1.28 Modules/mp_global.f90 1.20 Modules/ptoolkit.f90 1.42 Modules/zhpev_drv.f90 1.1 | - changes required to block-like parallelization diagonalization - dspev and zhpev parallel driver moved to independend module, ptoolkit has grown too much! - new subroutine in ptoolkit for parallel block-like cholesky decomposition and triangular matrix inversion (now only for hermitian matrixes) - new subroutine in ptoolkit for compex matrix multiplication |
20:29 | cavazzon |
flib/gridsetup.f90
1.5 | - small changes for block-like parallelization of diagonalization |
2007-08-06 | |||
07:13 | dalcorso |
Doc/INPUT_PW
1.98 | Documentation update. |
07:11 | dalcorso |
atomic/run_test.f90
1.19 | Bug fix. In some cases the core radii written in the pseudopotential file were not used. |
2007-08-04 | |||
11:24 | dalcorso |
tests/spinorbit.ref
1.2 | Spin-orbit test updated. |
2007-08-03 | |||
15:46 | giannozz |
tests/atom-lsda.in
1.1 tests/atom-pbe.in 1.1 tests/atom-sigmapbe.in 1.1 tests/atom.in 1.1 tests/lattice-ibrav0-abc.in 1.1 tests/lattice-ibrav0-cell_parameters+a.in 1.1 tests/lattice-ibrav0-cell_parameters+celldm.in 1.1 tests/lattice-ibrav0-cell_parameters.in 1.1 tests/lattice-ibrav1-kauto.in 1.1 tests/lattice-ibrav1.in 1.1 tests/lattice-ibrav10-kauto.in 1.1 tests/lattice-ibrav10.in 1.1 tests/lattice-ibrav11-kauto.in 1.1 tests/lattice-ibrav11.in 1.1 tests/lattice-ibrav12-kauto.in 1.1 tests/lattice-ibrav12.in 1.1 tests/lattice-ibrav13-kauto.in 1.1 tests/lattice-ibrav13.in 1.1 tests/lattice-ibrav14-kauto.in 1.1 tests/lattice-ibrav14.in 1.1 tests/lattice-ibrav2-kauto.in 1.1 tests/lattice-ibrav2.in 1.1 tests/lattice-ibrav3-kauto.in 1.1 tests/lattice-ibrav3.in 1.1 tests/lattice-ibrav4-kauto.in 1.1 tests/lattice-ibrav4.in 1.1 tests/lattice-ibrav5-kauto.in 1.1 tests/lattice-ibrav5.in 1.1 tests/lattice-ibrav6-kauto.in 1.1 tests/lattice-ibrav6.in 1.1 tests/lattice-ibrav7-kauto.in 1.1 tests/lattice-ibrav7.in 1.1 tests/lattice-ibrav8-kauto.in 1.1 tests/lattice-ibrav8.in 1.1 tests/lattice-ibrav9-kauto.in 1.1 tests/lattice-ibrav9.in 1.1 tests/lsda-cg.in 1.1 tests/lsda-mixing_TF.in 1.1 tests/lsda-mixing_localTF.in 1.1 tests/lsda-mixing_ndim.in 1.1 tests/lsda-nelup+neldw.in 1.1 tests/lsda-tot_magnetization.in 1.1 tests/lsda.in 1.1 tests/md.in 1.1 tests/metal-fermi_dirac.in 1.1 tests/metal-gaussian.in 1.1 tests/metal-tetrahedra.in 1.1 tests/metal.in 1.1 tests/noncolin-cg.in 1.1 tests/noncolin-constrain_angle.in 1.1 tests/noncolin-constrain_atomic.in 1.1 tests/noncolin-constrain_total.in 1.1 tests/noncolin.in 1.1 tests/relax-damped.in 1.1 tests/relax-pot_extrap1.in 1.1 tests/relax-pot_extrap2.in 1.1 tests/relax.in 1.1 tests/relax2-bfgs_ndim3.in 1.1 tests/relax2-wfc_extrapol1.in 1.1 tests/relax2-wfc_extrapol2.in 1.1 tests/relax2.in 1.1 tests/scf-cg.in 1.1 tests/scf-disk_io.in 1.1 tests/scf-gamma.in 1.1 tests/scf-k0.in 1.1 tests/scf-kauto.in 1.1 tests/scf-mixing_TF.in 1.1 tests/scf-mixing_beta.in 1.1 tests/scf-mixing_localTF.in 1.1 tests/scf-mixing_ndim.in 1.1 tests/scf-wf_collect.in 1.1 tests/scf.in 1.1 tests/spinorbit.in 1.1 tests/uspp-cg.in 1.1 tests/uspp-mixing_TF.in 1.1 tests/uspp-mixing_localTF.in 1.1 tests/atom-lsda.ref 1.1 tests/atom-pbe.ref 1.1 tests/atom-sigmapbe.ref 1.1 tests/atom.ref 1.1 tests/lattice-ibrav0-abc.ref 1.1 tests/lattice-ibrav0-cell_parameters+a.ref 1.1 tests/lattice-ibrav0-cell_parameters+celldm.ref 1.1 tests/lattice-ibrav0-cell_parameters.ref 1.1 tests/lattice-ibrav1-kauto.ref 1.1 tests/lattice-ibrav1.ref 1.1 tests/lattice-ibrav10-kauto.ref 1.1 tests/uspp-mixing_ndim.in 1.1 tests/uspp-singlegrid.in 1.1 tests/uspp.in 1.1 tests/uspp2.in 1.1 tests/lattice-ibrav10.ref 1.1 tests/lattice-ibrav11-kauto.ref 1.1 tests/lattice-ibrav11.ref 1.1 tests/lattice-ibrav12-kauto.ref 1.1 tests/lattice-ibrav12.ref 1.1 tests/lattice-ibrav13-kauto.ref 1.1 tests/lattice-ibrav13.ref 1.1 tests/lattice-ibrav14-kauto.ref 1.1 tests/lattice-ibrav14.ref 1.1 tests/lattice-ibrav2-kauto.ref 1.1 tests/lattice-ibrav2.ref 1.1 tests/lattice-ibrav3-kauto.ref 1.1 tests/lattice-ibrav3.ref 1.1 tests/lattice-ibrav4-kauto.ref 1.1 tests/lattice-ibrav4.ref 1.1 tests/lattice-ibrav5-kauto.ref 1.1 tests/lattice-ibrav5.ref 1.1 tests/lattice-ibrav6-kauto.ref 1.1 tests/lattice-ibrav6.ref 1.1 tests/lattice-ibrav7-kauto.ref 1.1 tests/lattice-ibrav7.ref 1.1 tests/lattice-ibrav8-kauto.ref 1.1 tests/lattice-ibrav8.ref 1.1 tests/lattice-ibrav9-kauto.ref 1.1 tests/lattice-ibrav9.ref 1.1 tests/lsda-cg.ref 1.1 tests/lsda-mixing_TF.ref 1.1 tests/lsda-mixing_localTF.ref 1.1 tests/lsda-mixing_ndim.ref 1.1 tests/lsda-nelup+neldw.ref 1.1 tests/lsda-tot_magnetization.ref 1.1 tests/lsda.ref 1.1 tests/md.ref 1.1 tests/metal-fermi_dirac.ref 1.1 tests/metal-gaussian.ref 1.1 tests/metal-tetrahedra.ref 1.1 tests/metal.ref 1.1 tests/noncolin-cg.ref 1.1 tests/noncolin-constrain_angle.ref 1.1 tests/noncolin-constrain_atomic.ref 1.1 tests/noncolin-constrain_total.ref 1.1 tests/noncolin.ref 1.1 tests/relax-damped.ref 1.1 tests/relax-pot_extrap1.ref 1.1 tests/relax-pot_extrap2.ref 1.1 tests/relax.ref 1.1 tests/relax2-bfgs_ndim3.ref 1.1 tests/relax2-wfc_extrapol1.ref 1.1 tests/relax2-wfc_extrapol2.ref 1.1 tests/relax2.ref 1.1 tests/scf-cg.ref 1.1 tests/scf-disk_io.ref 1.1 tests/scf-gamma.ref 1.1 tests/scf-k0.ref 1.1 tests/scf-kauto.ref 1.1 tests/scf-mixing_TF.ref 1.1 tests/scf-mixing_beta.ref 1.1 tests/scf-mixing_localTF.ref 1.1 tests/scf-mixing_ndim.ref 1.1 tests/scf-wf_collect.ref 1.1 tests/scf.ref 1.1 tests/spinorbit.ref 1.1 tests/uspp-cg.ref 1.1 tests/uspp-mixing_TF.ref 1.1 tests/uspp-mixing_localTF.ref 1.1 tests/uspp-mixing_ndim.ref 1.1 tests/uspp-singlegrid.ref 1.1 tests/uspp.ref 1.1 tests/uspp2.ref 1.1 tests/README 1.1 tests/check.j 1.1 | New automatic tests, still under development. Unlike the current automatic
test (which I can't stand any longer), this procedure is meant to be fast,
to cover as many cases as possible, and to yield "passed" or "not passed"
as a result. The tests are not meant to be physically meaningful.
See README and check.j : it should be easy to follow the logic (if any) Presently there are tests for pw.x only, for a few types of calculations: 'scf', 'relax', 'md'. Adding new tests for single pw.x runs is easy. Extension to calculations requiring more steps, and to other codes, requires some additional though. |
07:29 | dalcorso |
atomic_doc/pseudo_library/make_ps
1.2 | Small problem. |
2007-08-02 | |||
16:26 | dalcorso |
atomic_doc/pseudo_library/AAAREADME
1.1 atomic_doc/pseudo_library/make_ps 1.1 atomic_doc/pseudo_library/LDA/REL/Ag.rel-pz-rrkjus.in 1.1 atomic_doc/pseudo_library/LDA/REL/Al.rel-pz-rrkj.in 1.1 atomic_doc/pseudo_library/LDA/REL/As.rel-pz-rrkj.in 1.1 atomic_doc/pseudo_library/LDA/REL/Au.rel-pz-rrkjus.in 1.1 atomic_doc/pseudo_library/LDA/REL/B.rel-pz-rrkjus.in 1.1 atomic_doc/pseudo_library/LDA/REL/Br.rel-pz-rrkj.in 1.1 atomic_doc/pseudo_library/LDA/REL/C.rel-pz-rrkjus.in 1.1 atomic_doc/pseudo_library/LDA/REL/Cd.rel-pz-rrkjus.in 1.1 atomic_doc/pseudo_library/LDA/REL/Cl.rel-pz-rrkj.in 1.1 atomic_doc/pseudo_library/LDA/REL/F.rel-pz-rrkjus.in 1.1 atomic_doc/pseudo_library/LDA/REL/H.rel-pz-rrkjus.in 1.1 atomic_doc/pseudo_library/LDA/REL/Hg.rel-pz-rrkjus.in 1.1 atomic_doc/pseudo_library/LDA/REL/Ir.rel-pz-rrkjus.in 1.1 atomic_doc/pseudo_library/LDA/REL/N.rel-pz-rrkjus.in 1.1 atomic_doc/pseudo_library/LDA/REL/O.rel-pz-rrkjus.in 1.1 atomic_doc/pseudo_library/LDA/REL/Os.rel-pz-rrkjus.in 1.1 atomic_doc/pseudo_library/LDA/REL/P.rel-pz-rrkj.in 1.1 atomic_doc/pseudo_library/LDA/REL/Pd.rel-pz-rrkjus.in 1.1 atomic_doc/pseudo_library/LDA/REL/Rh.rel-pz-rrkjus.in 1.1 atomic_doc/pseudo_library/LDA/REL/Ru.rel-pz-rrkjus.in 1.1 atomic_doc/pseudo_library/LDA/REL/S.rel-pz-rrkj.in 1.1 atomic_doc/pseudo_library/LDA/REL/Sb.rel-pz-rrkj.in 1.1 atomic_doc/pseudo_library/LDA/REL/Se.rel-pz-rrkj.in 1.1 atomic_doc/pseudo_library/LDA/REL/Si.rel-pz-rrkj.in 1.1 atomic_doc/pseudo_library/LDA/REL/clean 1.1 atomic_doc/pseudo_library/LDA/REL/make_ps 1.1 atomic_doc/pseudo_library/LDA/SR/Ag.pz-rrkjus.in 1.1 atomic_doc/pseudo_library/LDA/SR/Al.pz-rrkj.in 1.1 atomic_doc/pseudo_library/LDA/SR/As.pz-rrkj.in 1.1 atomic_doc/pseudo_library/LDA/SR/Au.pz-rrkjus.in 1.1 atomic_doc/pseudo_library/LDA/SR/B.pz-rrkjus.in 1.1 atomic_doc/pseudo_library/LDA/SR/Br.pz-rrkj.in 1.1 atomic_doc/pseudo_library/LDA/SR/C.pz-rrkjus.in 1.1 atomic_doc/pseudo_library/LDA/SR/Cd.pz-rrkjus.in 1.1 atomic_doc/pseudo_library/LDA/SR/Cl.pz-rrkj.in 1.1 atomic_doc/pseudo_library/LDA/SR/F.pz-rrkjus.in 1.1 atomic_doc/pseudo_library/LDA/SR/H.pz-rrkjus.in 1.1 atomic_doc/pseudo_library/LDA/SR/Hg.pz-rrkjus.in 1.1 atomic_doc/pseudo_library/LDA/SR/Ir.pz-rrkjus.in 1.1 atomic_doc/pseudo_library/LDA/SR/N.pz-rrkjus.in 1.1 atomic_doc/pseudo_library/LDA/SR/O.pz-rrkjus.in 1.1 atomic_doc/pseudo_library/LDA/SR/Os.pz-rrkjus.in 1.1 atomic_doc/pseudo_library/LDA/SR/P.pz-rrkj.in 1.1 atomic_doc/pseudo_library/LDA/SR/Pd.pz-rrkjus.in 1.1 atomic_doc/pseudo_library/LDA/SR/Rh.pz-rrkjus.in 1.1 atomic_doc/pseudo_library/LDA/SR/Ru.pz-rrkjus.in 1.1 atomic_doc/pseudo_library/LDA/SR/S.pz-rrkj.in 1.1 atomic_doc/pseudo_library/LDA/SR/Sb.pz-rrkj.in 1.1 atomic_doc/pseudo_library/LDA/SR/Se.pz-rrkj.in 1.1 atomic_doc/pseudo_library/LDA/SR/Si.pz-rrkj.in 1.1 atomic_doc/pseudo_library/LDA/SR/clean 1.1 atomic_doc/pseudo_library/LDA/SR/make_ps 1.1 atomic_doc/pseudo_library/PBE/REL/Ag.rel-pbe-rrkjus.in 1.1 atomic_doc/pseudo_library/PBE/REL/Al.rel-pbe-rrkj.in 1.1 atomic_doc/pseudo_library/PBE/REL/As.rel-pbe-rrkj.in 1.1 atomic_doc/pseudo_library/PBE/REL/Au.rel-pbe-rrkjus.in 1.1 atomic_doc/pseudo_library/PBE/REL/B.rel-pbe-rrkjus.in 1.1 atomic_doc/pseudo_library/PBE/REL/Br.rel-pbe-rrkj.in 1.1 atomic_doc/pseudo_library/PBE/REL/C.rel-pbe-rrkjus.in 1.1 atomic_doc/pseudo_library/PBE/REL/Cd.rel-pbe-rrkjus.in 1.1 atomic_doc/pseudo_library/PBE/REL/Cl.rel-pbe-rrkj.in 1.1 atomic_doc/pseudo_library/PBE/REL/F.rel-pbe-rrkjus.in 1.1 atomic_doc/pseudo_library/PBE/REL/H.rel-pbe-rrkjus.in 1.1 atomic_doc/pseudo_library/PBE/REL/Hg.rel-pbe-rrkjus.in 1.1 atomic_doc/pseudo_library/PBE/REL/Ir.rel-pbe-rrkjus.in 1.1 atomic_doc/pseudo_library/PBE/REL/N.rel-pbe-rrkjus.in 1.1 atomic_doc/pseudo_library/PBE/REL/O.rel-pbe-rrkjus.in 1.1 atomic_doc/pseudo_library/PBE/REL/Os.rel-pbe-rrkjus.in 1.1 atomic_doc/pseudo_library/PBE/REL/P.rel-pbe-rrkj.in 1.1 atomic_doc/pseudo_library/PBE/REL/Pd.rel-pbe-rrkjus.in 1.1 atomic_doc/pseudo_library/PBE/REL/Rh.rel-pbe-rrkjus.in 1.1 atomic_doc/pseudo_library/PBE/REL/Ru.rel-pbe-rrkjus.in 1.1 atomic_doc/pseudo_library/PBE/REL/S.rel-pbe-rrkj.in 1.1 atomic_doc/pseudo_library/PBE/REL/Sb.rel-pbe-rrkj.in 1.1 atomic_doc/pseudo_library/PBE/REL/Se.rel-pbe-rrkj.in 1.1 atomic_doc/pseudo_library/PBE/REL/Si.rel-pbe-rrkj.in 1.1 atomic_doc/pseudo_library/PBE/REL/clean 1.1 atomic_doc/pseudo_library/PBE/REL/make_ps 1.1 atomic_doc/pseudo_library/PBE/SR/Ag.pbe-rrkjus.in 1.1 atomic_doc/pseudo_library/PBE/SR/Al.pbe-rrkj.in 1.1 atomic_doc/pseudo_library/PBE/SR/As.pbe-rrkj.in 1.1 atomic_doc/pseudo_library/PBE/SR/Au.pbe-rrkjus.in 1.1 atomic_doc/pseudo_library/PBE/SR/B.pbe-rrkjus.in 1.1 atomic_doc/pseudo_library/PBE/SR/Br.pbe-rrkj.in 1.1 atomic_doc/pseudo_library/PBE/SR/C.pbe-rrkjus.in 1.1 atomic_doc/pseudo_library/PBE/SR/Cd.pbe-rrkjus.in 1.1 atomic_doc/pseudo_library/PBE/SR/Cl.pbe-rrkj.in 1.1 atomic_doc/pseudo_library/PBE/SR/F.pbe-rrkjus.in 1.1 atomic_doc/pseudo_library/PBE/SR/H.pbe-rrkjus.in 1.1 atomic_doc/pseudo_library/PBE/SR/Hg.pbe-rrkjus.in 1.1 atomic_doc/pseudo_library/PBE/SR/Ir.pbe-rrkjus.in 1.1 atomic_doc/pseudo_library/PBE/SR/N.pbe-rrkjus.in 1.1 atomic_doc/pseudo_library/PBE/SR/O.pbe-rrkjus.in 1.1 atomic_doc/pseudo_library/PBE/SR/Os.pbe-rrkjus.in 1.1 atomic_doc/pseudo_library/PBE/SR/P.pbe-rrkj.in 1.1 atomic_doc/pseudo_library/PBE/SR/Pd.pbe-rrkjus.in 1.1 atomic_doc/pseudo_library/PBE/SR/Rh.pbe-rrkjus.in 1.1 atomic_doc/pseudo_library/PBE/SR/Ru.pbe-rrkjus.in 1.1 atomic_doc/pseudo_library/PBE/SR/S.pbe-rrkj.in 1.1 atomic_doc/pseudo_library/PBE/SR/Sb.pbe-rrkj.in 1.1 atomic_doc/pseudo_library/PBE/SR/Se.pbe-rrkj.in 1.1 atomic_doc/pseudo_library/PBE/SR/Si.pbe-rrkj.in 1.1 atomic_doc/pseudo_library/PBE/SR/clean 1.1 atomic_doc/pseudo_library/PBE/SR/make_ps 1.1 | Started a library of pseudopotential input files for the atomic code. |
2007-08-01 | |||
08:57 | giannozz |
examples/example23/reference/h2o.efield.out
1.21 examples/example23/reference/h2o.wannier.out 1.19 | Examples updated |
08:52 | giannozz |
examples/example21/reference/h2o-32.out
1.14 examples/example21/reference/h2o-64.out 1.13 examples/example22/reference/bands.pt.im 1.8 examples/example22/reference/pt.bands.out 1.4 examples/example22/reference/pt.cond.out 1.11 examples/example22/reference/pt.cond_t.out 1.5 examples/example22/reference/pt.nscf.out 1.18 examples/example22/reference/pt.nscf_ph.out 1.2 examples/example22/reference/pt.ph.out 1.2 examples/example22/reference/pt.phX.out 1.2 examples/example22/reference/pt.scf.out 1.18 examples/example22/reference/pt.scf_ph.out 1.2 examples/example22/reference/pt.tet.out 1.13 examples/example22/reference/pt4.out 1.5 | Examples updated |
08:40 | giannozz |
examples/example20/run_example
1.6 examples/example20/reference/nh3.out 1.20 | Examples: removed box grid from input where not needed |
08:34 | giannozz |
examples/example19/run_example
1.8 examples/example19/reference/h2o-mol1.out 1.23 examples/example19/reference/h2o-mol2.out 1.24 examples/example19/reference/h2o-mol3.out 1.24 | Examples: removed box grid from input where not needed |
2007-07-31 | |||
16:06 | dalcorso |
atomic/write_results.f90
1.19 atomic/write_resultsps.f90 1.14 | Small change. The atomic code writes on output only the eigenvalues of the states with non negative occupations. |
10:58 | giannozz |
examples/example18/reference/sio2.cp.restart.out
1.9 examples/example18/reference/sio2.cp.start.out 1.11 examples/example18/reference/sio2.vc-cp.out 1.12 examples/example18/reference/sio2.vc-cp.restart.out 1.12 examples/example19/reference/h2o-mol1.out 1.22 examples/example19/reference/h2o-mol2.out 1.23 examples/example19/reference/h2o-mol3.out 1.23 examples/example20/reference/nh3.out 1.19 | Examples updated |
10:53 | giannozz |
examples/example17/reference/H2+H-cp.axsf
1.4 examples/example17/reference/H2+H-cp.dat 1.4 examples/example17/reference/H2+H-cp.int 1.4 examples/example17/reference/H2+H-cp.out 1.5 examples/example17/reference/H2+H-cp.path 1.5 examples/example17/reference/H2+H-cp.xyz 1.4 examples/example17/reference/H2+H.axsf 1.18 examples/example17/reference/H2+H.dat 1.19 examples/example17/reference/H2+H.int 1.18 examples/example17/reference/H2+H.out 1.21 examples/example17/reference/H2+H.path 1.17 examples/example17/reference/H2+H.xyz 1.18 examples/example17/reference/asymmetric_H2+H.axsf 1.16 examples/example17/reference/asymmetric_H2+H.dat 1.17 examples/example17/reference/asymmetric_H2+H.int 1.17 examples/example17/reference/asymmetric_H2+H.out 1.21 examples/example17/reference/asymmetric_H2+H.path 1.17 examples/example17/reference/asymmetric_H2+H.xyz 1.16 examples/example17/reference/symmetric_H2+H.axsf 1.15 examples/example17/reference/symmetric_H2+H.dat 1.16 examples/example17/reference/symmetric_H2+H.int 1.16 examples/example17/reference/symmetric_H2+H.out 1.21 examples/example17/reference/symmetric_H2+H.path 1.17 examples/example17/reference/symmetric_H2+H.xyz 1.15 | Example updated (please verify) |
10:35 | giannozz |
examples/example16/reference/AlAs110.pp_stm+.out
1.14 examples/example16/reference/AlAs110.pp_stm-.out 1.14 examples/example16/reference/AlAs110re.nonscf.out 1.16 examples/example16/reference/AlAs110re.scf.out 1.17 | Examples updated |
10:32 | giannozz |
examples/example15/reference/alas.dynG
1.10 examples/example15/reference/alas.ph.out 1.8 examples/example15/reference/alas.scf.out 1.15 | Example updated |
10:30 | giannozz |
examples/example14/reference/si.anh_G
1.13 examples/example14/reference/si.anh_X 1.13 examples/example14/reference/si.d3G.out 1.14 examples/example14/reference/si.d3X.out 1.14 examples/example14/reference/si.nscf.out 1.14 examples/example14/reference/si.phG.out 1.12 examples/example14/reference/si.phX.out 1.12 examples/example14/reference/si.scf.out 1.14 | Examples updated |
2007-07-30 | |||
15:05 | paulatto |
PW/rad_paw_routines.f90
1.1.2.18 | Code cleaned up, removed most unused routines and variables. PAW_ngrad removed as PAW_grad has been fixed. PAW_grad improved reducing memory usage and time. A few other fixes and debugs. Note: using ifort 10 with boundary checks will cause the program to stop in PAW_gcxc, it is probably a bug in the compiler but may also be some nasty hidden bug. LP |
13:33 | dalcorso |
atomic/vxcgc.f90
1.8 | Clean up. Asimptotic formula removed also from the atomic code. |
08:52 | dalcorso |
atomic_doc/INPUT_LD1
1.30 | Updated. |
08:43 | dalcorso |
atomic/ld1_readin.f90
1.37 atomic/ld1inc.f90 1.21 atomic/write_upf.f90 1.15 | Introduced as input the variable author, which is written in the pseudopotential file. |
2007-07-28 | |||
16:40 | dalcorso |
Modules/xml_io_base.f90
1.56 PH/phq_readin.f90 1.58 PP/bands.f90 1.46 PP/postproc.f90 1.30 PW/noncol.f90 1.13 PW/pw_restart.f90 1.80 PWCOND/do_cond.f90 1.25 | The variables needed to constrain the magnetization written in the punch file. The ph.x, pwcond.x, pp.x and bands.x codes now stop if pw.x has been run with constrained magnetization. |
12:56 | paulatto |
PW/rad_paw_routines.f90
1.1.2.17 | Now gradient correction is working, for both nlcc true and false. Algorithm of PAW_ngrad is correct, while PAW_grad has some small error that has to be fixed as soon as possible (it is 10 times faster). GC is not implemented yet for spin>1. Differences with previous version: + gradient correction doesn't have to be multiplied by the density before radial integration (?) + ...but it still has to be multiplied by r**2 + removed "long distance" asymptotic formula that was clearly wrong + added e2=2._dp factor to convert to rydberg units LP |
12:17 | dalcorso |
atomic/run_test.f90
1.18 | Small change on the core radius guess. |
2007-07-27 | |||
13:25 | giannozz |
examples/example12/reference/AlwireAl.cond.out
1.13 examples/example12/reference/AlwireH.cond.out 1.14 examples/example12/reference/AlwireH.scf.out 1.17 examples/example12/reference/al.cond.out 1.13 examples/example12/reference/al.scf.out 1.17 examples/example12/reference/alwire.cond.out 1.13 examples/example12/reference/alwire.scf.out 1.17 examples/example12/reference/alwire1.scf.out 1.13 examples/example12/reference/bands.al.co 1.13 examples/example12/reference/bands.al.im 1.13 examples/example12/reference/bands.alwire.im 1.13 examples/example12/reference/bands.ni_down.im 1.13 examples/example12/reference/ni.cond.out 1.13 examples/example12/reference/ni.scf.out 1.17 examples/example13/reference/cu.band.out 1.19 examples/example13/reference/cu.cg.out 1.19 examples/example13/reference/cu.scf.out 1.18 examples/example13/reference/fe.angl.out 1.19 examples/example13/reference/fe.band.out 1.19 examples/example13/reference/fe.pen.out 1.20 examples/example13/reference/fe.scf.out 1.19 examples/example13/reference/fe.total.out 1.16 examples/example13/reference/ni.band.out 1.19 examples/example13/reference/ni.scf.out 1.19 examples/example13/reference/o2.relax.out 1.20 | Examples updated |
11:17 | giannozz |
examples/example09/reference/ch4.nm.out
1.4 examples/example09/reference/ch4.scf.out 1.4 examples/example09/reference/dynmat.out 1.6 examples/example09/reference/sih4.dyn.out 1.10 examples/example09/reference/sih4.nm.out 1.12 examples/example09/reference/sih4.scf.out 1.14 examples/example10/reference/BP.out 1.16 examples/example10/reference/chg.out 1.16 examples/example11/reference/O.out 1.18 examples/example11/reference/O_gamma.out 1.15 examples/example11/reference/al.out 1.17 | Examples updated |
11:14 | giannozz |
examples/example08/reference/ni.dos.out
1.16 examples/example08/reference/ni.pdos.out 1.14 examples/example08/reference/ni.scf.out 1.16 | Examples updated |
08:04 | giannozz |
examples/example07/reference/al.elph.out
1.16 examples/example07/reference/al.scf.fit.out 1.6 examples/example07/reference/al.scf.out 1.16 examples/example07/reference/lambda 1.6 | Examples updated |
07:56 | dalcorso |
PW/setup.f90
1.113 | The code now stops if lspinorb=.true. and noncolin=.false.. |
2007-07-26 | |||
21:58 | cavazzon |
Modules/fft_base.f90
1.35 CPV/fftdrv.f90 1.25 | - bug fix, manage grid where nr3 /= nr3x |
20:52 | cavazzon |
CPV/fftdrv.f90
1.24 | - now fftdrv use the same fft_scatter of PW, this fix a recent bug reported by Nicola and Paolo |
18:39 | kkudin |
CPV/cprstart.f90
1.44 | Small fix, 1 taskgroup is same as none ... |
15:49 | dalcorso |
atomic/compute_det.f90
1.6 | Increased accuracy in the solution of the nonlocal pseudopotential equation. |
12:41 | paulatto |
PW/rad_paw_routines.f90
1.1.2.16 | Fix: typo in previous code caused segfaults LP |
08:03 | giannozz |
examples/example06/reference/alas.freq
1.15 examples/example06/reference/alas.ph.out 1.17 examples/example06/reference/alas.phdos 1.15 examples/example06/reference/alas.scf.out 1.18 examples/example06/reference/matdyn.modes 1.15 | Examples updated |
07:49 | giannozz |
examples/example02/reference/c.phG.out
1.14 examples/example02/reference/c.scf.out 1.16 examples/example02/reference/ni.nscf.out 1.16 examples/example02/reference/ni.phX.out 1.15 examples/example02/reference/ni.scf.out 1.16 examples/example02/reference/si.nscfX.out 1.16 examples/example02/reference/si.nscfXsingle.out 1.16 examples/example02/reference/si.phG.out 1.14 examples/example02/reference/si.phX.out 1.14 examples/example02/reference/si.phXsingle.out 1.14 examples/example02/reference/si.scf.out 1.16 examples/example05/reference/si.band.out 1.16 examples/example05/reference/si.pp_rho.out 1.15 examples/example05/reference/si.scf.out 1.16 examples/example05/reference/sibands.ps 1.9 | Examples updated |
2007-07-25 | |||
15:57 | paulatto |
PW/electrons.f90
1.90.2.13 PW/grid_paw_routines.f90 1.1.2.17 PW/rad_paw_routines.f90 1.1.2.15 PW/rad_paw_trash.f90 1.1.2.3 | Added routines to compute gradient correction. Full of bugs, results are completely wrong, but at least the radial derivative should be ok. Saving to keep track of changes. LP |
15:53 | giannozz |
pwtools/bands_FS.f
1.5 | Fermi Surface plotting was still broken |
15:10 | giannozz |
examples/example04/reference/si.md2.out
1.17 examples/example04/reference/si.md2_G3X.out 1.17 examples/example04/reference/si.md8.out 1.17 | Examples updated |
15:02 | giannozz |
examples/example01/reference/al.band.cg.out
1.17 examples/example01/reference/al.band.david.out 1.18 examples/example01/reference/al.scf.cg.out 1.16 examples/example01/reference/al.scf.david.out 1.16 examples/example01/reference/cu.band.cg.out 1.17 examples/example01/reference/cu.band.david.out 1.18 examples/example01/reference/cu.bands.out 1.6 examples/example01/reference/cu.scf.cg.out 1.15 examples/example01/reference/cu.scf.david.out 1.16 examples/example01/reference/ni.band.cg.out 1.17 examples/example01/reference/ni.band.david.out 1.18 examples/example01/reference/ni.scf.cg.out 1.15 examples/example01/reference/ni.scf.david.out 1.16 examples/example01/reference/si.band.cg.out 1.17 examples/example01/reference/si.band.david.out 1.18 examples/example01/reference/si.bands.out 1.5 examples/example01/reference/si.scf.cg.out 1.16 examples/example01/reference/si.scf.david.out 1.16 examples/example03/reference/al001.mm.out 1.20 examples/example03/reference/al001.rx.out 1.18 examples/example03/reference/co.rx.out 1.17 | Examples updated |
13:15 | giannozz |
PH/el_opt.f90
1.7 PH/make.depend 1.18 PH/phq_summary.f90 1.27 | Another minor error in electro-optical tensor calculation |
2007-07-24 | |||
21:58 | cavazzon |
CPV/ortho_base.f90
1.33 | - mp_barrier added to avoid problems with buggy MPI implementations, they should not slow down the execution in any way. |
21:55 | cavazzon |
CPV/mainvar.f90
1.27 | - set of dimensions used to distribute n by n matrixes |
21:52 | cavazzon |
CPV/forces.f90
1.31 | - tasks group array dimension set to a "safe" value |
21:47 | cavazzon |
CPV/eigs0.f90
1.20 | - additional check on array size |
21:44 | cavazzon |
Modules/mp_global.f90
1.19 Modules/ptoolkit.f90 1.41 | - cleanup - MPI_BARRIER to avoid possible interference between two call to sqr_mm_cannon. Not really sure if it is really necessary, for sure it helps in case of "buggy" MPI library. |
21:36 | cavazzon |
Modules/task_groups.f90
1.16 | - new variable used to dimension arrays used in tasks_group subs |
21:32 | cavazzon |
Modules/clocks.f90
1.25 | - "*" replaced by "stdout" |
14:42 | cavazzon |
CPV/nl_base.f90
1.23 | - nlfq, parallelization of the contribution to fion, allocated memory now scale with the number of processor in the ortho group. To be exact memory scale like the square root of the number of processor used in the ortho group. With 4 proc the allocated memory is 1/2 of the memory required with a single proc. |
12:30 | cavazzon |
CPV/cplib.f90
1.164 | - nlfl, fix of an error introduced with the previous commit |
10:57 | cavazzon |
CPV/cplib.f90
1.163 | - parallelization of matrix operations inside nlfl, allocated memory inside the subroutine now scale with the number of processors. |
09:44 | giannozz |
PW/stress.f90
1.18 | A leftover test line in stress was preventing stress calculation with LDA. Stress no longer stops in meta-gga case, but it returns, like for other non-implemented cases |
2007-07-23 | |||
16:47 | cococ |
Doc/INPUT_PW
1.97 PW/orthoatwfc.f90 1.24 | U_projection_type = 'norm-atomic' will allow the normalization of atomic Bloch function when they are not normalized in the pseudopotential. This is a quick and dirty fix to the problem (normalization of the atomic wavefunctions should be done in the atomic code) that produces meaningless occupations for LDA+U calculations. Explanation added in INPUT_PW |
2007-07-22 | |||
09:53 | cavazzon |
atomic/compute_chi.f90
1.12 | - incorrect sintax, found by xlf (version 10.1) |
2007-07-21 | |||
21:54 | degironc |
atomic_doc/all-electron/test.job
1.8 atomic_doc/all-electron/reference/ar.out 1.6 atomic_doc/all-electron/reference/c_oep.out 1.3 atomic_doc/all-electron/reference/cu.out 1.6 atomic_doc/all-electron/reference/cu1.out 1.6 atomic_doc/all-electron/reference/f.out 1.6 atomic_doc/all-electron/reference/fe.out 1.5 atomic_doc/all-electron/reference/h.out 1.4 atomic_doc/all-electron/reference/he.out 1.4 atomic_doc/all-electron/reference/mg.out 1.6 atomic_doc/all-electron/reference/ne_oep.out 1.3 atomic_doc/all-electron/reference/pt.out 1.6 atomic_doc/all-electron/reference/u.out 1.6 atomic_doc/all-electron/reference/u1.out 1.6 atomic_doc/all-electron/reference/w.out 1.6 atomic_doc/pseudo-gen/reference/Al.rrkj3 1.4 atomic_doc/pseudo-gen/reference/Asrel.RRKJ3.UPF 1.4 atomic_doc/pseudo-gen/reference/OPBE.RRKJ3 1.5 atomic_doc/pseudo-gen/reference/Ptrel.RRKJ3.UPF 1.7 atomic_doc/pseudo-gen/reference/Si.recon 1.3 atomic_doc/pseudo-gen/reference/SiPBE_nc 1.3 atomic_doc/pseudo-gen/reference/al.out 1.6 atomic_doc/pseudo-gen/reference/as.out 1.7 atomic_doc/pseudo-gen/reference/o.out 1.7 atomic_doc/pseudo-gen/reference/pt.out 1.8 atomic_doc/pseudo-gen/reference/si_nc.out 1.5 atomic_doc/pseudo-gen/reference/si_nc_paw.out 1.5 atomic_doc/pseudo-test/reference/al.out 1.5 atomic_doc/pseudo-test/reference/as.out 1.5 atomic_doc/pseudo-test/reference/ga.out 1.5 atomic_doc/pseudo-test/reference/ni.out 1.5 atomic_doc/pseudo-test/reference/o.out 1.1 atomic_doc/pseudo-test/reference/rh.out 1.5 atomic_doc/pseudo-test/reference/s.out 1.5 | update of the atomic tests. the only difference with the previous outputis is in the use of a different conversion factor from a.u. to eV. stefano |
16:25 | dalcorso |
Modules/mp_global.f90
1.18 PH/phq_readin.f90 1.57 PP/bands.f90 1.45 PP/postproc.f90 1.29 PW/pw_restart.f90 1.79 | The ph.x, bands.x and pp.x now check that pw.x has been run with the same number of processors. |
2007-07-20 | |||
22:23 | degironc |
PW/rad_paw_routines.f90
1.1.2.14 | LDA XC radial integration is working also for nlcc=true. rho_core is just the charge density without any r2 or fpi factor. |
15:30 | paulatto |
PW/rad_paw_routines.f90
1.1.2.13 | olved: now xc work for all NON-gradient corrected functionals (plain LDA), WITHOUT non linear core correction LP |
14:03 | paulatto |
PW/electrons.f90
1.90.2.12 PW/rad_paw_routines.f90 1.1.2.12 | Added buggy routine for XC energy, results are still different from grid routine. LP |
2007-07-19 | |||
16:00 | giannozz |
Modules/read_namelists.f90
1.162 PW/c_bands.f90 1.80 PW/input.f90 1.216 | More minor changes for nscf restart by Andrea Ferretti |
08:35 | giannozz |
PW/c_bands.f90
1.79 PW/make.depend 1.35 PW/save_in_cbands.f90 1.9 | Better restart in non-scf case: disk_io='high' no longer needed for restarting, printout of the state of the calculation (Andrea Ferretti) |
2007-07-18 | |||
10:23 | giannozz |
CPV/cplib.f90
1.162 Modules/control_flags.f90 1.70 Modules/griddim.f90 1.16 Modules/ptoolkit.f90 1.40 Modules/read_namelists.f90 1.161 Modules/uspp.f90 1.22 CPV/cpr.f90 1.175 CPV/fromscra.f90 1.51 CPV/init.f90 1.38 CPV/main.f90 1.55 CPV/read_pseudo.f90 1.60 CPV/restart_sub.f90 1.65 CPV/smcp.f90 1.70 | Default value for nr1b, nr2b, nr3b is set to 0. The nr*b MUST be provided for US PP, are completely ignored (box grid is not initialized) for NC PP. This prevents nasty errors in US PP calculations if nr*b are forgotten |
2007-07-17 | |||
16:42 | dalcorso |
PH/phq_readin.f90
1.56 | Sorry. |
16:33 | paulatto |
PW/rad_paw_routines.f90
1.1.2.11 | Some test lines slipped in (removed) |
16:31 | paulatto |
PW/print_clock_pw.f90
1.18.2.5 PW/rad_paw_routines.f90 1.1.2.10 | PAW_h_energy and PAW_v_h have been merged as they where getting smaller and smaller, this saves a bit of memory and does the sum on spins only one time (check for nspin>1). Now radial integration is working fine but code need a lot of cleanup (postponed until LDA is implemented) Several other minor corrections LP |
16:26 | dalcorso |
Modules/read_cards.f90
1.82 PH/phq_readin.f90 1.55 PW/input.f90 1.215 flib/atomic_number.f90 1.4 | Added a list of atomic masses. The code uses them when the input masses are zero or negative. |
16:13 | dalcorso |
PW/stress.f90
1.17 | The code does not stop any more if stress+gga+noncolinear is requested. Just write a message and continue. |
12:37 | degironc |
flib/ylmr2.f90
1.4.2.1 | ylmr2 modified in order to avoid the use of factorials that would otherwise lead to overflow for lmax > 11 (this was already done in the main branch but is now also included in develop_PAW) sdg |
09:32 | paulatto |
PW/rad_paw_routines.f90
1.1.2.9 | problem with invmat, check on different compiler/libraries configuration |
2007-07-16 | |||
15:20 | giannozz |
pseudo/Al.pbe-rrkj.UPF
1.1 | Added PP for AL used by example ofwork function calculation. I think we should either distribute all PP's, or select a much smaller set for testing purposes. For the time being I just added yet another, but we should define a better strategy |
15:15 | giannozz |
examples/WorkFct_example/reference/Al.bulkref.avg.in
1.1 examples/WorkFct_example/reference/Al.bulkref.avg.out 1.1 examples/WorkFct_example/reference/Al.bulkref.in 1.1 examples/WorkFct_example/reference/Al.bulkref.out 1.1 examples/WorkFct_example/reference/Al.bulkref.pp.in 1.1 examples/WorkFct_example/reference/Al.bulkref.pp.out 1.1 examples/WorkFct_example/reference/Al100.avg.in 1.1 examples/WorkFct_example/reference/Al100.avg.out 1.1 examples/WorkFct_example/reference/Al100.in 1.1 examples/WorkFct_example/reference/Al100.out 1.1 examples/WorkFct_example/reference/Al100.pot 1.1 examples/WorkFct_example/reference/Al100.pp.in 1.1 examples/WorkFct_example/reference/Al100.pp.out 1.1 examples/WorkFct_example/reference/Al100.wf.data 1.1 examples/WorkFct_example/reference/Al100.wf.eps 1.1 examples/WorkFct_example/reference/Albulkrefpot 1.1 examples/WorkFct_example/run_example 1.1 | Added example for Work function calculation (courtesy of Nicholas Singh-Miller, MIT) |
14:45 | giannozz |
PW/memory_report.f90
1.2 PW/rdiaghg.f90 1.16 | Better (?) printout of memory usage. Parallel diagonalization of real matrices was not working any longer (one line was missing) after the recent memory-saving changes |
12:43 | giannozz |
PP/qexml.f90
1.7 | qexml - the stand-alone xml file reader - updated, courtesy of Andrea Ferretti |
12:40 | degironc |
CPV/modules.f90
1.48.2.1 CPV/problem_size.f90 1.8.2.1 CPV/qqberry.f90 1.7.2.1 CPV/read_pseudo.f90 1.40.2.1 D3/Makefile 1.95.2.1 Gamma/Makefile 1.104.2.1 Modules/atom.f90 1.3.2.1 Modules/parameters.f90 1.12.2.1 Modules/pseudo_types.f90 1.10.2.6 Modules/radial_grids.f90 1.1.2.1 Modules/readpseudo.f90 1.12.2.6 Modules/uspp.f90 1.15.2.2 PH/Makefile 1.103.2.1 PH/set_drhoc.f90 1.12.2.1 PP/Makefile 1.120.2.1 PW/Makefile 1.109.2.5 PW/bp_calc_btq.f90 1.15.2.1 PW/electrons.f90 1.90.2.11 PW/grid_paw_routines.f90 1.1.2.16 PW/grid_paw_variables.f90 1.1.2.16 PW/memory.f90 1.22.2.1 PW/paw.f90 1.9.2.1 PW/pwscf.f90 1.35.2.2 PW/rad_paw_routines.f90 1.1.2.8 PW/rad_paw_trash.f90 1.1.2.2 PW/read_ncpp.f90 1.20.2.1 PW/readin.f90 1.16.2.4 PW/readnewvan.f90 1.17.2.1 PW/readvan.f90 1.19.2.1 PW/restart.f90 1.52.2.1 PW/upf_to_internal.f90 1.18.2.10 PWCOND/Makefile 1.68.2.1 PWCOND/condcom.f90 1.8.2.1 PWCOND/four.f90 1.11.2.1 PWCOND/save_cond.f90 1.3.2.1 PWCOND/scatter_forw.f90 1.7.2.1 atomic/Makefile 1.25.2.2 atomic/add_exchange.f90 1.2.2.1 atomic/all_electron.f90 1.6.2.1 atomic/ascheq.f90 1.5.2.1 atomic/ascheqlocps.f90 1.5.2.1 atomic/ascheqps.f90 1.9.2.1 atomic/atomic_paw.f90 1.5.2.9 atomic/chargeps.f90 1.4.2.1 atomic/compute_chi.f90 1.7.2.1 atomic/compute_det.f90 1.5.2.1 atomic/compute_phi.f90 1.12.2.4 atomic/compute_phipot.f90 1.7.2.1 atomic/compute_phius.f90 1.7.2.1 atomic/compute_solution.f90 1.4.2.1 atomic/descreening.f90 1.8.2.2 atomic/dfx_new.f90 1.2.2.1 atomic/dirsol.f90 1.6.2.1 atomic/do_mesh.f90 1.6.2.2 atomic/drho0ofvx.f90 1.2.2.1 atomic/drhoofv.f90 1.2.2.1 atomic/dvex.f90 1.2.2.1 atomic/elsd.f90 1.8.2.1 atomic/elsdps.f90 1.9.2.2 atomic/esic.f90 1.5.2.1 atomic/find_qi.f90 1.7.2.1 atomic/gener_pseudo.f90 1.16.2.7 atomic/green.f90 1.3.2.1 atomic/hartree.f90 1.4.2.1 atomic/int_0_inf_dr.f90 1.4.2.1 atomic/integrate_inward.f90 1.4.2.1 atomic/integrate_outward.f90 1.4.2.1 atomic/intref.f90 1.6.2.1 atomic/inward.f90 1.2.2.1 atomic/ld1_readin.f90 1.25.2.7 atomic/ld1_writeout.f90 1.13.2.3 atomic/ld1inc.f90 1.13.2.4 atomic/lderiv.f90 1.11.2.1 atomic/lderivps.f90 1.10.2.1 atomic/new_potential.f90 1.6.2.1 atomic/newd_at.f90 1.4.2.1 atomic/normalize.f90 1.4.2.1 atomic/outward.f90 1.2.2.1 atomic/parameters.f90 1.3.2.3 atomic/pseudovloc.f90 1.7.2.1 atomic/read_newpseudo.f90 1.7.2.1 atomic/read_pseudo.f90 1.9.2.1 atomic/read_pseudoupf.f90 1.8.2.1 atomic/run_pseudo.f90 1.11.2.2 atomic/run_test.f90 1.10.2.1 atomic/scf.f90 1.10.2.1 atomic/series.f90 1.4.2.1 atomic/set_rho_core.f90 1.10.2.4 atomic/sic_correction.f90 1.6.2.1 atomic/start_potps.f90 1.4.2.2 atomic/write_paw_recon.f90 1.5.2.1 atomic/write_results.f90 1.12.2.1 atomic/write_resultsps.f90 1.6.2.1 atomic/write_upf.f90 1.12.2.1 atomic_doc/all-electron/reference/ar.out 1.4.2.1 atomic_doc/all-electron/reference/c_oep.out 1.1.2.1 atomic_doc/all-electron/reference/cu.out 1.4.2.1 atomic_doc/all-electron/reference/cu1.out 1.4.2.1 atomic_doc/all-electron/reference/f.out 1.4.2.1 atomic_doc/all-electron/reference/fe.out 1.4.2.1 atomic_doc/all-electron/reference/h.out 1.2.2.1 atomic_doc/all-electron/reference/he.out 1.2.2.1 atomic_doc/all-electron/reference/mg.out 1.4.2.1 atomic_doc/all-electron/reference/ne_oep.out 1.1.2.1 atomic_doc/all-electron/reference/pt.out 1.4.2.1 atomic_doc/all-electron/reference/u.out 1.4.2.1 atomic_doc/all-electron/reference/u1.out 1.4.2.1 atomic_doc/all-electron/reference/w.out 1.4.2.1 atomic_doc/pseudo-gen/o.in 1.3.2.1 atomic_doc/pseudo-gen/reference/Al.rrkj3 1.2.2.1 atomic_doc/pseudo-gen/reference/Asrel.RRKJ3.UPF 1.2.2.1 atomic_doc/pseudo-gen/reference/OPBE.RRKJ3 1.3.2.1 atomic_doc/pseudo-gen/reference/Ptrel.RRKJ3.UPF 1.5.2.1 atomic_doc/pseudo-gen/reference/al.out 1.4.2.1 atomic_doc/pseudo-gen/reference/as.out 1.5.2.1 atomic_doc/pseudo-gen/reference/o.out 1.5.2.1 atomic_doc/pseudo-gen/reference/pt.out 1.6.2.1 atomic_doc/pseudo-gen/reference/si_nc.out 1.3.2.1 atomic_doc/pseudo-gen/reference/si_nc_paw.out 1.3.2.1 atomic_doc/pseudo-test/reference/al.out 1.3.2.1 atomic_doc/pseudo-test/reference/as.out 1.3.2.1 atomic_doc/pseudo-test/reference/ga.out 1.3.2.1 atomic_doc/pseudo-test/reference/ni.out 1.3.2.1 atomic_doc/pseudo-test/reference/rh.out 1.3.2.1 atomic_doc/pseudo-test/reference/s.out 1.3.2.1 | added radial_grids.f90 module in Modules with definition of a radial_grid_type.It will contain routines performing operations on radial grids. As of now it contains code previously in hartree.f90 and series.f90 Everythng has been changed so that nothing change. sdg |
12:21 | giannozz |
iotk/include/iotk_auxmacros.h
1.5 iotk/include/iotk_auxmacros.spp 1.4 iotk/src/iotk_misc.f90 1.6 iotk/src/iotk_scan.f90 1.7 iotk/src/iotk_scan.spp 1.6 | Workaround for Nec compilation had disappeared from iotk uftare update (noticed by Guido) |
07:49 | dalcorso |
atomic/gener_pseudo.f90
1.26 atomic/ld1.f90 1.13 atomic/ld1_readin.f90 1.36 atomic/pseudovloc.f90 1.13 | Small changes. The all-electron and pseudo wavefunctions used to generate the local pseudopotential are written on file. Reintroduced the possibility to write the pseudopotential after a test. |
2007-07-14 | |||
23:14 | degironc |
PW/allocate_nlpot.f90
1.29.2.2 PW/electrons.f90 1.90.2.10 PW/grid_paw_routines.f90 1.1.2.15 PW/grid_paw_variables.f90 1.1.2.15 PW/init_us_1.f90 1.31.2.4 PW/rad_paw_routines.f90 1.1.2.7 | dipolar correction added to v_h_grid. now one-center E_Hartree computed on FFT grid and on radial mesh agrees whithin 1.d-5 Ry up to LM=4, quadrupolar correction not yet added (and maybe not worth to be added). Some redefinition of gaussian spread in auxiliary array in v_h_grid in order to make them more similar to terms present in Ewald' sums (just an aestetic change). stefano |
2007-07-13 | |||
19:59 | sbraccia |
PW/cdiaghg.f90
1.24 PW/rdiaghg.f90 1.15 | Fixed a little bug in the reconstruction of S and H matrices. Memory saving trick written by Paolo "exported" to the real case as well. CS |
16:04 | paulatto |
PW/electrons.f90
1.90.2.9 PW/print_clock_pw.f90 1.18.2.4 PW/rad_paw_routines.f90 1.1.2.6 | added new subroutines to integrate on radial grid: + PAW_rho_rad sum lm components on a certain direction (theta,phi) + PAW_sph_integral uses it to integrate on spherical surface + simpson to integrate along radial dimension code set up to test new routines computing hartree energy (again) |
10:14 | ceresoli |
examples/GIPAW_example/run_example
1.3 examples/GIPAW_example/pseudo/O.pbe-tm-gipaw.UPF 1.1 examples/GIPAW_example/reference/quartz.efg.out 1.1 examples/GIPAW_example/reference/quartz.scf.out 1.1 | Example updated: EFG of bulk quartz (this was example24). (D.C.) |
09:43 | ceresoli |
PW/gen_us_dj.f90
1.23 PW/gen_us_dy.f90 1.20 PW/init_paw_1.f90 1.24 PW/init_paw_2.f90 1.14 PW/init_us_1.f90 1.40 PW/init_us_2.f90 1.17 | Array out-of-bound fixed (this happened only if spline_ps=.true.). (D.C.) |
09:40 | ceresoli |
GIPAW/efg.f90
1.6 GIPAW/g_tensor_crystal.f90 1.11 GIPAW/gipaw_module.f90 1.16 | Small changes. (D.C.) |
2007-07-12 | |||
19:50 | giannozz |
Makefile
1.133 configure 1.154 install/configure 1.154 configure.ac 1.136 install/configure.ac 1.136 | Makefile: added missing link, removed obsolete link configure: fixed case --disable-parallel that wasn't finding MKL, removed some obsolete stuff (courtesy of Andrea Ferretti) |
13:46 | paulatto |
PW/electrons.f90
1.90.2.8 PW/grid_paw_routines.f90 1.1.2.14 PW/grid_paw_variables.f90 1.1.2.14 PW/print_clock_pw.f90 1.18.2.3 PW/rad_paw_routines.f90 1.1.2.5 PW/rad_paw_trash.f90 1.1.2.1 | Structure of PAW radial routines heavily redesigned, codebase mainly unchanged; new structure: + PAW_energy + PAW_rho_lm + PAW_v_h + PAW_h_energy Added new file (rad_paw_trash) containing garbled test routines (to be removed later) electrons.90 and compute_onecenter_potential (grid_paw) cleaned up a bit LP |
2007-07-11 | |||
12:50 | giannozz |
PW/stop_run.f90
1.18 | Sorry... |
12:37 | giannozz |
PW/clean_pw.f90
1.41 PW/make.depend 1.34 PW/stop_run.f90 1.17 | The recent addition of deallocation of input variables in clean_pw was casing crashes in neb - moved from clean_pw to stop_run |
12:27 | ceresoli |
examples/GIPAW_example/reference/c.nmr.out
1.2 examples/GIPAW_example/reference/c.scf.out 1.2 examples/GIPAW_example/reference/c2h4.nmr.out 1.3 examples/GIPAW_example/reference/c2h4.scf.out 1.2 examples/GIPAW_example/reference/ch4.nmr.out 1.2 examples/GIPAW_example/reference/ch4.scf.out 1.2 examples/GIPAW_example/reference/si.nmr.out 1.2 examples/GIPAW_example/reference/si.scf.out 1.2 | GIPAW examples updated. (D.C.) |
12:26 | ceresoli |
examples/GIPAW_example/run_example
1.2 examples/GIPAW_example/pseudo/C.pbe-tm-gipaw.UPF 1.1 examples/GIPAW_example/pseudo/C.pz-tm-gipaw.upf 1.2 examples/GIPAW_example/pseudo/H.pbe-tm-gipaw.UPF 1.1 examples/GIPAW_example/pseudo/H.pz-tm-gipaw.upf 1.2 examples/GIPAW_example/pseudo/Si.pbe-tm-gipaw.UPF 1.1 examples/GIPAW_example/pseudo/Si.pz-tm-gipaw.upf 1.2 | GIPAW example updated. (D.C.) |
11:01 | giannozz |
Doc/BUGS
1.30 | Documentation updated |
10:58 | giannozz |
PW/cdiaghg.f90
1.23 PW/mix_rho.f90 1.59 | 1) Bug in mix_rho when data are saved to file (disk_io='high') .and. nspin=2 .and. double grid .and. only smooth components are mixed (default)! Thanks to AM Saitta who managed to hit this bug. 2) Additional matrices for S and H are no longer allocated in cdiaghg (only serial; the parallel one still allocates three such matrices) . Believe it or not, for large systems (>100 atoms) using Davidson, each such matrix takes a lot of memory that doesn't scale with the number of processors. |
10:39 | giannozz |
pwtools/bands_FS.f
1.4 | Fermi surface calculation updated to read the modified pw.x format |
2007-07-10 | |||
14:29 | giannozz |
PW/Makefile
1.166 PW/data_structure.f90 1.30 PW/make.depend 1.33 | Minor change in output |
11:15 | giannozz |
PW/Makefile
1.165 PW/allocate_wfc.f90 1.19 PW/init_run.f90 1.24 PW/memory_report.f90 1.1 PW/summary.f90 1.53 PW/wfcinit.f90 1.52 | Some minor changes in the output: - obscure printout of misc variables removed from allocate_wfc, moved to less random places with hopefully less obscure meaning - added printout of memory usage of main arrays |
09:00 | giannozz |
PH/Makefile
1.144 | Links updated |
2007-07-09 | |||
17:06 | giannozz |
Modules/kind.f90
1.7 Modules/make.depend 1.21 | Dependency of "kind" module upon "io_global" removed (the routine depending upon io_global is never used anyway) |
17:05 | giannozz |
PW/clean_pw.f90
1.40 PW/make.depend 1.32 | Deallocation of variables allocated for input parameters |
17:02 | giannozz |
clib/memstat.c
1.19 | Yet another attempt towards a working memory report - not sure it works now but for sure it was not working before on AIX |
08:50 | giannozz |
VdW/.cvsignore
1.1 VdW/make.depend 1.8 VdW/vdw.f90 1.4 | check_stop used but not not initialized |
2007-07-08 | |||
05:44 | dalcorso |
PW/setlocal.f90
1.17 | Bug fix: v_of_0 was uncorrect in the parallel case. |
2007-07-06 | |||
15:43 | paulatto |
PW/electrons.f90
1.90.2.7 PW/grid_paw_routines.f90 1.1.2.13 PW/potinit.f90 1.33.2.4 PW/rad_paw_routines.f90 1.1.2.4 | + corrected 2l+1 factor in compute_radial_potential + added a lot of test lines in electrons, to be removed later + modified compute_onecenter_potential to get becsum as input, not from uspp module LP |
15:03 | giannozz |
Makefile
1.132 TODO 1.87 | Links to displaced programs had not been updated |
08:54 | dalcorso |
PW/pw_restart.f90
1.78 | Bug fix: another bug with wf_collect=.true. and noncollinear. evc has to be initialized to zero. |
08:14 | giannozz |
PW/clean_pw.f90
1.39 PW/ggen.f90 1.18 | Pointer gl was not deallocated in cleab_pw ; allocations/deallocations in ggen reshuffled so as to prevent leaving holes in the memory (or at least, this is what I hope) |
07:48 | giannozz |
PP/chdens.f90
1.58 | Possible deallocation of unallocated array |
07:48 | giannozz |
Doc/INPUT_PP
1.9 | Clarified unclear documentation |
2007-07-05 | |||
16:11 | giannozz |
Doc/INPUT_PW
1.96 | Pending further "executive decisions", part of Nicola's suggestions |
16:05 | giannozz |
flib/Makefile
1.63 flib/hangup.f90 1.3 flib/more_functionals.f90 1.18 | Unused routine "hungup" removed |
11:08 | giannozz |
CPV/make.depend
1.31 PH/make.depend 1.17 PP/make.depend 1.14 atomic/make.depend 1.13 clib/make.depend 1.4 flib/make.depend 1.10 | Dependencies updated |
11:06 | giannozz |
pwtools/dynmat.f90
1.30 pwtools/make.depend 1.7 pwtools/matdyn.f90 1.40 pwtools/q2r.f90 1.34 pwtools/rigid.f90 1.21 | For some reason these files had not been removed (they were moved to PH/) |
09:45 | dalcorso |
PW/pw_restart.f90
1.77 | Bug fix: the wavefunctions were not distributed correctly by pw_restart.f90 in the noncollinear case when wf_collect=.true.. Bug reported by R. Mazzarello. |
2007-07-04 | |||
14:27 | paulatto |
PW/electrons.f90
1.90.2.6 PW/grid_paw_routines.f90 1.1.2.12 PW/rad_paw_routines.f90 1.1.2.3 | now RAD and GRID routines use the same becsums LP |
13:21 | paulatto |
PW/hinit0.f90
1.11.2.7 PW/rad_paw_routines.f90 1.1.2.2 | cleanup: removed unused test routine |
13:13 | giannozz |
PH/ramanm.f90
1.4 | too hastily removed variables where actually needed |
13:10 | paulatto |
PW/Makefile
1.109.2.4 PW/allocate_nlpot.f90 1.29.2.1 PW/electrons.f90 1.90.2.5 PW/grid_paw_routines.f90 1.1.2.11 PW/grid_paw_variables.f90 1.1.2.13 PW/hinit0.f90 1.11.2.6 PW/init_us_1.f90 1.31.2.3 PW/print_clock_pw.f90 1.18.2.2 PW/rad_paw_routines.f90 1.1.2.1 | new PAW routines on radial grid and related modifications, develop version: only hartree energy and no self-concistency (3D-fft routines are still used) |
2007-07-03 | |||
15:56 | giannozz |
PH/el_opt.f90
1.6 PH/ramanm.f90 1.3 | Bug fix: the exchange-correlation contribution to the electro-optical coefficients was not correctly calculated |
2007-06-28 | |||
15:18 | seitsonen |
GIPAW/g_tensor_crystal.f90
1.10 | Removed commented, obsolete old USE statement apsi |
2007-06-27 | |||
08:32 | seitsonen |
PW/init_paw_1.f90
1.23 PW/paw.f90 1.18 | Added a new "global" field for the index of the lower range of the
"step function"; new field 'nrs', similar to the elder, index for the
upper bound 'nrc' apsi |
08:29 | seitsonen |
PW/init_paw_2.f90
1.13 | Corrected the second dimension of the local array 'vkb1'
(was ...%nbeta, now ...%nh) apsi |
2007-06-26 | |||
16:45 | giannozz |
D3/d3_setup.f90
1.20 Gamma/cg_readin.f90 1.36 Modules/electrons_base.f90 1.37 Modules/parser.f90 1.24 Modules/read_namelists.f90 1.160 PH/add_for_charges.f90 1.12 PH/matdyn.f90 1.2 PH/phq_setup.f90 1.31 PH/phqscf.f90 1.20 PH/psidspsi.f90 1.12 PP/add_shift_cc.f90 1.7 PP/chdens.f90 1.57 PP/dipole.f90 1.10 PP/do_initial_state.f90 1.7 PP/elf.f90 1.19 PP/punch_plot.f90 1.33 PW/buffers.f90 1.2 PW/data_structure.f90 1.29 PW/davcio.f90 1.11 PW/dynamics_module.f90 1.23 PW/efermit.f90 1.15 PW/gk_sort.f90 1.16 PW/input.f90 1.214 PW/mix_pot.f90 1.12 PW/mix_rho.f90 1.58 PW/pw_restart.f90 1.76 PW/read_file.f90 1.51 PW/restart_in_electrons.f90 1.15 PW/restart_in_ions.f90 1.19 PW/setup.f90 1.112 atomic/atomic_paw.f90 1.11 atomic/compute_phi.f90 1.18 atomic/find_qi.f90 1.9 atomic/normalize.f90 1.7 atomic/run_pseudo.f90 1.14 atomic/scf.f90 1.11 atomic/set_rho_core.f90 1.13 atomic/trou.f90 1.8 flib/error.f90 1.16 pwtools/matdyn.f90 1.39 upftools/write_upf.f90 1.7 | Call to infomsg simplified, removed the absurd "error -1" |
15:50 | dalcorso |
atomic/gener_pseudo.f90
1.25 | The all-electron wavefunctions calculated at the user supplied energies are written on file before trying to generate the pseudopotential, so they can be checked also when the pseudopotential generation is unsuccessful. |
15:14 | dalcorso |
atomic_doc/all-electron/test.job
1.7 atomic_doc/pseudo-gen/test.job 1.6 atomic_doc/pseudo-test/test.job 1.5 | Update of the atomic examples scripts. |
10:38 | ceresoli |
Modules/bfgs_module.f90
1.62 | Small bugfix to avoid 'Array already allocated' error. (D.C.) |
09:49 | dalcorso |
Makefile
1.131 atomic/Makefile 1.39 atomic/compute_chi.f90 1.11 atomic/descreening.f90 1.13 atomic/gener_pseudo.f90 1.24 atomic/ld1.f90 1.12 atomic/ld1_readin.f90 1.35 atomic/ld1_writeout.f90 1.16 atomic/lderiv.f90 1.12 atomic/lderivps.f90 1.11 atomic/run_test.f90 1.17 atomic/set_rho_core.f90 1.12 atomic/write_paw_recon.f90 1.8 atomic/write_results.f90 1.18 atomic/write_resultsps.f90 1.13 | The atomic code should now run on parallel machines or multi core processors. (No real parallelism implemented, so only one processor should be used. More processors will not harm, but they do all the same calculation). Changes: mpi initialized and closed. only ionode writes the output files. input variables are read by ionode and broadcasted. |
07:38 | dalcorso |
atomic/add_exchange.f90
1.4 atomic/ascheqps.f90 1.13 atomic/atomic_paw.f90 1.10 atomic/compute_phi.f90 1.17 atomic/compute_phi_tm.f90 1.2 atomic/compute_phius.f90 1.11 atomic/compute_solution.f90 1.6 atomic/dirsol.f90 1.7 atomic/dmixp.f90 1.6 atomic/elsdps.f90 1.15 atomic/hartree.f90 1.5 atomic/pseudovloc.f90 1.12 atomic/start_potps.f90 1.7 atomic/test_bessel.f90 1.5 atomic/vxc_t.f90 1.7 | Small change: unit 6 substituted with the global variable stdout. |
2007-06-25 | |||
16:38 | dalcorso |
atomic/starting_potential.f90
1.5 atomic/write_results.f90 1.17 atomic/write_resultsps.f90 1.12 | Small bug fix: with negative occupations the starting potential was uncorrect. 13.6058 changed with the global constant rytoev. |
13:35 | giannozz |
CPV/main.f90
1.54 CPV/path_routines.f90 1.20 Gamma/phcg.f90 1.17 PH/phq_readin.f90 1.54 PH/phqscf.f90 1.19 VdW/solve_e.f90 1.6 | Some max_second confusion cleaned up. It is still initialized in too many different places, but at least to the same value (10^7 s) |
2007-06-24 | |||
15:04 | dalcorso |
PP/plotband.f90
1.26 PW/pwscf.f90 1.43 PW/summary.f90 1.52 | Small changes in output formats to avoid stars. |
2007-06-21 | |||
15:27 | giannozz |
Modules/read_uspp.f90
1.12 | error message fixed |
12:37 | giannozz |
make.sys.in
1.38 install/make.sys.in 1.38 | Oops... |
2007-06-20 | |||
17:04 | giannozz |
configure
1.153 make.sys.in 1.37 install/configure 1.153 install/make.sys.in 1.37 CPV/Makefile 1.107 D3/Makefile 1.124 GIPAW/Makefile 1.9 Gamma/Makefile 1.135 PH/Makefile 1.143 PP/Makefile 1.163 PW/Makefile 1.164 PW/wgauss.f90 1.8 PWCOND/Makefile 1.100 VdW/Makefile 1.14 atomic/Makefile 1.38 atomic/write_cpmd.f90 1.6 atomic/write_pseudo.f90 1.10 pwtools/Makefile 1.68 upftools/Makefile 1.28 | configure updated (only configure.ac had been previously updated). LD used instead of MPIF90 in Makefiles for loading. Since LD is used anyway in iotk, it makes sense to use it. In some cases it may be useful to have distinct options for compiling and for loading. Minor cleanup in some routines |
14:38 | giannozz |
flib/erf.f90
1.6 | erf: cleanup, all constants brought to 16 significant digits Does anybody see any good reason to keep an internal erf instead of using the f90 intrinsic one? It should be fortran standard - PG |
12:27 | giannozz |
iotk/IDE/bin/sprep
1.2 iotk/src/iotk_attr+CHARACTER1_0.f90 1.7 iotk/src/iotk_attr+COMPLEX1_0.f90 1.8 iotk/src/iotk_attr+COMPLEX1_3.f90 1.7 iotk/src/iotk_attr+COMPLEX1_6.f90 1.2 iotk/src/iotk_attr+COMPLEX2_0.f90 1.8 iotk/src/iotk_attr+COMPLEX2_3.f90 1.7 iotk/src/iotk_attr+COMPLEX2_6.f90 1.2 iotk/src/iotk_attr+COMPLEX3_0.f90 1.2 iotk/src/iotk_attr+COMPLEX3_3.f90 1.2 iotk/src/iotk_attr+COMPLEX3_6.f90 1.2 iotk/src/iotk_attr+COMPLEX4_0.f90 1.2 iotk/src/iotk_attr+COMPLEX4_3.f90 1.2 iotk/src/iotk_attr+COMPLEX4_6.f90 1.2 iotk/src/iotk_attr+INTEGER1_0.f90 1.7 iotk/src/iotk_attr+INTEGER1_3.f90 1.7 iotk/src/iotk_attr+INTEGER1_6.f90 1.2 iotk/src/iotk_attr+INTEGER2_0.f90 1.7 iotk/src/iotk_attr+INTEGER2_3.f90 1.7 iotk/src/iotk_attr+INTEGER2_6.f90 1.2 iotk/src/iotk_attr+INTEGER3_0.f90 1.2 iotk/src/iotk_attr+INTEGER3_3.f90 1.2 iotk/src/iotk_attr+INTEGER3_6.f90 1.2 iotk/src/iotk_attr+INTEGER4_0.f90 1.2 iotk/src/iotk_attr+INTEGER4_3.f90 1.2 iotk/src/iotk_attr+INTEGER4_6.f90 1.2 iotk/src/iotk_attr+LOGICAL1_0.f90 1.7 iotk/src/iotk_attr+LOGICAL1_3.f90 1.7 iotk/src/iotk_attr+LOGICAL1_6.f90 1.2 iotk/src/iotk_attr+LOGICAL2_0.f90 1.7 iotk/src/iotk_attr+LOGICAL2_3.f90 1.7 iotk/src/iotk_attr+LOGICAL2_6.f90 1.2 iotk/src/iotk_attr+LOGICAL3_0.f90 1.2 iotk/src/iotk_attr+LOGICAL3_3.f90 1.2 iotk/src/iotk_attr+LOGICAL3_6.f90 1.2 iotk/src/iotk_attr+LOGICAL4_0.f90 1.2 iotk/src/iotk_attr+LOGICAL4_3.f90 1.2 iotk/src/iotk_attr+LOGICAL4_6.f90 1.2 iotk/src/iotk_attr+REAL1_0.f90 1.7 iotk/src/iotk_attr+REAL1_3.f90 1.7 iotk/src/iotk_attr+REAL1_6.f90 1.2 iotk/src/iotk_attr+REAL2_0.f90 1.7 iotk/src/iotk_attr+REAL2_3.f90 1.7 iotk/src/iotk_attr+REAL2_6.f90 1.2 iotk/src/iotk_attr+REAL3_0.f90 1.2 iotk/src/iotk_attr+REAL3_3.f90 1.2 iotk/src/iotk_attr+REAL3_6.f90 1.2 iotk/src/iotk_attr+REAL4_0.f90 1.2 iotk/src/iotk_attr+REAL4_3.f90 1.2 iotk/src/iotk_attr+REAL4_6.f90 1.2 iotk/src/iotk_dat+CHARACTER1_0.f90 1.7 iotk/src/iotk_dat+CHARACTER1_3.f90 1.6 iotk/src/iotk_dat+CHARACTER1_6.f90 1.2 iotk/src/iotk_dat+COMPLEX1_0.f90 1.6 iotk/src/iotk_dat+COMPLEX1_3.f90 1.6 iotk/src/iotk_dat+COMPLEX1_6.f90 1.2 iotk/src/iotk_dat+COMPLEX2_0.f90 1.6 iotk/src/iotk_dat+COMPLEX2_3.f90 1.6 iotk/src/iotk_dat+COMPLEX2_6.f90 1.2 iotk/src/iotk_dat+COMPLEX3_0.f90 1.2 iotk/src/iotk_dat+COMPLEX3_3.f90 1.2 iotk/src/iotk_dat+COMPLEX3_6.f90 1.2 iotk/src/iotk_dat+COMPLEX4_0.f90 1.2 iotk/src/iotk_dat+COMPLEX4_3.f90 1.2 iotk/src/iotk_dat+COMPLEX4_6.f90 1.2 iotk/src/iotk_dat+INTEGER1_0.f90 1.6 iotk/src/iotk_dat+INTEGER1_3.f90 1.6 iotk/src/iotk_dat+INTEGER1_6.f90 1.2 iotk/src/iotk_dat+INTEGER2_0.f90 1.6 iotk/src/iotk_dat+INTEGER2_3.f90 1.6 iotk/src/iotk_dat+INTEGER2_6.f90 1.2 iotk/src/iotk_dat+INTEGER3_0.f90 1.2 iotk/src/iotk_dat+INTEGER3_3.f90 1.2 iotk/src/iotk_dat+INTEGER3_6.f90 1.2 iotk/src/iotk_dat+INTEGER4_0.f90 1.2 iotk/src/iotk_dat+INTEGER4_3.f90 1.2 iotk/src/iotk_dat+INTEGER4_6.f90 1.2 iotk/src/iotk_dat+LOGICAL1_0.f90 1.6 iotk/src/iotk_dat+LOGICAL1_3.f90 1.6 iotk/src/iotk_dat+LOGICAL1_6.f90 1.2 iotk/src/iotk_dat+LOGICAL2_0.f90 1.6 iotk/src/iotk_dat+LOGICAL2_3.f90 1.6 iotk/src/iotk_dat+LOGICAL2_6.f90 1.2 iotk/src/iotk_dat+LOGICAL3_0.f90 1.2 iotk/src/iotk_dat+LOGICAL3_3.f90 1.2 iotk/src/iotk_dat+LOGICAL3_6.f90 1.2 iotk/src/iotk_dat+LOGICAL4_0.f90 1.2 iotk/src/iotk_dat+LOGICAL4_3.f90 1.2 iotk/src/iotk_dat+LOGICAL4_6.f90 1.2 iotk/src/iotk_dat+REAL1_0.f90 1.6 iotk/src/iotk_dat+REAL1_3.f90 1.6 iotk/src/iotk_dat+REAL1_6.f90 1.2 iotk/src/iotk_dat+REAL2_0.f90 1.6 iotk/src/iotk_dat+REAL2_3.f90 1.6 iotk/src/iotk_dat+REAL2_6.f90 1.2 iotk/src/iotk_dat+REAL3_0.f90 1.2 iotk/src/iotk_dat+REAL3_3.f90 1.2 iotk/src/iotk_dat+REAL3_6.f90 1.2 iotk/src/iotk_dat+REAL4_0.f90 1.2 iotk/src/iotk_dat+REAL4_3.f90 1.2 iotk/src/iotk_dat+REAL4_6.f90 1.2 iotk/src/iotk_files.f90 1.4 iotk/src/iotk_misc.f90 1.5 iotk/src/iotk_misc.spp 1.4 iotk/src/iotk_misc_interf.f90 1.4 iotk/src/iotk_misc_interf.spp 1.4 iotk/src/iotk_module.f90 1.4 iotk/src/iotk_module.spp 1.4 iotk/src/iotk_scan.f90 1.6 iotk/src/iotk_str.f90 1.5 iotk/src/iotk_stream.f90 1.2 iotk/src/iotk_tool.f90 1.2 iotk/src/iotk_unit.f90 1.4 iotk/src/iotk_write.f90 1.4 | iotk update; added initialization routine for strange-behaving compilers that do not initialize variables in modules |
2007-06-19 | |||
16:37 | dalcorso |
PP/chdens.f90
1.56 PP/postproc.f90 1.28 | chdens.f90 should now work in parallel machines. |
16:12 | dalcorso |
PW/data_structure.f90
1.28 | [no log message] |
16:07 | dalcorso |
PH/phq_summary.f90
1.26 PW/data_structure.f90 1.27 PW/summary.f90 1.51 | Small details. |
2007-06-18 | |||
13:47 | giannozz |
PH/Makefile
1.142 PH/dynmat.f90 1.1 PH/matdyn.f90 1.1 PH/q2r.f90 1.1 PH/rigid.f90 1.1 pwtools/Makefile 1.67 pwtools/md_analyzer.sh 1.1 pwtools/qeout2axsf.sh 1.1 | 1) two scripts for output file analysis added to pwtools/ (courtesy of CS) 2) phonon-related auxiliary codes moved from pwtools/ to PH/ I think it is a more appropriate place; moreover the D(q)=>D(r) step (q2r) might be called at the end of the phonon dispersion calculation |
2007-06-15 | |||
19:10 | kkudin |
PW/input.f90
1.213 | Sorry, previous commit went out comment-less. This is the fix for amass rescaling in VC, to make masses in the XML restart file consistent with everything else. |
19:02 | kkudin |
PW/input.f90
1.212 PW/vcsmd.f90 1.35 | [no log message] |
2007-06-12 | |||
16:20 | cavazzon |
configure.ac
1.135 install/configure.ac 1.135 | - new architecture ppc64 (powerpc970 with linux and xlf) added to the configure.ac |
16:17 | cavazzon |
Modules/fft_scalar.f90
1.49 include/defs.h.README 1.20 PW/cft3s.f90 1.31 CPV/fft.f90 1.25 | - new macro __LINUX_ESSL added to link essl for linux |
13:06 | dalcorso |
PH/phq_readin.f90
1.53 PP/write_p_avg.f90 1.3 PWCOND/do_cond.f90 1.24 | Added a few checks to stop the codes PH and PWCOND if lda_plus_u is true. |
2007-06-11 | |||
17:13 | giannozz |
Modules/autopilot.f90
1.13 Modules/basic_algebra_routines.f90 1.21 Modules/bfgs_module.f90 1.61 Modules/cell_base.f90 1.50 Modules/check_stop.f90 1.16 Modules/clocks.f90 1.24 Modules/constants.f90 1.31 Modules/constraints_module.f90 1.47 Modules/control_flags.f90 1.69 Modules/electrons_base.f90 1.36 Modules/energies.f90 1.21 Modules/fft_base.f90 1.34 Modules/fft_scalar.f90 1.48 Modules/functionals.f90 1.25 Modules/griddim.f90 1.15 Modules/input_parameters.f90 1.149 Modules/ions_base.f90 1.47 Modules/ions_nose.f90 1.15 Modules/make.depend 1.20 Modules/metadyn_base.f90 1.16 Modules/metagga.f90 1.5 Modules/mp_global.f90 1.17 Modules/mp_wave.f90 1.14 Modules/path_base.f90 1.69 Modules/path_io_routines.f90 1.43 Modules/path_opt_routines.f90 1.30 Modules/path_reparametrisation.f90 1.12 Modules/path_variables.f90 1.28 Modules/printout_base.f90 1.17 Modules/ptoolkit.f90 1.39 Modules/random_numbers.f90 1.6 Modules/read_cards.f90 1.81 Modules/read_namelists.f90 1.159 Modules/read_upf.f90 1.11 Modules/read_uspp.f90 1.11 Modules/recvec.f90 1.19 Modules/sic.f90 1.6 Modules/smallbox.f90 1.8 Modules/splinelib.f90 1.8 Modules/timestep.f90 1.5 Modules/upf_to_internal.f90 1.2 Modules/uspp.f90 1.21 Modules/wave_base.f90 1.21 Modules/xml_io_base.f90 1.55 | All occurrences of d0, d+N, d-N, replaced with fortran-90 style _DP. Please do not re-introduce old-style syntax. A uniform syntax allows if the need arises to change the precision in less than no time. Courtesy of Pascal Thibeaudeau. Modules/ directory only. |
14:07 | cavazzon |
CPV/cp_interfaces.f90
1.14 CPV/cplib.f90 1.161 CPV/potentials.f90 1.48 | - solved a performance problem in the computation of ionic forces, CP routine force_ps of cplib called by vofrho substituted by FPMD routine force_loc |
13:55 | degironc |
PW/electrons.f90
1.90.2.4 PW/grid_paw_routines.f90 1.1.2.10 PW/grid_paw_variables.f90 1.1.2.12 PW/print_clock_pw.f90 1.18.2.1 PW/sum_band.f90 1.43.2.4 | some simplifications - one center quantities are redefined with the atom at the origin (thus eliminating the need for a structure factor). - one center quantities that thus depend only on the atomic-type are calculated and stored only once. - added timing for paw routines. SdG |
10:27 | giannozz |
pseudo/O.LDA.US.RRKJ3.UPF
1.3 examples/example03/run_example 1.9 examples/example18/run_example 1.5 examples/example25/run_example 1.5 | O.LDA.US.RRKJ3.UPF was the same as O.pz-rrkjus.UPF |
2007-06-08 | |||
14:13 | paulatto |
PW/mix_rho.f90
1.48.2.2 | Small and simple perfomance improvement |
08:04 | degironc |
Modules/pseudo_types.f90
1.10.2.5 Modules/readpseudo.f90 1.12.2.5 Modules/uspp.f90 1.15.2.1 | more updated routines in Modules... SdG |
2007-06-07 | |||
11:00 | degironc |
PW/cft3s.f90
1.22.2.1 PW/grid_paw_routines.f90 1.1.2.9 PW/grid_paw_variables.f90 1.1.2.11 PW/hinit0.f90 1.11.2.5 PW/init_us_1.f90 1.31.2.2 PW/newd.f90 1.25.2.3 PW/pwscf.f90 1.35.2.1 PW/set_rhoc.f90 1.18.2.1 PW/upf_to_internal.f90 1.18.2.9 | updated version of grid_paw_routines. - in part they are connected with the changes in atomic_paw - there was an error in the call of v_xc(rho1_...) where the first argument didn't had the proper indices set. - some clean up of comments and printing - radial_distance from grid-points to the atoms is calculated in a more general way and stored in an array. SdG |
10:41 | degironc |
atomic/atomic_paw.f90
1.5.2.8 atomic/elsdps.f90 1.9.2.1 atomic/gener_pseudo.f90 1.16.2.6 atomic/ld1_readin.f90 1.25.2.6 atomic/ld1inc.f90 1.13.2.3 | updated version of atomic_paw.f90 - a variable paw_rmatch_augfun is added allowing to choose the extent of BESSEL and GAUSS augmentation functions. - GAUSS is not properly a Gaussian but a related function with zero value an first derivative at the matching point. - augmentation functions are always written (and read) from file => all cases are treated in the same way in pw.x - the QVAN case has been disabled (should be easy to reinstore it, I just stopped looking at it) SdG |
2007-06-04 | |||
15:01 | giannozz |
TODO
1.86 Gamma/phcg.f90 1.16 Modules/bfgs_module.f90 1.60 PH/phonon.f90 1.51 PP/postproc.f90 1.27 PW/dynamics_module.f90 1.22 PW/pwscf.f90 1.42 clib/Makefile 1.13 clib/stack.c 1.1 | Workaround for mysterious crashes with intel compilers finally (maybe) found.
Apparently the reason is insufficient stack size, but it may not be sufficient
to use command "limits" o "ulimit", because the stack size seems to be reset
either by queueing systems or by the code itself. A C routine that removes
stack limits has been added and is called at the beginning of the run. Fixed format error in printout of parameters for Berendsen thermostat (Eduardo) |
2007-06-01 | |||
16:24 | dalcorso |
PH/phq_summary.f90
1.25 atomic_doc/INPUT_LD1 1.29 | Small changes. The phonon writes on output the functional used. INPUT_LD1 updated. |
2007-05-31 | |||
16:30 | dalcorso |
atomic/compute_chi.f90
1.10 | In compute_chi the series expansion of the potential is done only if its derivatives at the origin are sufficiently large. |
2007-05-30 | |||
14:26 | degironc |
atomic/compute_phi.f90
1.12.2.3 | added a test on norm of phi |
2007-05-22 | |||
13:36 | dalcorso |
atomic/compute_phius.f90
1.10 atomic/descreening.f90 1.12 | Clean-up. |
2007-05-21 | |||
15:01 | dalcorso |
atomic/ascheqps.f90
1.12 atomic/compute_chi.f90 1.9 atomic/compute_solution.f90 1.5 atomic/gener_pseudo.f90 1.23 | Clean-up. |
14:35 | dalcorso |
atomic/gener_pseudo.f90
1.22 atomic/ld1_readin.f90 1.34 atomic/ld1inc.f90 1.20 atomic/write_upf.f90 1.14 | Small modifications to the atomic code: When estimated the cut-offs are written on the pseudopotential file. The all-electron, norm conserving and us wavefunctions used for pseudopotential generation can be written on file. |
2007-05-15 | |||
09:18 | ceresoli |
GIPAW/g_tensor_crystal.f90
1.9 GIPAW/suscept_crystal.f90 1.14 | Small changes. (D.C.) |
2007-05-13 | |||
15:38 | dalcorso |
atomic/descreening.f90
1.11 atomic/ld1_writeout.f90 1.15 atomic/write_paw_recon.f90 1.7 | Small changes due to previous commit. Please check write_paw_recon, and the call to write_cpmd. |
2007-05-12 | |||
11:01 | dalcorso |
atomic/Makefile
1.37 atomic/ascheqps_drv.f90 1.1 atomic/chargeps.f90 1.5 atomic/compute_chi.f90 1.8 atomic/compute_chi_tm.f90 1.1 atomic/compute_phi.f90 1.16 atomic/compute_phi_tm.f90 1.1 atomic/compute_phius.f90 1.9 atomic/compute_potps.f90 1.1 atomic/descreening.f90 1.10 atomic/elsdps.f90 1.14 atomic/gener_pseudo.f90 1.21 atomic/ld1.f90 1.11 atomic/ld1_setup.f90 1.23 atomic/ld1inc.f90 1.19 atomic/normalize.f90 1.6 atomic/pseudovloc.f90 1.11 atomic/run_pseudo.f90 1.13 atomic/run_test.f90 1.16 atomic/set_psi_in.f90 1.1 atomic/start_potps.f90 1.6 atomic/write_resultsps.f90 1.11 | Clean up of the atomic code. Improved separation of pseudopotential generation and test. |
2007-05-11 | |||
18:00 | sbraccia |
Modules/bfgs_module.f90
1.59 | Cleanup of the bfgs module. Removed unused stuff reducing the usage of memory. All the arrays are allocated and deallocated in the bfgs routine. C.S. |
16:11 | giannozz |
PP/plotrho.f90
1.21 | Automatic allocation fro all arrays |
16:11 | giannozz |
PW/output_tau.f90
1.14 | Some compilers do not like format "X" alone for "1X" |
16:09 | giannozz |
iotk/src/iotk.f90
1.1 iotk/src/iotk_stream.f90 1.1 | ultimi... |
16:08 | giannozz |
iotk/src/iotk_dat+CHARACTER1_6.f90
1.1 iotk/src/iotk_dat+COMPLEX1_6.f90 1.1 iotk/src/iotk_dat+COMPLEX2_6.f90 1.1 iotk/src/iotk_dat+COMPLEX3_0.f90 1.1 iotk/src/iotk_dat+COMPLEX3_3.f90 1.1 iotk/src/iotk_dat+COMPLEX3_6.f90 1.1 iotk/src/iotk_dat+COMPLEX4_0.f90 1.1 iotk/src/iotk_dat+COMPLEX4_3.f90 1.1 iotk/src/iotk_dat+COMPLEX4_6.f90 1.1 iotk/src/iotk_dat+INTEGER1_6.f90 1.1 iotk/src/iotk_dat+INTEGER2_6.f90 1.1 iotk/src/iotk_dat+INTEGER3_0.f90 1.1 iotk/src/iotk_dat+INTEGER3_3.f90 1.1 iotk/src/iotk_dat+INTEGER3_6.f90 1.1 iotk/src/iotk_dat+INTEGER4_0.f90 1.1 iotk/src/iotk_dat+INTEGER4_3.f90 1.1 iotk/src/iotk_dat+INTEGER4_6.f90 1.1 iotk/src/iotk_dat+LOGICAL1_6.f90 1.1 iotk/src/iotk_dat+LOGICAL2_6.f90 1.1 iotk/src/iotk_dat+LOGICAL3_0.f90 1.1 iotk/src/iotk_dat+LOGICAL3_3.f90 1.1 iotk/src/iotk_dat+LOGICAL3_6.f90 1.1 iotk/src/iotk_dat+LOGICAL4_0.f90 1.1 iotk/src/iotk_dat+LOGICAL4_3.f90 1.1 iotk/src/iotk_dat+LOGICAL4_6.f90 1.1 iotk/src/iotk_dat+REAL1_6.f90 1.1 iotk/src/iotk_dat+REAL2_6.f90 1.1 iotk/src/iotk_dat+REAL3_0.f90 1.1 iotk/src/iotk_dat+REAL3_3.f90 1.1 iotk/src/iotk_dat+REAL3_6.f90 1.1 iotk/src/iotk_dat+REAL4_0.f90 1.1 iotk/src/iotk_dat+REAL4_3.f90 1.1 iotk/src/iotk_dat+REAL4_6.f90 1.1 | ..and more... |
16:07 | giannozz |
iotk/src/iotk_attr+COMPLEX1_6.f90
1.1 iotk/src/iotk_attr+COMPLEX2_6.f90 1.1 iotk/src/iotk_attr+COMPLEX3_0.f90 1.1 iotk/src/iotk_attr+COMPLEX3_3.f90 1.1 iotk/src/iotk_attr+COMPLEX3_6.f90 1.1 iotk/src/iotk_attr+COMPLEX4_0.f90 1.1 iotk/src/iotk_attr+COMPLEX4_3.f90 1.1 iotk/src/iotk_attr+COMPLEX4_6.f90 1.1 iotk/src/iotk_attr+INTEGER1_6.f90 1.1 iotk/src/iotk_attr+INTEGER2_6.f90 1.1 iotk/src/iotk_attr+INTEGER3_0.f90 1.1 iotk/src/iotk_attr+INTEGER3_3.f90 1.1 iotk/src/iotk_attr+INTEGER3_6.f90 1.1 iotk/src/iotk_attr+INTEGER4_0.f90 1.1 iotk/src/iotk_attr+INTEGER4_3.f90 1.1 iotk/src/iotk_attr+INTEGER4_6.f90 1.1 iotk/src/iotk_attr+LOGICAL1_6.f90 1.1 iotk/src/iotk_attr+LOGICAL2_6.f90 1.1 iotk/src/iotk_attr+LOGICAL3_0.f90 1.1 iotk/src/iotk_attr+LOGICAL3_3.f90 1.1 iotk/src/iotk_attr+LOGICAL3_6.f90 1.1 iotk/src/iotk_attr+LOGICAL4_0.f90 1.1 iotk/src/iotk_attr+LOGICAL4_3.f90 1.1 iotk/src/iotk_attr+LOGICAL4_6.f90 1.1 iotk/src/iotk_attr+REAL1_6.f90 1.1 iotk/src/iotk_attr+REAL2_6.f90 1.1 iotk/src/iotk_attr+REAL3_0.f90 1.1 iotk/src/iotk_attr+REAL3_3.f90 1.1 iotk/src/iotk_attr+REAL3_6.f90 1.1 iotk/src/iotk_attr+REAL4_0.f90 1.1 iotk/src/iotk_attr+REAL4_3.f90 1.1 iotk/src/iotk_attr+REAL4_6.f90 1.1 | Many more... |
16:04 | giannozz |
iotk/src/iotk_unit_list.f90
1.1 | One more... |
15:57 | ceresoli |
configure
1.152 configure.ac 1.134 install/configure 1.152 install/configure.ac 1.134 | Added includefftw="$try_iflags". It should be harmless. (D.C.) |
14:50 | giannozz |
iotk/src/iotk_tool.f90
1.1 | Yet Another Missing File in iotk |
06:28 | giannozz |
iotk/src/iotk_tool_interf.f90
1.1 | Yet another missing file |
2007-05-10 | |||
12:49 | ceresoli |
PW/divide_class.f90
1.9 | Fixed a small bug for the C_4h case. (D.C.) |
12:33 | seitsonen |
GIPAW/suscept_crystal.f90
1.13 | - Removed unused variable 'npool'
- Rationalised the lines with 'USE' apsi |
12:27 | seitsonen |
GIPAW/efg.f90
1.5 GIPAW/gipaw_main.f90 1.8 GIPAW/gipaw_module.f90 1.15 | Hyper-fine interactions implemented; seem to work for CN molecule. No
extrapolation towards the origin included yet. EFG not tested apsi |
07:04 | giannozz |
iotk/src/iotk_stream_interf.f90
1.1 | Missing file added |
2007-05-09 | |||
13:21 | giannozz |
iotk/.cvsignore
1.1 iotk/ABOUT 1.1 iotk/CHANGES 1.1 iotk/DOWNLOAD 1.1 iotk/Makefile 1.5 iotk/OPTIONS 1.3 iotk/README 1.3 iotk/TODO 1.3 iotk/configure 1.1 iotk/doc/.cvsignore 1.1 iotk/doc/binary_format.tex 1.1 iotk/doc/file_format.txt 1.1 iotk/doc/manpages 1.1 iotk/doc/manual.txt 1.3 iotk/include/iotk_auxmacros.h 1.4 iotk/include/iotk_auxmacros.spp 1.3 iotk/include/iotk_config.h 1.11 iotk/include/iotk_config.h.in 1.1 iotk/include/iotk_config.h.save 1.1 iotk/include/iotk_config.sh 1.2 iotk/include/iotk_include.sh 1.2 iotk/include/iotk_list.sh 1.1 iotk/include/iotk_mangen.sh 1.1 iotk/include/iotk_version.h 1.3 iotk/include/iotk_version.sh 1.3 iotk/src/.cvsignore 1.3 iotk/src/Makefile 1.10 iotk/src/example1.f90 1.2 iotk/src/example2.f90 1.2 iotk/src/example3.f90 1.2 iotk/src/example4.f90 1.2 iotk/src/iotk.spp 1.1 iotk/src/iotk_attr+CHARACTER1_0.f90 1.6 iotk/src/iotk_attr+COMPLEX1_0.f90 1.7 iotk/src/iotk_attr+COMPLEX1_3.f90 1.6 iotk/src/iotk_attr+COMPLEX2_0.f90 1.7 iotk/src/iotk_attr+COMPLEX2_3.f90 1.6 iotk/src/iotk_attr+INTEGER1_0.f90 1.6 iotk/src/iotk_attr+INTEGER1_3.f90 1.6 iotk/src/iotk_attr+INTEGER2_0.f90 1.6 iotk/src/iotk_attr+INTEGER2_3.f90 1.6 iotk/src/iotk_attr+LOGICAL1_0.f90 1.6 iotk/src/iotk_attr+LOGICAL1_3.f90 1.6 iotk/src/iotk_attr+LOGICAL2_0.f90 1.6 iotk/src/iotk_attr+LOGICAL2_3.f90 1.6 iotk/src/iotk_attr+REAL1_0.f90 1.6 iotk/src/iotk_attr+REAL1_3.f90 1.6 iotk/src/iotk_attr+REAL2_0.f90 1.6 iotk/src/iotk_attr+REAL2_3.f90 1.6 iotk/src/iotk_attr.f90 1.2 iotk/src/iotk_attr.spp 1.4 iotk/src/iotk_attr_interf.f90 1.2 iotk/src/iotk_attr_interf.spp 1.2 iotk/src/iotk_base.f90 1.5 iotk/src/iotk_base.spp 1.4 iotk/src/iotk_copy.f90 1.2 iotk/src/iotk_dat+CHARACTER1_0.f90 1.6 iotk/src/iotk_dat+CHARACTER1_3.f90 1.5 iotk/src/iotk_dat+COMPLEX1_0.f90 1.5 iotk/src/iotk_dat+COMPLEX1_3.f90 1.5 iotk/src/iotk_dat+COMPLEX2_0.f90 1.5 iotk/src/iotk_dat+COMPLEX2_3.f90 1.5 iotk/src/iotk_dat+INTEGER1_0.f90 1.5 iotk/src/iotk_dat+INTEGER1_3.f90 1.5 iotk/src/iotk_dat+INTEGER2_0.f90 1.5 iotk/src/iotk_dat+INTEGER2_3.f90 1.5 iotk/src/iotk_dat+LOGICAL1_0.f90 1.5 iotk/src/iotk_dat+LOGICAL1_3.f90 1.5 iotk/src/iotk_dat+LOGICAL2_0.f90 1.5 iotk/src/iotk_dat+LOGICAL2_3.f90 1.5 iotk/src/iotk_dat+REAL1_0.f90 1.5 iotk/src/iotk_dat+REAL1_3.f90 1.5 iotk/src/iotk_dat+REAL2_0.f90 1.5 iotk/src/iotk_dat+REAL2_3.f90 1.5 iotk/src/iotk_dat.f90 1.2 iotk/src/iotk_dat.spp 1.4 iotk/src/iotk_dat_interf.f90 1.3 iotk/src/iotk_dat_interf.spp 1.3 iotk/src/iotk_error.f90 1.2 iotk/src/iotk_error.spp 1.3 iotk/src/iotk_error_interf.f90 1.2 iotk/src/iotk_error_interf.spp 1.2 iotk/src/iotk_files.f90 1.3 iotk/src/iotk_files.spp 1.3 iotk/src/iotk_files_interf.f90 1.2 iotk/src/iotk_files_interf.spp 1.2 iotk/src/iotk_fmt.f90 1.3 iotk/src/iotk_fmt.spp 1.3 iotk/src/iotk_fmt_interf.f90 1.3 iotk/src/iotk_fmt_interf.spp 1.3 iotk/src/iotk_misc.f90 1.4 iotk/src/iotk_misc.spp 1.3 iotk/src/iotk_misc_interf.f90 1.3 iotk/src/iotk_misc_interf.spp 1.3 iotk/src/iotk_module.f90 1.3 iotk/src/iotk_module.spp 1.3 iotk/src/iotk_scan.f90 1.5 iotk/src/iotk_scan.spp 1.5 iotk/src/iotk_scan_interf.f90 1.2 iotk/src/iotk_scan_interf.spp 1.2 iotk/src/iotk_str.f90 1.4 iotk/src/iotk_str.spp 1.3 iotk/src/iotk_str_interf.f90 1.4 iotk/src/iotk_str_interf.spp 1.4 iotk/src/iotk_stream.spp 1.1 iotk/src/iotk_stream_interf.spp 1.1 iotk/src/iotk_tool.spp 1.1 iotk/src/iotk_tool_interf.spp 1.1 iotk/src/iotk_unit.f90 1.3 iotk/src/iotk_unit.spp 1.3 iotk/src/iotk_unit_interf.f90 1.2 iotk/src/iotk_unit_interf.spp 1.2 iotk/src/iotk_unit_list.spp 1.1 iotk/src/iotk_write.f90 1.3 iotk/src/iotk_write.spp 1.3 iotk/src/iotk_write_interf.f90 1.2 iotk/src/iotk_write_interf.spp 1.2 iotk/src/iotk_xtox.f90 1.2 iotk/src/iotk_xtox.spp 1.3 iotk/src/iotk_xtox_interf.f90 1.2 iotk/src/iotk_xtox_interf.spp 1.2 iotk/src/test.f90 1.3 iotk/src/test4.f90 1.2 iotk/src/test6.f90 1.2 iotk/src/test8.f90 1.1 iotk/src/test9.f90 1.1 iotk/tools/.cvsignore 1.1 iotk/tools/configure 1.1 iotk/tools/configure.ac 1.1 iotk/tools/export 1.2 iotk/tools/iotk 1.1 | iotk version updated to 1.1.0 |
2007-05-03 | |||
08:38 | giannozz |
flib/sph_bes.f90
1.16 | Spherical Bessel functions j_l(x) are evaluated using the analytical form for x > xseries, a series expansion for x < xseries. The original value of xseries, 0.01, was apparently too small and was causing loss of precision and trouble in pseudopotential generation. xseries is now increased to 0.05, close to what was used by the no longer existing routine "sph_besr". |
2007-05-02 | |||
15:31 | giannozz |
iotk/include/iotk_config.h
1.10 | Updated iotk_config by AF |
08:10 | dalcorso |
atomic/ld1_setup.f90
1.22 atomic/write_results.f90 1.16 | Small changes. Epseu is not written in the all-electron output. |
2007-04-28 | |||
14:28 | ceresoli |
Makefile
1.130 | Added gipaw target to the Makefile. (D.C.) |
14:21 | ceresoli |
GIPAW/g_tensor_crystal.f90
1.8 | Small changes to g-tensor. (D.C.) |
2007-04-27 | |||
15:46 | giannozz |
iotk/include/iotk_config.h
1.9 | All iotk workarounds enabled for unknown compilers (suggestion by AndreaF) |
14:06 | degironc |
PW/output_tau.f90
1.13 | atomic positions during relaxation are printed with exactly the same format (including if_pos values when constrained) as the one defined in the input file. stefano |
2007-04-26 | |||
13:27 | giannozz |
flib/ylmr2.f90
1.7 | Removed a reference to an external function (fact) that is not existent and not used in the modified Ylm routine - some compilers may complain |
09:43 | degironc |
flib/ylmr2.f90
1.6 | Modified numerical recursive algorithm to calculate spherical harmonics. As the previous one, it is based on the one given in Numerical Recipes but avoids the calculation of factorials that give overflow for lmax > 11. |
09:42 | cavazzon |
CPV/ensemble_dft.f90
1.18 | - as usual PGI does not catch all the syntax error!? |
09:24 | cavazzon |
CPV/cg_sub.f90
1.60 CPV/cglib.f90 1.29 CPV/cp_interfaces.f90 1.13 CPV/cp_restart.f90 1.83 CPV/cplib.f90 1.160 CPV/cpr.f90 1.174 CPV/ensemble_dft.f90 1.17 CPV/fromscra.f90 1.50 CPV/init_run.f90 1.44 CPV/inner_loop.f90 1.26 CPV/inner_loop_cold.f90 1.7 CPV/mainvar.f90 1.26 CPV/make.depend 1.30 CPV/ortho_base.f90 1.32 CPV/phasefactor.f90 1.14 CPV/restart_sub.f90 1.64 CPV/smcp.f90 1.69 CPV/wave.f90 1.27 | - changes for CP ensemble-dft parallelizatio - clean up in subroutine from_restart - more interfaces |
09:22 | cavazzon |
Modules/descriptors.f90
1.7 Modules/input_parameters.f90 1.148 Modules/mp.f90 1.27 Modules/ptoolkit.f90 1.38 Modules/xml_input.f90 1.2 | - changes for CP ensemble-dft parallelization of electronic states matrixes - minor changes |
2007-04-20 | |||
07:55 | mazzarel |
PW/Makefile
1.109.2.3 | Makefile updated |
2007-04-19 | |||
18:19 | mazzarel |
PW/Makefile
1.109.2.2 atomic/Makefile 1.25.2.1 | Makefiles updated |
18:18 | mazzarel |
Modules/pseudo_types.f90
1.10.2.4 Modules/readpseudo.f90 1.12.2.4 | smooth augmentation functions |
18:14 | mazzarel |
PW/upf_to_internal.f90
1.18.2.8 | smooth augmentation functions |
18:13 | mazzarel |
Doc/PAW_Regular_Grid.tex
1.1.2.4 | readme file updated |
18:11 | mazzarel |
atomic/atomic_paw.f90
1.5.2.7 | smooth augmentation functions |
18:10 | mazzarel |
PW/grid_paw_routines.f90
1.1.2.8 PW/grid_paw_variables.f90 1.1.2.10 PW/init_us_1.f90 1.31.2.1 | new smooth augmentation functions (R.M.) |
2007-04-12 | |||
16:28 | degironc |
PW/new_ns.f90
1.25 | check on symmetry of nsnew variable (LDA+U) has been corrected. |
12:26 | giannozz |
atomic/elsdps.f90
1.13 atomic/ld1inc.f90 1.18 atomic/write_resultsps.f90 1.10 | The 'Core only' contribution is no longer aded to the pseudopotential energy when the core correction is enabled, so that energies from pw and from ld1 are consistent |
2007-04-10 | |||
20:39 | giannozz |
configure
1.151 configure.ac 1.133 install/configure 1.151 install/configure.ac 1.133 CPV/make.depend 1.29 GIPAW/make.depend 1.8 Modules/make.depend 1.19 PP/make.depend 1.13 flib/Makefile 1.62 iotk/src/Makefile 1.9 upftools/Makefile 1.27 | Misc updates: configure (mac intel + ifort), make.depend, Makefiles |
20:36 | giannozz |
PW/upf_to_internal.f90
1.30 | Unused file deleted |
14:11 | sbraccia |
Modules/path_base.f90
1.68 PW/compute_scf.f90 1.57 | Added a few more comments and references. Fixed another little bug in the restart procedure. C.S. |
2007-04-07 | |||
04:59 | cococ |
Modules/read_namelists.f90
1.158 | Added ios check when reading the namelist press_ai. |
2007-04-06 | |||
15:23 | sbraccia |
PW/compute_scf.f90
1.56 PW/reset_k_points.f90 1.3 | Routine reset_k_points updated. C.S. |
2007-04-05 | |||
19:53 | sbraccia |
Doc/INPUT_PW
1.95 Modules/input_parameters.f90 1.147 Modules/path_base.f90 1.67 Modules/path_io_routines.f90 1.42 Modules/path_variables.f90 1.27 Modules/read_cards.f90 1.80 Modules/read_namelists.f90 1.157 PW/compute_scf.f90 1.55 PW/input.f90 1.211 | Yet another fix for restart procedure of NEB/SMD. Cleanup of unused variables. C.S. |
2007-04-04 | |||
16:03 | sbraccia |
PW/makov_payne.f90
1.2 Modules/constraints_module.f90 1.46 | cleanup. C.S. |
16:02 | sbraccia |
PW/compute_scf.f90
1.54 Modules/path_base.f90 1.66 Modules/path_io_routines.f90 1.41 | Fixed a bug in the restart procedure of NEB/SMD. C.S. |
13:26 | giannozz |
pwtools/dynmat.f90
1.29 | A crash with "end of file reached" error could occur in some cases if epsilon and Z* were absent |
11:28 | giannozz |
Doc/README
1.13 Doc/refman.tex 1.18 | refman.tex moved to wiki: http://www.quantum-espresso.org/wiki/index.php/Developer_Manual |
11:26 | giannozz |
examples/example19/reference/h2o-mol1.out
1.21 examples/example19/reference/h2o-mol2.out 1.22 examples/example19/reference/h2o-mol3.out 1.22 | Example updated |
11:24 | giannozz |
examples/example18/reference/sio2.cp.restart.out
1.8 examples/example18/reference/sio2.cp.start.out 1.10 examples/example18/reference/sio2.vc-cp.out 1.11 examples/example18/reference/sio2.vc-cp.restart.out 1.11 | Example 18 updated |
11:20 | giannozz |
examples/example16/reference/AlAs110+1.0eV.ps
1.5 examples/example16/reference/AlAs110-1.0eV.ps 1.5 examples/example16/reference/AlAs110.pp_stm+.out 1.13 examples/example16/reference/AlAs110.pp_stm-.out 1.13 examples/example16/reference/AlAs110re.nonscf.out 1.15 examples/example16/reference/AlAs110re.scf.out 1.16 | Example 16 updated |
09:00 | smogunov |
PWCOND/do_cond.f90
1.23 PWCOND/save_cond.f90 1.4 | A bug with memory allocation leading to the crash in some cases is fixed (A. Smogunov) |
2007-04-02 | |||
08:22 | ceresoli |
GIPAW/compute_u_kq.f90
1.10 examples/GIPAW_example/reference/c2h4.nmr.out 1.2 | Small change. (D.C.) |
2007-03-31 | |||
14:15 | ceresoli |
examples/GIPAW_example/README
1.1 examples/GIPAW_example/run_example 1.1 examples/GIPAW_example/pseudo/C.pz-tm-gipaw.upf 1.1 examples/GIPAW_example/pseudo/H.pz-tm-gipaw.upf 1.1 examples/GIPAW_example/pseudo/Si.pz-tm-gipaw.upf 1.1 examples/GIPAW_example/reference/c.nmr.out 1.1 examples/GIPAW_example/reference/c.scf.out 1.1 examples/GIPAW_example/reference/c2h4.nmr.out 1.1 examples/GIPAW_example/reference/c2h4.scf.out 1.1 examples/GIPAW_example/reference/ch4.nmr.out 1.1 examples/GIPAW_example/reference/ch4.scf.out 1.1 examples/GIPAW_example/reference/si.nmr.out 1.1 examples/GIPAW_example/reference/si.scf.out 1.1 | GIPAW example. (D.C.) |
14:03 | ceresoli |
PW/init_paw_1.f90
1.22 | Small bug fixed. (D.C.) |
12:47 | ceresoli |
GIPAW/compute_u_kq.f90
1.9 | Randomizing (i.e. "smerding") the wavefunctions makes GIPAW more robust in the diagonalization phase. (D.C.) |
12:46 | ceresoli |
Modules/read_upf.f90
1.10 PW/init_paw_1.f90 1.21 PW/paw.f90 1.17 | Small changes. (D.C.) |
2007-03-30 | |||
13:31 | cavazzon |
PW/pw_restart.f90
1.75 | - very subtle bug removed. An array was allocated only on root proc, therefore the code was working in serial, but in parallel, processors other than root were damping core. The difficulty was that the root was stopping at the next communication statement, so it seemed like a sort of communication error! Please pay attention when allocating array inside IF( ionode ) section. |
13:27 | ceresoli |
Doc/INPUT_GIPAW
1.2 GIPAW/compute_u_kq.f90 1.8 GIPAW/gipaw_module.f90 1.14 GIPAW/suscept_crystal.f90 1.12 | isolve (diagonalization method) now in input. (D.C.) |
09:57 | giannozz |
examples/daily_test
1.7 examples/example08/reference/ni.dos.out 1.15 examples/example08/reference/ni.pdos.out 1.13 examples/example08/reference/ni.scf.out 1.15 examples/example10/reference/BP.out 1.15 examples/example10/reference/chg.out 1.15 examples/example11/reference/O.out 1.17 examples/example11/reference/O_gamma.out 1.14 examples/example11/reference/al.out 1.16 examples/example13/reference/cu.band.out 1.18 examples/example13/reference/cu.cg.out 1.18 examples/example13/reference/cu.scf.out 1.17 examples/example13/reference/fe.angl.out 1.18 examples/example13/reference/fe.band.out 1.18 examples/example13/reference/fe.pen.out 1.19 examples/example13/reference/fe.scf.out 1.18 examples/example13/reference/fe.total.out 1.15 examples/example13/reference/ni.band.out 1.18 examples/example13/reference/ni.scf.out 1.18 examples/example13/reference/o2.relax.out 1.19 | Some more examples updated |
2007-03-29 | |||
09:59 | giannozz |
examples/example03/reference/al001.mm.out
1.19 examples/example03/reference/al001.rx.out 1.17 examples/example03/reference/co.rx.out 1.16 examples/example04/reference/si.md2.out 1.16 examples/example04/reference/si.md2_G3X.out 1.16 examples/example04/reference/si.md8.out 1.16 examples/example05/reference/si.band.out 1.15 examples/example05/reference/si.pp_rho.out 1.14 examples/example05/reference/si.scf.out 1.15 examples/example06/reference/alas.freq 1.14 examples/example06/reference/alas.ph.out 1.16 examples/example06/reference/alas.phdos 1.14 examples/example06/reference/alas.scf.out 1.17 examples/example06/reference/matdyn.modes 1.14 examples/example06/reference/q2r.out 1.10 | Examples 3,4,5,6 updateD |
09:25 | ceresoli |
GIPAW/compute_sigma.f90
1.7 GIPAW/gipaw_module.f90 1.13 GIPAW/suscept_crystal.f90 1.11 | Print total isotropic chemical shift. (D.C.) |
09:25 | ceresoli |
Modules/read_upf.f90
1.9 PW/init_paw_1.f90 1.20 PW/paw.f90 1.16 | Temporary debug statements, while reading GIPAW reconstruction. (D.C.) |
2007-03-28 | |||
17:45 | giannozz |
PP/dipole.f90
1.9 | Postprocessing code for dipole and Makov-Payne correction calculation uses the same pieces of code of PW |
11:57 | giannozz |
examples/example02/reference/c.phG.out
1.13 examples/example02/reference/c.scf.out 1.15 examples/example02/reference/ni.nscf.out 1.15 examples/example02/reference/ni.phX.out 1.14 examples/example02/reference/ni.scf.out 1.15 examples/example02/reference/si.nscfX.out 1.15 examples/example02/reference/si.nscfXsingle.out 1.15 examples/example02/reference/si.phG.out 1.13 examples/example02/reference/si.phX.out 1.13 examples/example02/reference/si.phXsingle.out 1.13 examples/example02/reference/si.scf.out 1.15 | Example updated |
11:50 | ceresoli |
GIPAW/g_tensor_crystal.f90
1.7 GIPAW/gipaw_main.f90 1.7 GIPAW/gipaw_module.f90 1.12 GIPAW/suscept_crystal.f90 1.10 | Some I/O fixes (nwordwfc). (D.C.) |
10:43 | cavazzon |
PW/pw_restart.f90
1.74 | - the XML tag STARTING_MAG was mandatory, that does not help codes interoperability. Routine changed so that if it is not present nothing is done about starting magnetization parameters, and the code does not stop |
2007-03-24 | |||
00:27 | umari |
PW/c_phase_field.f90
1.12 PW/h_epsi_her_set.f90 1.7 | Array previously allocated in stack now allocated dynamically P.U. |
2007-03-23 | |||
08:54 | giannozz |
upftools/.cvsignore
1.1 | [no log message] |
08:43 | giannozz |
examples/example01/reference/al.band.cg.out
1.16 examples/example01/reference/al.band.david.out 1.17 examples/example01/reference/al.scf.cg.out 1.15 examples/example01/reference/al.scf.david.out 1.15 examples/example01/reference/cu.band.cg.out 1.16 examples/example01/reference/cu.band.david.out 1.17 examples/example01/reference/cu.bands.out 1.5 examples/example01/reference/cu.scf.cg.out 1.14 examples/example01/reference/cu.scf.david.out 1.15 examples/example01/reference/ni.band.cg.out 1.16 examples/example01/reference/ni.band.david.out 1.17 examples/example01/reference/ni.scf.cg.out 1.14 examples/example01/reference/ni.scf.david.out 1.15 examples/example01/reference/si.band.cg.out 1.16 examples/example01/reference/si.band.david.out 1.17 examples/example01/reference/si.bands.out 1.4 examples/example01/reference/si.scf.cg.out 1.15 examples/example01/reference/si.scf.david.out 1.15 | Example 01 updated |
08:35 | giannozz |
examples/README
1.22 examples/daily_test 1.6 | Daily test updated, minor error in the documentation fixed |
08:33 | giannozz |
PP/projwfc.f90
1.63 | Minor format changes |
08:32 | giannozz |
PH/dynmatrix.f90
1.28 | The single-mode calculation should end with status 0, not 1, otherwise the automatic testing will fail |
2007-03-22 | |||
21:16 | umari |
PW/c_phase_field.f90
1.11 PW/h_epsi_her_set.f90 1.6 | Bug in Berry's phase electric field for non orthorombic cells
corrected P.U. |
2007-03-21 | |||
23:46 | umari |
CPV/cg.f90
1.17 CPV/cg_sub.f90 1.59 CPV/cglib.f90 1.28 CPV/ensemble_dft.f90 1.16 CPV/inner_loop.f90 1.25 CPV/inner_loop_cold.f90 1.6 CPV/input.f90 1.143 | Added new control options for conjugate gradient in cp and
for ensemble dft
In ensemble dft only for cold smearing P.U. |
23:45 | umari |
Doc/INPUT_CP
1.68 Modules/input_parameters.f90 1.146 Modules/read_namelists.f90 1.156 | Added new control options for conjugate gradient in cp and
for ensemble dft P.U. |
2007-03-20 | |||
10:24 | ceresoli |
Doc/INPUT_GIPAW
1.1 | Input file description for the GIPAW code. (D.C.) |
2007-03-19 | |||
19:17 | umari |
CPV/cg_sub.f90
1.58 CPV/cglib.f90 1.27 | Added new state by state preconditioning on G for
conjugate gradient in cp code and some do loop
replaced by blas call P.U. |
18:42 | umari |
PW/c_phase_field.f90
1.10 | Small change for avoiding phase problems while calculating Berry's phase polarization, P.U. |
18:21 | giannozz |
atomic/ld1_readin.f90
1.33 atomic/vxcgc.f90 1.7 | sic not correctly initialized to zero - mostly harmless but not good |
18:08 | giannozz |
atomic/Makefile
1.36 atomic/exc_t.f90 1.6 | The routine calculating the exchange-correlation energy could produce NaN's under some circumstances |
16:27 | mostofi |
examples/WAN90_example/README
1.2 | Added to README for WAN90_example: instructions for running pw2wannier90/wannier90 in "library" mode. |
16:18 | mostofi |
examples/WAN90_example/reference/diamond.lib.chk
1.2 examples/WAN90_example/reference/diamond.lib_um.dat 1.2 examples/WAN90_example/reference/diamond.sa.amn 1.2 examples/WAN90_example/reference/diamond.sa.chk 1.2 examples/WAN90_example/reference/diamond.sa.mmn 1.2 examples/WAN90_example/reference/diamond.sa_um.dat 1.2 | Removal of large, unnecessary output files from WAN90_example reference directory. |
16:08 | mostofi |
PP/pw2wannier90.f90
1.27 | Minor fix to pw2wannier90. |
14:38 | ceresoli |
makedeps.sh
1.33 install/makedeps.sh 1.33 | Removed GIPAW dependency on PH. (D.C.) |
13:48 | ceresoli |
GIPAW/compute_u_kq.f90
1.7 GIPAW/efg.f90 1.4 GIPAW/gipaw_module.f90 1.11 GIPAW/greenfunction.f90 1.6 GIPAW/make.depend 1.7 GIPAW/suscept_crystal.f90 1.9 GIPAW/test_sum_rule.f90 1.5 | Finally got GIPAW working again! Actually, by working I mean "running" without producing garbage. Tomorrow I will check whether numbers are coming out correct. (D.C.) |
13:16 | sbraccia |
examples/daily_test
1.5 examples/example07/run_example 1.6 examples/example09/run_example 1.10 examples/example12/run_example 1.7 examples/example14/run_example 1.4 examples/example15/run_example 1.7 examples/example17/run_example 1.14 examples/example21/run_example 1.9 examples/example25/run_example 1.4 examples/example26/run_example 1.5 examples/example28/run_example 1.11 examples/example30/run_example 1.6 examples/example32/run_example 1.5 | Typo corrected. C.S. |
09:38 | ceresoli |
GIPAW/Makefile
1.8 GIPAW/cg_psi.f90 1.1 GIPAW/cgsolve_all.f90 1.1 GIPAW/ch_psi_all.f90 1.4 GIPAW/ch_psi_all2.f90 1.3 GIPAW/h_psiq.f90 1.4 GIPAW/h_psiq2.f90 1.2 GIPAW/make.depend 1.6 | GIPAW should not depend on PH! I've just borrowed few routines. That was the origin of a lot of troubles. The routines in PH use the PHCOM module, which was vastly *uninitialized*! We should instead use the GIPAW_MODULE module. Please, do not tie us again with PHONON! (D.C.) |
09:32 | giannozz |
README.install
1.33 TODO 1.85 include/defs.h.README 1.19 install/Make.cray-xd1 1.2 Doc/users-guide.tex 1.77 | Documentation updated, some XD1-related info added |
09:14 | giannozz |
Modules/upf_to_internal.f90
1.1 PW/read_pseudo.f90 1.9 PW/readin.f90 1.27 | Added missing files after yesterday's commit (sorry) |
03:15 | sbraccia |
examples/daily_test
1.4 | The check of output consistency is done on low-verbosity examples only. For high verbosity examples, daily_test checks the exit status of the relative run_example script. C.S. |
02:55 | sbraccia |
examples/example01/run_example
1.6 examples/example02/run_example 1.5 examples/example03/run_example 1.8 examples/example04/run_example 1.4 examples/example05/run_example 1.5 examples/example06/run_example 1.6 examples/example07/run_example 1.5 examples/example08/run_example 1.7 examples/example09/run_example 1.9 examples/example10/run_example 1.4 examples/example11/run_example 1.4 examples/example12/run_example 1.6 examples/example13/run_example 1.11 examples/example14/run_example 1.3 examples/example15/run_example 1.6 examples/example16/run_example 1.6 examples/example17/run_example 1.13 examples/example18/run_example 1.4 examples/example19/run_example 1.7 examples/example20/run_example 1.5 examples/example21/run_example 1.8 examples/example22/run_example 1.11 examples/example23/run_example 1.5 examples/example24/run_example 1.2 examples/example25/run_example 1.3 examples/example26/run_example 1.4 examples/example27/run_example 1.5 examples/example28/run_example 1.10 examples/example29/run_example 1.5 examples/example30/run_example 1.5 examples/example31/run_example 1.4 examples/example32/run_example 1.4 examples/example33/run_example 1.2 examples/example34/run_example 1.2 | Added a check on the exit status of each job executed by the script using the function check_failure. |
02:40 | sbraccia |
examples/check_failure.sh
1.1 | Added function to test the exit status of a job. C.S. |
01:22 | umari |
CPV/cglib.f90
1.26 | [no log message] |
2007-03-18 | |||
19:24 | giannozz |
CPV/Makefile
1.106 CPV/make.depend 1.28 CPV/ortho_base.f90 1.31 CPV/read_pseudo.f90 1.59 D3/.cvsignore 1.2 D3/Makefile 1.123 D3/d3_init.f90 1.15 D3/d3_summary.f90 1.19 D3/make.depend 1.12 GIPAW/Makefile 1.7 GIPAW/compute_sigma.f90 1.6 GIPAW/make.depend 1.5 Gamma/.cvsignore 1.2 Gamma/Makefile 1.134 Modules/Makefile 1.80 Modules/atom.f90 1.4 Modules/make.depend 1.18 Modules/read_upf.f90 1.8 Modules/read_uspp.f90 1.10 Modules/uspp.f90 1.20 PH/Makefile 1.141 PH/make.depend 1.16 PH/phq_init.f90 1.26 PH/phq_summary.f90 1.24 PP/Makefile 1.162 PP/make.depend 1.12 PP/qexml.f90 1.6 PW/Makefile 1.163 PW/bp_calc_btq.f90 1.19 PW/init_vloc.f90 1.11 PW/make.depend 1.31 PW/paw.f90 1.15 PW/pwcom.f90 1.116 PW/read_ncpp.f90 1.25 PW/setup.f90 1.111 PW/stres_loc.f90 1.21 PW/summary.f90 1.50 PWCOND/.cvsignore 1.2 PWCOND/Makefile 1.99 VdW/Makefile 1.13 | Misc pseudopotential cleanup: upf_to_internal merged between CP and PW; PAW-related stuff extracted and put into the paw module; various checks moved to more appropriate places; initialization of obsolete variables lloc and lmax moved elsewhere; variable zp moved to uspp_param. All PP-reading subroutines (too many) read zp, not zv; zv is set later. Summary for pseudopotentials unified and purged of printout of obsolete/unused/unset variables. PW/readin.f90 renamed to something more suggestive of what it does (PW/read_pseudo.f90). Module PW/upf_to_internal.f90 moved to Modules/, routine upf2internal removed from CPV/read_pseudo.f90. Harmless error in berry phase + a few bad formats in GIPAW fixed. Dependencies and Makefiles updated. |
2007-03-15 | |||
15:43 | sbraccia |
examples/example17/run_example
1.12 examples/example28/run_example 1.9 | Added a check on the exit status of each job executed by the script. The test is interrupted if an error condition is encountered and the exit status of the script is set to 1. The exit status of the script can be used to verify whether somethig went wrong during the test. C.S. |
14:16 | sbraccia |
PW/compute_fes_grads.f90
1.43 | Fixed a problem introduced by recent changes to divide_et_impera. C.S. |
02:27 | sbraccia |
PW/c_bands.f90
1.78 PW/init_run.f90 1.23 PW/potinit.f90 1.40 PW/update_pot.f90 1.44 | Minor cleanup. C.S. |
02:25 | sbraccia |
PW/compute_scf.f90
1.53 | NEB and SMD were broken by recent changes to divide_et_impera. Fixed. C.S. |
2007-03-14 | |||
09:47 | giannozz |
CPV/.cvsignore
1.3 CPV/cp_restart.f90 1.82 Modules/xml_io_base.f90 1.54 PW/c_bands.f90 1.77 PW/close_files.f90 1.10 PW/input.f90 1.210 PW/non_scf.f90 1.9 PW/pw_restart.f90 1.73 PW/stop_run.f90 1.16 Doc/INPUT_PW 1.94 Doc/users-guide.tex 1.76 | 1) no need to write k+G vectors if wavefunctions are not collected 2) option disk_io='none' implemented (sort of) 3) no need to write Ef for each k-point 4) Documentation updated |
2007-03-13 | |||
23:32 | umari |
PW/c_phase_field.f90
1.9 PW/h_epsi_her_set.f90 1.5 | Added support for electric field in general not orthorombic cells P.U. |
2007-03-12 | |||
14:14 | sbraccia |
CPV/compute_fes_grads.f90
1.28 Modules/constraints_module.f90 1.45 PW/compute_fes_grads.f90 1.42 | Cleanup. Added a routine to remove the component of a generic vector orthogonal the the constrain hypersurface. C.S. |
14:10 | sbraccia |
PW/realus.f90
1.15 | Cleanup of debug statement. C.S. |
13:50 | sbraccia |
Modules/control_flags.f90
1.68 Modules/input_parameters.f90 1.145 Modules/read_namelists.f90 1.155 PW/Makefile 1.162 PW/electrons.f90 1.142 PW/input.f90 1.209 PW/makov_payne.f90 1.1 Doc/INPUT_PW 1.93 | Added keyword (assume_isolated) to enable the direct calculation of Makov-Payne correction to the total energy at the end of a self-consistency. An estimate of the vacuum level is also calculated so that eigenvalues can be properly aligned. C.S. |
2007-03-09 | |||
11:34 | cavazzon |
CPV/main.f90
1.53 | - bug fix, exit condition in FPMD/NEB calculation when conv_elec = .false. and ttexit = .true. |
2007-03-07 | |||
12:30 | giannozz |
Modules/path_io_routines.f90
1.40 | Possible restart problem in Neb due to insufficient format in restart file (Axel) |
2007-03-05 | |||
18:02 | cavazzon |
CPV/init_run.f90
1.43 CPV/ions.f90 1.30 CPV/print_out.f90 1.68 | - removed unused subs. - clean-ups - fix a bug in the computation of Center of Mass displacement |
17:59 | cavazzon |
Modules/ions_base.f90
1.46 | - removed unused subroutines - clean-ups |
10:38 | giannozz |
Modules/input_parameters.f90
1.144 Modules/read_namelists.f90 1.154 Modules/version.f90 1.13 PW/dynamics_module.f90 1.21 PW/input.f90 1.208 PW/make.depend 1.30 PW/vcsmd.f90 1.34 PW/vcsubs.f90 1.21 Doc/INPUT_PH 1.12 Doc/INPUT_PW 1.92 Doc/users-guide.tex 1.75 | Velocity rescaling cleanup. There are different keywords for different kinds of rescaling. The plain 'rescaling' is performed whenever the difference between the actual and target T exceeds a given value (tolp). This is the same for all cases: CP and PW, both fixed- and variable-cell MD. The previous rescalings of PW get different names: rescale-v, rescale-T, reduce-T (suggestions for better names are welcome). The usage of 'tolp' in variable-cell MD is changed and aligned to the definition used in fixed-cell MD and in CP. Documentation corrected and updated. Note that the 'langevin' thermostat mentioned in the code is still undocumented and maybe not implemented. |
10:16 | cavazzon |
CPV/Makefile
1.105 CPV/cg_sub.f90 1.57 CPV/chargedensity.f90 1.33 CPV/cp_fpmd.f90 1.45 CPV/cp_interfaces.f90 1.12 CPV/cplib.f90 1.159 CPV/cpr.f90 1.173 CPV/cpr_mod.f90 1.20 CPV/cprsub.f90 1.91 CPV/fromscra.f90 1.49 CPV/init.f90 1.37 CPV/init_run.f90 1.42 CPV/inner_loop.f90 1.24 CPV/inner_loop_cold.f90 1.5 CPV/ions.f90 1.29 CPV/main.f90 1.52 CPV/mainvar.f90 1.25 CPV/make.depend 1.27 CPV/move_electrons.f90 1.31 CPV/ortho.f90 1.34 CPV/ortho_base.f90 1.30 CPV/periodic.f90 1.8 CPV/potentials.f90 1.47 CPV/print_out.f90 1.67 CPV/restart_sub.f90 1.63 CPV/smcp.f90 1.68 CPV/stress.f90 1.31 | - unused subroutine removed - more interfaces - cp/fpmd "from_restart" merged - cp/fpmd "movecell" merged - clean-ups |
09:56 | cavazzon |
Modules/cell_base.f90
1.49 Modules/ions_base.f90 1.45 Modules/printout_base.f90 1.16 | - clean-up, unused subroutines removed, more comments and source readability |
09:49 | cavazzon |
examples/example19/run_example
1.6 | - clean-up, unused keyword removed |
09:31 | giannozz |
PH/bcast_ph_input.f90
1.24 PH/phcom.f90 1.31 PH/phq_readin.f90 1.52 | Unused variable 'filelph' removed |
2007-03-01 | |||
14:11 | giannozz |
PH/make.depend
1.15 PH/phonon.f90 1.50 | Option "lnscf=.true." ws not working |
11:35 | giannozz |
Modules/read_namelists.f90
1.153 | Misleading error message corrected |
09:54 | cavazzon |
CPV/cpr.f90
1.172 | - clean-up, removed a debug printing of ionic forces on unit 26 |
09:52 | cavazzon |
flib/transto.f90
1.8 | - more informative error message |
2007-02-28 | |||
18:26 | giannozz |
Modules/input_parameters.f90
1.143 Modules/read_namelists.f90 1.152 PW/dynamics_module.f90 1.20 PW/input.f90 1.207 | Added yet another velocity rescaling, following a recipes by Berendsen et al (see Eq. 7.59 of Allen-Tildesley): ion_temperature='berendsen' + yet another input parameter t_rise (in ps) Fixed (I think) another case of rescaling (delta T > 0) |
18:23 | cavazzon |
CPV/cplib.f90
1.158 | - again LDA+U |
17:54 | cavazzon |
CPV/cplib.f90
1.157 CPV/init.f90 1.36 CPV/init_run.f90 1.41 CPV/restart.f90 1.87 CPV/restart_sub.f90 1.62 | - fix for LDA+U contribution to the forces - clean-ups in init and restart |
17:08 | giannozz |
configure
1.150 install/configure 1.150 configure.ac 1.132 install/configure.ac 1.132 | Axel's suggested flags for ifort v.9 + mkl is now correctly implemented but temporarily disabled - apparently it doesn't work in some cases |
14:36 | cavazzon |
CPV/emptystates.f90
1.35 | - bug fix, the subroutine was not working if empty_states_nbnd > nbnd |
2007-02-27 | |||
16:57 | giannozz |
PW/pw_restart.f90
1.72 | Cleanup |
16:57 | giannozz |
configure
1.149 configure.ac 1.131 install/configure 1.149 install/configure.ac 1.131 | Second attempt to implement Axel's suggested flags for ifort v.9 + mkl |
16:55 | giannozz |
Modules/control_flags.f90
1.67 | It is safe to initialize io_level |
10:00 | cavazzon |
PP/epsilon.f90
1.10 | - bug fix, metal part |
2007-02-26 | |||
14:48 | cavazzon |
CPV/Makefile
1.104 CPV/cp_interfaces.f90 1.11 CPV/forces.f90 1.30 CPV/input.f90 1.142 CPV/ions.f90 1.28 CPV/ksstates.f90 1.31 CPV/main.f90 1.51 CPV/make.depend 1.26 CPV/restart.f90 1.86 CPV/runcp.f90 1.48 CPV/wf.f90 1.48 | - more merging: now there is only one dforce routine. - developing: some input parameters damped to file qe_input.xml |
14:42 | cavazzon |
PP/pw_export.f90
1.22 | - small clean-up |
14:41 | cavazzon |
Doc/INPUT_CP
1.67 Doc/INPUT_pw_export 1.1 | - pw_export input documented |
14:40 | cavazzon |
Modules/Makefile
1.79 Modules/input_parameters.f90 1.142 Modules/make.depend 1.17 Modules/xml_input.f90 1.1 | - new module that will be used to dump the input parameters and input layout to an XML file. This is useful for building interfaces (especially web-based) to QE |
2007-02-24 | |||
14:51 | dalcorso |
PH/find_mode_sym.f90
1.8 PH/phq_setup.f90 1.30 PP/sym_band.f90 1.11 PW/divide_class.f90 1.8 PW/pwcom.f90 1.115 PW/summary.f90 1.49 | If lgamma=.true., find_mode_sym writes a label to identify infrared (I), Raman (R) or infrared+Raman (I+R) active modes. |
2007-02-23 | |||
15:32 | ceresoli |
GIPAW/apply_vel.f90
1.5 GIPAW/ch_psi_all2.f90 1.2 GIPAW/compute_u_kq.f90 1.6 GIPAW/gipaw_module.f90 1.10 GIPAW/greenfunction.f90 1.5 GIPAW/make.depend 1.4 GIPAW/suscept_crystal.f90 1.8 GIPAW/test_sum_rule.f90 1.4 | Trying to stay up-to-date with the recent CVS changes. Gipaw compiles cleanly but doesn't not working at all! I give up: I'm going in vacation for the next few days. (D.C.) |
15:28 | ceresoli |
GIPAW/compute_u_kq.f90
1.5 | Removed! new version is totally different. (D.C.) |
11:42 | ceresoli |
GIPAW/gipaw_main.f90
1.6 GIPAW/greenfunction.f90 1.4 GIPAW/make.depend 1.3 | Small changes. Trying to stay in touch with the latest CVS developements. (D.C.) |
2007-02-22 | |||
15:22 | giannozz |
PW/input.f90
1.206 Doc/INPUT_CP 1.66 Doc/INPUT_PW 1.91 PW/openfil.f90 1.35 | Write to memory enabled (disk_io='low' or 'none') |
11:22 | giannozz |
Gamma/phcg.f90
1.15 Modules/control_flags.f90 1.66 PW/c_bands.f90 1.76 PW/electrons.f90 1.141 PW/input.f90 1.205 PW/make.depend 1.29 PW/mix_rho.f90 1.57 PW/non_scf.f90 1.8 PW/save_in_cbands.f90 1.8 PW/save_in_electrons.f90 1.8 PW/save_in_ions.f90 1.8 PW/wfcinit.f90 1.51 VdW/check_v_eff.f90 1.7 VdW/make.depend 1.7 VdW/print_clock_vdw.f90 1.2 VdW/solve_e.f90 1.5 | reduce_io (logical) replaced by io_level (integer) |
10:34 | giannozz |
PH/bcast_ph_input.f90
1.23 PH/make.depend 1.14 PH/phcom.f90 1.30 PH/phq_readin.f90 1.51 PH/solve_e.f90 1.52 PH/solve_e2.f90 1.18 PH/solve_e_fpol.f90 1.8 PH/solve_linter.f90 1.58 Modules/control_flags.f90 1.65 | PH: reduce_io moved into control_ph Updated control_flags module saved: CP will not compile otherwise |
08:45 | giannozz |
CPV/cg_sub.f90
1.56 CPV/cp_restart.f90 1.81 CPV/cplib_meta.f90 1.13 CPV/cpr.f90 1.171 CPV/inner_loop.f90 1.23 CPV/inner_loop_cold.f90 1.4 CPV/input.f90 1.141 CPV/restart.f90 1.85 CPV/smcp.f90 1.67 | reduce_io => tksw; unused variable tvlocw removed |
08:41 | ceresoli |
PP/Makefile
1.161 | efg removed from Makefile. (D.C.) |
08:08 | giannozz |
configure
1.148 configure.ac 1.130 install/configure 1.148 install/configure.ac 1.130 | oops, configure confusion ... |
05:14 | seitsonen |
PP/efg.f90
1.27 | Moved inside '../GIPAW' apsi |
2007-02-21 | |||
17:04 | seitsonen |
PW/upf_to_internal.f90
1.29 | One array not allocated properly apsi |
16:54 | seitsonen |
GIPAW/compute_sigma.f90
1.5 GIPAW/efg.f90 1.3 GIPAW/g_tensor_crystal.f90 1.6 GIPAW/gipaw_main.f90 1.5 GIPAW/gipaw_module.f90 1.9 GIPAW/init_paw_2_no_phase.f90 1.5 GIPAW/suscept_crystal.f90 1.7 Modules/pseudo_types.f90 1.13 Modules/read_upf.f90 1.7 PW/init_paw_1.f90 1.19 PW/init_paw_2.f90 1.12 PW/paw.f90 1.14 PW/upf_to_internal.f90 1.28 | Changed the data types in the PAW reconstruction; now there is one major
data type for a species and an array to store this data for all species.
Seems to compile and run 'pw.x' correctly, some other problem in GIPAW/NMR...? apsi |
14:44 | ceresoli |
GIPAW/Makefile
1.6 GIPAW/ch_psi_all.f90 1.3 GIPAW/ch_psi_all2.f90 1.1 GIPAW/h_psiq.f90 1.3 GIPAW/h_psiq2.f90 1.1 | Keep same ordering of G-vectors both at k and k+q. (D.C.) |
14:42 | ceresoli |
PW/exx.f90
1.25 | io_files repeated in ONLY list (D.C.) |
13:01 | giannozz |
PW/Makefile
1.161 PW/bp_c_phase.f90 1.38 PW/buffers.f90 1.1 PW/c_bands.f90 1.75 PW/c_phase_field.f90 1.8 PW/close_files.f90 1.9 PW/dndepsilon.f90 1.24 PW/electrons.f90 1.140 PW/exx.f90 1.24 PW/force_hub.f90 1.25 PW/force_us.f90 1.21 PW/h_epsi_her_set.f90 1.4 PW/make.depend 1.28 PW/new_ns.f90 1.24 PW/non_scf.f90 1.7 PW/openfil.f90 1.34 PW/pw_restart.f90 1.71 PW/read_file.f90 1.50 PW/stop_run.f90 1.15 PW/stres_knl.f90 1.17 PW/sum_band.f90 1.52 PW/update_pot.f90 1.43 PW/wfcinit.f90 1.50 | Added possibility (not yet activated) of keeping wavefunctions in memory.
File buffers.f90 contains replacements - with different names and syntax -
for diropn (open_buffer) and davcio (get_buffer, save_buffer). If you have
better names, please go ahead. Works for a single buffer right now. Pitfalls: nwordwfc is now defined as the number of complex words, no longer of real words, but only in PW/, so mixing routines from PW with routines from other codes may run into trouble (although I didn't see any side effect). Restart may no longer work in some specific cases. |
12:44 | giannozz |
Makefile
1.129 TODO 1.84 configure 1.147 configure.ac 1.129 install/configure 1.147 install/configure.ac 1.129 | Compilation of VIB removed from Makefile. TODO updated. configure updated following Axel's suggestion on semi-static linking |
10:51 | ceresoli |
PW/electrons.f90
1.139 | Removed the temporary hack to run with unequal number of k-point per pool. Tested with MPICH. (D.C.) |
09:15 | ceresoli |
clib/memstat.c
1.18 | Better(?) memory statistics. Unfortunately every libc fills in different struct mallinfo fields. Tested in Linux and AIX. (D.C.) |
2007-02-19 | |||
15:48 | giannozz |
PW/c_bands.f90
1.74 | Re-added check on exit condition in a safe case |
15:15 | giannozz |
PW/c_bands.f90
1.73 PW/pw_restart.f90 1.70 | Yet another problem with phonon + pools + lsda + wf_collect solved (maybe).
The solution is not especially satisfactory but it seems to work. Calls to "check_stop_now" removed from c_bands. They are likely to interfere with neb in a scf calculation; with phonons in a nscf calculation; it is very unlikely that they will be useful in a band structure calculation. |
11:16 | giannozz |
PW/c_bands.f90
1.72 PW/data_structure.f90 1.26 PW/make.depend 1.27 PW/read_file.f90 1.49 | More phonon-with-pool problems |
09:21 | dalcorso |
Modules/control_flags.f90
1.64 Modules/input_parameters.f90 1.141 Modules/read_namelists.f90 1.151 Modules/xml_io_base.f90 1.53 PW/input.f90 1.204 PW/pw_restart.f90 1.69 | Introduced a new input variable lkpoint_dir. If .false. it does not open a new directory for each k point. |
2007-02-18 | |||
16:39 | giannozz |
PW/c_bands.f90
1.71 PW/read_file.f90 1.48 | Incorrect phonons with pools and lsda fixed |
16:37 | giannozz |
PH/phonon.f90
1.49 | Phonon dispersions were no longer working after last change to pools |
2007-02-16 | |||
14:57 | giannozz |
PW/c_bands.f90
1.70 PW/cegterg.f90 1.34 PW/electrons.f90 1.138 | Printout of allocated memory added, warning message about non converged eigenvalues made less dramatic |
13:42 | giannozz |
PW/allocate_fft.f90
1.15 PW/clean_pw.f90 1.38 PW/electrons.f90 1.137 PW/h_epsi_her_apply.f90 1.3 PW/h_epsi_her_set.f90 1.3 PW/pwcom.f90 1.114 | Two meta-gga variables were not deallocated at the end of the run (clean_pw). This was causing "already already deallocated" errors. A third variable was not used at all and has been removed. |
2007-02-15 | |||
16:11 | giannozz |
PW/set_kup_and_kdw.f90
1.9 | Updated after last change (nks => nkstot) |
15:05 | giannozz |
PW/divide_et_impera.f90
1.17 PW/exx.f90 1.23 PW/h_psi_meta.f90 1.2 PW/input.f90 1.203 PW/make.depend 1.26 PW/read_file.f90 1.47 PW/setup.f90 1.110 | Pool/k-points minor cleanup:
"nkstot" is always the total number of k-points, summed on all pools;
"nks" is defined only after pools are initialized and is the number of
k-points on the current pool. Previously there was some confusion due
to the redefinition of nks. It seems to work with no side effects, but
- it is untested for EXX
- the X phonon in Ni (example 2) does not work, but it doesn't seem
to be related with this change The commented lines in h_psi_meta made compilation fail on sp5. How this was happening I don't know: it must be related to the pre-processing of CMPLX (see include/f_defs,h). Maybe we should get rid of it. In the meantime I removed the offending lines. |
11:53 | giannozz |
Modules/Makefile
1.78 Modules/input_parameters.f90 1.140 Modules/make.depend 1.16 | Dependencies + minor things updated |
11:51 | giannozz |
PH/Makefile
1.140 PP/Makefile 1.160 PWCOND/Makefile 1.98 D3/Makefile 1.122 Gamma/Makefile 1.133 VdW/Makefile 1.12 | Makefile updated |
11:46 | giannozz |
GIPAW/Makefile
1.5 GIPAW/compute_sigma.f90 1.4 | Syntax used in a few places to split lines was not accepted by all compilers. Makefile updated |
2007-02-14 | |||
17:02 | giannozz |
PP/Makefile
1.159 PP/make.depend 1.11 PP/openfil_pp.f90 1.10 PP/pw2wannier90.f90 1.26 | Incorrect call fixed (courtesy of Javad) Makefile and dependencies updated |
13:38 | dalcorso |
PW/c_bands.f90
1.69 | Bug fix: problems with different number of k points on different pools. |
08:51 | degironc |
CPV/Makefile
1.103 CPV/metaxc.f90 1.6 examples/example27/run_example 1.4 | elimination from CPV/metaxc.f90 of code non-specific parts that have been moved to Modules/metagga.f90 stefano |
08:40 | degironc |
Modules/metagga.f90
1.4 | missing file in the last commit. sorry. stefano |
2007-02-13 | |||
21:39 | degironc |
Modules/Makefile
1.77 PW/Makefile 1.160 PW/allocate_fft.f90 1.14 PW/clean_pw.f90 1.37 PW/electrons.f90 1.136 PW/h_psi.f90 1.25 PW/h_psi_meta.f90 1.1 PW/mix_rho.f90 1.56 PW/print_clock_pw.f90 1.24 PW/pwcom.f90 1.113 PW/read_ncpp.f90 1.24 PW/setup.f90 1.109 PW/stress.f90 1.16 PW/sum_band.f90 1.51 PW/upf_to_internal.f90 1.27 PW/v_of_rho.f90 1.30 examples/example27/run_example 1.3 examples/example27/reference/c4h6.cp.metaGGA.out 1.9 examples/example27/reference/c4h6.pw.metaGGA.out 1.1 | The Meta-GGA available on cp.x has been ported to pw.x: scf and forces, while stress must still be done. So far, NC PP only. SdG + Koichiro Umemoto |
15:38 | giannozz |
TODO
1.83 configure 1.146 configure.ac 1.128 install/configure 1.146 install/configure.ac 1.128 | Minor configure updates for nec |
15:37 | giannozz |
Doc/users-guide.tex
1.74 | Documentation updated |
10:42 | dalcorso |
PH/psidspsi.f90
1.11 PH/zstar_eu_us.f90 1.14 | [no log message] |
2007-02-09 | |||
12:42 | giannozz |
configure
1.145 configure.ac 1.127 make.sys.in 1.36 makedeps.sh 1.32 install/configure 1.145 install/configure.ac 1.127 install/make.sys.in 1.36 install/makedeps.sh 1.32 | There isn't a strong reason to try a different compiler for F77 and F90. In at least some cases (eg F90=g95), this may create problems. |
09:23 | cavazzon |
PP/epsilon.f90
1.9 | - bug fix in metal part |
2007-02-08 | |||
16:35 | giannozz |
PH/elphon.f90
1.30 PH/make.depend 1.13 | gaussian broadening range used in el-ph calculation reduced by a factor of 2: it was too big. Dependencies updated. |
16:10 | dalcorso |
examples/README
1.21 examples/example22/README 1.4 | Documentation update. |
14:19 | dalcorso |
examples/example22/run_example
1.10 examples/example22/reference/pt.nscf_ph.out 1.1 examples/example22/reference/pt.ph.out 1.1 examples/example22/reference/pt.phX.out 1.1 examples/example22/reference/pt.scf_ph.out 1.1 | Added an example of phonon calculation with spin-orbit. |
13:57 | dalcorso |
D3/d3matrix.f90
1.10 D3/solve_linter_d3.f90 1.15 GIPAW/greenfunction.f90 1.3 PH/dvpsi_e.f90 1.25 PH/elphon.f90 1.29 PH/pcgreen.f90 1.5 PH/solve_e.f90 1.51 PH/solve_e2.f90 1.17 VdW/dvpsi_e.f90 1.4 | Compatibility with the previous changes. Please note: cgsolve_all has a new argument. It is last one and should be set to 1 in the standard case. star_q has two new arguments. The last two are logical and should be set to .false. in the standard case. If you use these two routines and I have not found your routine, please update. |
13:45 | dalcorso |
Modules/functionals.f90
1.24 | Phonon in the noncollinear spin-orbit case. A missing routine. (All this is very experimental). |
13:40 | dalcorso |
PH/adddvscf.f90
1.10 PH/addusdynmat.f90 1.12 PH/ch_psi_all.f90 1.9 PH/compute_alphasum.f90 1.12 PH/compute_becalp.f90 1.9 PH/compute_becsum.f90 1.12 PH/compute_drhous.f90 1.15 PH/compute_nldyn.f90 1.11 PH/drho.f90 1.16 PH/drhodv.f90 1.13 PH/drhodvnl.f90 1.12 PH/dvanqq.f90 1.20 PH/dvqpsi_us.f90 1.14 PH/dvqpsi_us_only.f90 1.10 PH/dynmat_us.f90 1.18 PH/ef_shift.f90 1.15 PH/h_psiq.f90 1.9 PH/localdos.f90 1.19 PH/solve_linter.f90 1.57 PH/star_q.f90 1.16 | Phonon in the noncollinear and spin-orbit case. Routines with more complex changes. |
13:17 | dalcorso |
PH/Makefile
1.139 PH/addusdbec_nc.f90 1.1 PH/compute_drhous_nc.f90 1.1 PH/incdrhoscf_nc.f90 1.1 PH/incdrhous_nc.f90 1.1 PH/psym_dmag.f90 1.1 PH/set_int12_nc.f90 1.1 PH/sym_dmag.f90 1.1 PH/transform_alphasum_nc.f90 1.1 PH/transform_alphasum_so.f90 1.1 PH/transform_dbecsum_nc.f90 1.1 PH/transform_dbecsum_so.f90 1.1 PH/transform_int_nc.f90 1.1 PH/transform_int_so.f90 1.1 | Phonon in the noncollinear and spin-orbit case. New routines. |
13:07 | dalcorso |
PH/addnlcc.f90
1.13 PH/addusddens.f90 1.16 PH/allocate_phq.f90 1.16 PH/cg_psi.f90 1.7 PH/cgsolve_all.f90 1.13 PH/deallocate_phq.f90 1.4 PH/drhodvloc.f90 1.10 PH/drhodvus.f90 1.12 PH/dv_of_drho.f90 1.12 PH/dynmatcc.f90 1.11 PH/dynmatrix.f90 1.27 PH/find_mode_sym.f90 1.7 PH/newdq.f90 1.15 PH/openfilq.f90 1.25 PH/phcom.f90 1.29 PH/phonon.f90 1.48 PH/phq_init.f90 1.25 PH/phq_readin.f90 1.50 PH/phq_setup.f90 1.29 PH/phq_summary.f90 1.23 PH/symdvscf.f90 1.10 | Phonon in the noncollinear and spin-orbit case. Routines with small changes. |
12:47 | dalcorso |
Modules/xml_io_base.f90
1.52 PW/Makefile 1.159 PW/input.f90 1.202 PW/pw_restart.f90 1.68 PW/setup.f90 1.108 PW/sgama.f90 1.16 PW/sum_band.f90 1.50 PW/transform_becsum_nc.f90 1.1 PW/transform_becsum_so.f90 1.1 | Phonon in the noncollinear and spin-orbit case. Changes in PW. angle1, angle2 and starting_magnetization are saved in the punch file. The transformation of angle1 and angle2 to radiants is done in input.f90. Clean_up of sum_band. |
11:59 | giannozz |
PW/c_bands.f90
1.68 PW/diropn.f90 1.14 PW/h_epsi_her_apply.f90 1.2 PW/h_epsi_her_set.f90 1.2 PW/non_scf.f90 1.6 PW/wfcinit.f90 1.49 | I/O reduction for non-scf and electric-field calculations. I am not especially happy with the way it is achieved but couldn't find anything better. |
11:08 | giannozz |
PW/input.f90
1.201 Doc/INPUT_PW 1.90 Modules/cell_base.f90 1.48 | In the triclinic case (ibrav=1) the translation from traditional cell parameters a, b, c, cosab, cosac, cosbc, to celldm was not correct. Documentation updated. Courtesy of Marco Fornari. |
10:58 | giannozz |
examples/example19/reference/h2o-mol1.out
1.20 examples/example19/reference/h2o-mol2.out 1.21 examples/example19/reference/h2o-mol3.out 1.21 | example 19 updated |
10:56 | giannozz |
examples/example18/reference/sio2.cp.restart.out
1.7 examples/example18/reference/sio2.cp.start.out 1.9 examples/example18/reference/sio2.vc-cp.out 1.10 examples/example18/reference/sio2.vc-cp.restart.out 1.10 | Example 18 updated |
10:54 | giannozz |
examples/example13/reference/cu.band.out
1.17 examples/example13/reference/cu.cg.out 1.17 examples/example13/reference/cu.scf.out 1.16 examples/example13/reference/fe.angl.out 1.17 examples/example13/reference/fe.band.out 1.17 examples/example13/reference/fe.pen.out 1.18 examples/example13/reference/fe.scf.out 1.17 examples/example13/reference/fe.total.out 1.14 examples/example13/reference/ni.band.out 1.17 examples/example13/reference/ni.scf.out 1.17 examples/example13/reference/o2.relax.out 1.18 | example 13 updated |
10:52 | giannozz |
examples/example01/reference/cu.bands.out
1.4 | Example 01 (partially) updated |
2007-02-07 | |||
14:26 | degironc |
Doc/INPUT_PW
1.89 | description of delta_t variable updated according to suggestion by Eduardo Ariel Menendez |
14:19 | giannozz |
examples/example06/reference/alas.freq
1.13 examples/example06/reference/alas.ph.out 1.15 examples/example06/reference/alas.phdos 1.13 examples/example06/reference/alas.scf.out 1.16 examples/example06/reference/matdyn.modes 1.13 | Example updated |
13:51 | giannozz |
examples/example31/README
1.2 examples/example31/run_example 1.3 examples/example31/reference/si.scf.efield.out 1.6 examples/example31/reference/si.scf.efield2.out 1.6 examples/example31/reference/si.scf.out 1.6 | Example for electric field updated - it wasn't done in the proper way ("restart='restart'" is only for restarting an interrupted calculation). PU please check |
09:35 | dalcorso |
PW/summary.f90
1.48 | Write a more clear message in the noncollinear case. |
2007-02-06 | |||
22:18 | giannozz |
PW/c_bands.f90
1.67 | Oops, array not deallocated |
15:46 | dalcorso |
PH/incdrhoscf.f90
1.14 PH/solve_e.f90 1.50 PH/solve_e_fpol.f90 1.7 PH/solve_linter.f90 1.56 PH/zstar_eu_us.f90 1.13 | In the routine incdrhoscf the variable mode is not used. |
2007-02-05 | |||
19:34 | kkudin |
pwtools/dynmat.f90
1.28 | Add 4 digits to the Raman intensities output. By the way, why is dynmat taking so much cpu time? - Kostya |
17:01 | cavazzon |
PP/epsilon.f90
1.8 | - new parallel version of epsilon |
16:40 | cavazzon |
CPV/cpr.f90
1.170 CPV/emptystates.f90 1.34 | - bug fix in empty states subroutine |
16:38 | cavazzon |
Modules/read_cards.f90
1.79 | - do not read and initialize k_points module in CP |
15:57 | giannozz |
Doc/INPUT_CP
1.65 Doc/INPUT_PW 1.88 Doc/users-guide.tex 1.73 | Documentation updated |
15:13 | giannozz |
CPV/input.f90
1.140 | The option to write charge density to data file is only "saverho", no longer "disk_io='high'" |
12:42 | giannozz |
CPV/make.depend
1.25 CPV/read_pseudo.f90 1.58 CPV/vanderwaals.f90 1.9 | Another SX=>sx; misspell; dependencies updated |
12:31 | umari |
CPV/cg_sub.f90
1.55 CPV/inner_loop_cold.f90 1.3 | Minor changes for cold smearing in cp P.U. |
2007-02-03 | |||
15:10 | dalcorso |
PH/tra_write_matrix.f90
1.8 | Tra_write_matrix (used only for debug) now symmetrizes the matrix before writing it. |
14:59 | dalcorso |
PW/sgama.f90
1.15 | The symmetry of the magnetization is not checked if domag=.false.. |
2007-02-02 | |||
17:56 | giannozz |
TODO
1.82 configure 1.144 install/configure 1.144 configure.ac 1.126 makedeps.sh 1.31 install/configure.ac 1.126 install/makedeps.sh 1.31 | Configure updated for Nec "makedeps.sh directory" works if there is "/" at the end of directory name |
17:53 | giannozz |
clib/c_mkdir.c
1.11 | Added function "c_rename" to rename a file - not sure how portable it is and whether it is really useful |
16:14 | giannozz |
pwtools/Makefile
1.66 pwtools/matdyn.f90 1.38 | Correct (i.e. usual) definition of alpha^2f(omega) (Malgorzata) |
14:29 | giannozz |
PW/c_bands.f90
1.66 PW/electrons.f90 1.135 PW/non_scf.f90 1.5 | Some more cleaning |
13:55 | giannozz |
VdW/Makefile
1.11 VdW/cegterg.f90 1.3 VdW/check_v_eff.f90 1.6 | Oops, forgot to change the call to g_psi |
2007-02-01 | |||
20:03 | sbraccia |
PW/setup.f90
1.107 PW/update_pot.f90 1.42 | Initialization of alpha0 and beta0 moved from setup to update_pot. C.S. |
16:47 | sbraccia |
PW/compute_scf.f90
1.52 | Removed unnecessary call to find_alpha_and_beta. C.S. |
16:46 | sbraccia |
PW/wfcinit.f90
1.48 | Clock was not properly stopped. C.S. |
16:33 | ceresoli |
PW/electrons.f90
1.134 | Temporary hack, for running with any number of pools and k-points. (D.C.) |
14:41 | ceresoli |
GIPAW/compute_u_kq.f90
1.4 GIPAW/make.depend 1.2 | Dependency to diis_base updated. (D.C.) |
09:00 | giannozz |
PW/input.f90
1.200 PW/make.depend 1.25 PW/print_clock_pw.f90 1.23 PW/update_pot.f90 1.41 | Interpolation of rho and wfc was silently resetting to 'none' if the keyword was not exactly what was supposed to be. Unfortunately example 4 was using 'second-order' instead of 'second_order'. To prevent further problems, both, plus 'second order', and the like for first order of course, are allowed The final CPU report was not reporting about time taken in extrapolation. Dependencies updated |
2007-01-31 | |||
17:09 | dalcorso |
PH/Makefile
1.138 PH/phonon.f90 1.47 PH/xk_wk_collect.f90 1.1 | Bug fix: ph.x was not working with pools and ldisp=.true.. |
16:18 | giannozz |
CPV/.cvsignore
1.2 CPV/Makefile 1.102 CPV/potentials.f90 1.46 CPV/vanderwaals.f90 1.8 | Nec doesn't like variables containing "SX": converted to lowercase. Misc updates |
15:53 | giannozz |
PH/.cvsignore
1.2 PH/Makefile 1.137 PH/make.depend 1.12 PH/phonon.f90 1.46 | No need to recalculate once again the charge density + misc updates |
15:51 | giannozz |
PW/Makefile
1.158 PW/c_bands.f90 1.65 PW/g2_kin.f90 1.1 PW/setup.f90 1.106 PW/wfcinit.f90 1.47 | calculation of kinetic energy extracted and done in a separate routine; some restructuring here and there; uninitialized variable (PGI only) fixed |
2007-01-30 | |||
17:04 | cavazzon |
PW/input.f90
1.199 | - PGI compiler (6.0-1 64-bit) has a bug thet makes the code crash on expressions like: wmass = SUM( amass(ityp(:)) ) workaround implemented |
17:01 | giannozz |
PW/Makefile
1.157 PW/electrons.f90 1.133 PW/non_scf.f90 1.4 PW/print_ks_energies.f90 1.1 | Printout of Kohn-Sham eigenvalues for both the scf and the non-scf case extracted and called as a separate routine. There should be no changes in the output. This is just a cosmetic step to 1) reduce the size of some routines performing (too) many tasks, and 2) to avoid having two pieces of code doing basically the same task. More to come. |
16:59 | cavazzon |
PW/wfcinit.f90
1.46 | - erf was not defined (PGI complains about that) |
10:38 | giannozz |
CPV/cplib.f90
1.156 CPV/inner_loop_cold.f90 1.2 CPV/make.depend 1.24 GIPAW/apply_vel.f90 1.4 GIPAW/g_tensor_crystal.f90 1.5 GIPAW/make.depend 1.1 GIPAW/suscept_crystal.f90 1.6 GIPAW/test_sum_rule.f90 1.3 pwtools/ev.f90 1.5 pwtools/rigid.f90 1.20 | Axel's patch for single-precision constants (please do not add more!) GIPAW/make.depend added to CVS, like all others - should be updated when dependencies change using "./makedeps.sh GIPAW" from the root directory of QE |
10:28 | giannozz |
PW/Makefile
1.156 PW/c_bands.f90 1.64 PW/cgramg1.f90 1.16 PW/electrons.f90 1.132 PW/init_paw_1.f90 1.18 PW/make.depend 1.24 PW/vcsmd.f90 1.33 | cgramg1, used in DIIS, had been erroneously removed. Some loaders were complaining about its absence, even if it was not actually needed. Re-added for consistence, but diis modules are no longer compiled nor loaded at all. Axel: fix more single-precision constants Variable-cell dynamics now stops when the maximum number of steps (nstep) is exceeded |
2007-01-29 | |||
11:36 | giannozz |
PW/weights.f90
1.1 | Oops, this was missing |
10:40 | giannozz |
PW/Makefile
1.155 PW/electrons.f90 1.131 PW/make.depend 1.23 PW/non_scf.f90 1.3 PW/punch.f90 1.41 PW/sum_band.f90 1.49 | Calculation of weights and Fermi energies is extracted from sum_band and performed by a separate subroutine (weights). More uniform behaviour of scf and non-scf case; some unneeded calls (ppolreduce, sum_band) removed. Subroutine punch minimized (should be removed) |
2007-01-26 | |||
10:58 | umari |
CPV/Makefile
1.101 CPV/cg_sub.f90 1.54 CPV/ensemble_dft.f90 1.15 CPV/init_run.f90 1.40 CPV/inner_loop_cold.f90 1.1 | Added new file inner_loop_cold containing routines for
cold-smearing treatment of metallic systems in cp
with conjugate gradient P.U. |
2007-01-25 | |||
14:18 | ceresoli |
GIPAW/gipaw_module.f90
1.8 | Forgot to broadcast spline_ps. (D.C.) |
13:09 | dalcorso |
PW/summary.f90
1.47 | Bug fix: with iverbosity=.high. the point group was not printed in some case. |
11:41 | ceresoli |
Modules/input_parameters.f90
1.139 Modules/read_namelists.f90 1.150 PW/allocate_nlpot.f90 1.35 PW/clean_pw.f90 1.36 PW/gen_us_dj.f90 1.22 PW/gen_us_dy.f90 1.19 PW/init_paw_1.f90 1.17 PW/init_paw_2.f90 1.11 PW/init_us_1.f90 1.39 PW/init_us_2.f90 1.16 PW/input.f90 1.198 PW/paw.f90 1.13 PW/pwcom.f90 1.112 GIPAW/gipaw_module.f90 1.7 GIPAW/init_paw_2_no_phase.f90 1.4 GIPAW/init_us_2_no_phase.f90 1.4 | Splines are disabled by default, but now they are compiled in. Set spline_ps = .true. in the &system namelist. (D.C.) |
10:58 | ceresoli |
GIPAW/.cvsignore
1.1 | Added .cvsignore (D.C.) |
10:46 | ceresoli |
PW/gen_us_dj.f90
1.21 PW/gen_us_dy.f90 1.18 PW/init_paw_1.f90 1.16 PW/init_us_1.f90 1.38 PW/init_us_2.f90 1.15 GIPAW/gipaw_main.f90 1.4 GIPAW/init_paw_2_no_phase.f90 1.3 GIPAW/init_us_2_no_phase.f90 1.3 | Spline interpolation working in parallel. (D.C.) |
09:45 | ceresoli |
GIPAW/compute_sigma.f90
1.3 GIPAW/compute_u_kq.f90 1.3 GIPAW/g_tensor_crystal.f90 1.4 GIPAW/gipaw_module.f90 1.6 GIPAW/init_us_2_no_phase.f90 1.2 GIPAW/suscept_crystal.f90 1.5 | Small ``cosmetic'' changes. (D.C.) |
2007-01-24 | |||
17:40 | giannozz |
PW/electrons.f90
1.130 | Minor simplification |
17:22 | giannozz |
PW/allocate_wfc.f90
1.18 PW/non_scf.f90 1.2 | Minor cleanup |
16:50 | degironc |
PW/ewald.f90
1.11 PW/force_ew.f90 1.11 PW/rgen.f90 1.7 PW/stres_ewa.f90 1.10 | the following shift of vector dtau ds(:) = MATMUL( dtau(:), bg(:,:) ) ds(:) = ds(:) - anint(ds(:)) dtau(:) = MATMUL( at(:,:), ds(:) ) has been moved inside rgen (and removed outside) so that it is done everywhere rgen is called. a shifted dtau is defined internally in rgen and the original dtau is left unchanged in the calling routine. stefano |
16:28 | ceresoli |
PW/ewald.f90
1.10 PW/force_ew.f90 1.10 PW/stres_ewa.f90 1.9 | Probably this is better: dtau (:) = tau (:, na) - tau (:, nb) ds(:) = MATMUL( dtau(:), bg(:,:) ) ds(:) = ds(:) - anint(ds(:)) dtau(:) = MATMUL( at(:,:), ds(:) ) D. C. |
15:42 | ceresoli |
PW/ewald.f90
1.9 PW/force_ew.f90 1.9 PW/stres_ewa.f90 1.8 | Minumum image convention:
dtau (ipol) = dtau(ipol) - anint(dtau(ipol)) D. Ceresoli |
09:51 | seitsonen |
GIPAW/compute_sigma.f90
1.2 GIPAW/gipaw_module.f90 1.5 | Moved nmr_macroscopic shape into the input apsi |
2007-01-23 | |||
17:31 | giannozz |
PW/Makefile
1.154 PW/c_bands.f90 1.63 PW/electrons.f90 1.129 PW/g_psi_mod.f90 1.10 PW/make.depend 1.22 PW/non_scf.f90 1.1 PW/pwcom.f90 1.111 PW/setlocal.f90 1.16 | Minor cleanup: v(0) calculated together with v; non_scf routine put into a separate file |
07:36 | giannozz |
VdW/check_v_eff.f90
1.5 | Fixed compilation error |
2007-01-22 | |||
16:38 | giannozz |
PW/c_bands.f90
1.62 PW/cegterg.f90 1.33 PW/dndepsilon.f90 1.23 PW/exx.f90 1.22 PW/force_hub.f90 1.24 PW/force_us.f90 1.20 PW/hinit0.f90 1.16 PW/new_ns.f90 1.23 PW/orthoatwfc.f90 1.23 PW/pw_restart.f90 1.67 PW/stres_knl.f90 1.16 PW/sum_band.f90 1.48 PW/update_pot.f90 1.40 PW/wfcinit.f90 1.45 | There is no reason to write to file the number of planewaves per k-point: it is stored in memory anyway |
10:54 | giannozz |
PH/hdiag.f90
1.4 | Fixed recently introduced compilation error + bad call to cinitcgg |
10:40 | giannozz |
Modules/xml_io_base.f90
1.51 | Missing initialization of rho could lead to serious trouble if the physical and true dimensions of FFT grids do not coincide |
2007-01-21 | |||
20:09 | giannozz |
PW/Makefile
1.153 PW/c_bands.f90 1.61 PW/cegterg.f90 1.32 PW/complex_diis_module.f90 1.9 PW/g_psi.f90 1.9 PW/g_psi_mod.f90 1.9 PW/g_psi_nc.f90 1.3 PW/make.depend 1.21 PW/real_diis_module.f90 1.9 PW/regterg.f90 1.17 PW/usnldiag.f90 1.9 PW/usnldiag_nc.f90 1.4 | More merge of noncolinear stuff |
12:07 | degironc |
pwtools/ev.f90
1.4 | ev.f90: error corrected in the definition of Birch 1st and 2nd order equations of states. It was causing bad results in the fit when these EoS were used since the conversion from f77 to f90. |
2007-01-20 | |||
02:26 | sbraccia |
CPV/compute_scf.f90
1.29 | Fixed a bug in image-parallelization of NEB/SMD. Variable dim renamed dim1. C.S. |
00:01 | sbraccia |
PW/compute_scf.f90
1.51 Modules/path_base.f90 1.65 Modules/path_io_routines.f90 1.39 Modules/path_opt_routines.f90 1.29 Modules/path_reparametrisation.f90 1.11 Modules/path_variables.f90 1.26 | Fixed a bug in image-parallelization of NEB/SMD. Variable dim renamed dim1. C.S. |
2007-01-19 | |||
15:22 | giannozz |
PH/close_phq.f90
1.7 PH/deallocate_phq.f90 1.3 | Problems in Raman + dispersion calculation due to arrays not deallocated and units not closed - I just added deallocation and closing like the rest of the variables but I don't think that opening and allocating / closing and deallocating all in the same place is a good idea |
12:10 | giannozz |
.cvsignore
1.1 TODO 1.81 include/.cvsignore 1.1 | Added .cvsignore file (as suggested by AF) |
12:08 | giannozz |
PW/.cvsignore
1.2 PW/compute_rho.f90 1.8 | Fixed stupid error added yesterday .cvsignore updated (after a suggestion by Andrea Ferretti) |
2007-01-18 | |||
21:21 | degironc |
PP/add_shift_cc.f90
1.6 | Small bug fix in the calculation of initial state core-level shifts:Wrong dimension in a reduce call. Thanks to Laura Bianchettin |
18:02 | giannozz |
PW/compute_rho.f90
1.7 PW/electrons.f90 1.128 PW/make_pointlists.f90 1.11 | routine for non-scf calculation extracted from "electrons" (it was already a separate routine but contain-ed) Formatted print in make_pointlists |
16:07 | sbraccia |
install/Make.altix
1.10 | Makefile for altix updated. C.S. |
15:51 | cavazzon |
CPV/ortho_base.f90
1.29 | - bug fix in the routine that try to evaluate the performance of the parallel matrix multiply |
14:22 | seitsonen |
GIPAW/Makefile
1.4 GIPAW/efg.f90 1.2 GIPAW/gipaw_main.f90 1.3 GIPAW/gipaw_module.f90 1.4 GIPAW/suscept_crystal.f90 1.4 | - added EFG into the 'Makefile' and the main routine in 'gipaw_main.f90'
- changed the name of main routine from 'do_efg()' into 'efg()', had to
change the name of the array 'efg' into 'efg_total' as a consequence apsi |
14:10 | seitsonen |
GIPAW/efg.f90
1.1 | Added a version (same as in '../PP' but cleaned up a bit) of electric
field gradients into the GIPAW code apsi |
10:49 | cavazzon |
examples/example19/reference/h2o-mol1.out
1.19 examples/example19/reference/h2o-mol2.out 1.20 examples/example19/reference/h2o-mol3.out 1.20 | - new reference output for the example19 |
09:53 | cavazzon |
CPV/restart_sub.f90
1.61 | - in restarting avoid to reset wave functions when electron_velocity = 'zero' but electron_dynamics = 'sd' |
08:21 | dalcorso |
PW/find_group.f90
1.4 | Bug fix: The T_h point group was not identified correctly. Contributed by Young-Su Lee. |
2007-01-17 | |||
21:25 | cavazzon |
CPV/ortho.f90
1.33 | - small fix, missing check on ortho node |
17:29 | kkudin |
Doc/INPUT_CP
1.64 Doc/INPUT_PW 1.87 Modules/cell_base.f90 1.47 PW/input.f90 1.197 PW/vcsubs.f90 1.20 | An update on check-in [4430]. New vc constraints are removed from CPV (due to lack of sufficient clarity). PW vc code is updated. For some reason vc-relax rotates cell vectors a little (i.e. there seem to be a pure rotation in the dispacement), somebody with more experise should look at that. |
16:28 | cavazzon |
CPV/ortho.f90
1.32 | - bug fix, IF statement without a logical espression (pgi and intel wasn't complaining) |
15:32 | giannozz |
PW/Makefile
1.152 PW/c_bands.f90 1.60 PW/cdiisg_nc.f90 1.7 PW/cgramg1.f90 1.15 PW/cgramg1_nc.f90 1.3 PW/g_psi_mod.f90 1.8 PW/make.depend 1.20 PW/wfcinit.f90 1.44 | c_bands simplified (sort of). A routine that diagonalizes wavefunctions for a single k-point without reading or writing anything is now available. The functionality of c_bands should remain the same (please check). Obsolete non-collinear DIIS diagonalization routines removed. |
14:38 | seitsonen |
PW/init_paw_1.f90
1.15 | Added a test for the linear dependence of the projectors apsi |
14:37 | seitsonen |
GIPAW/biot_savart.f90
1.3 GIPAW/g_tensor_crystal.f90 1.3 GIPAW/gipaw_module.f90 1.3 GIPAW/suscept_crystal.f90 1.3 | - Changed from 'c' to 'alpha' as the units
- Cleaning up the code apsi |
2007-01-16 | |||
20:09 | kkudin |
Doc/INPUT_CP
1.63 Doc/INPUT_PW 1.86 Modules/cell_base.f90 1.46 PW/input.f90 1.196 PW/vcsmd.f90 1.32 PW/vcsubs.f90 1.19 | Kind of added cell optimization constraints for 'vc-relax' into PW
similarly to CP code via "cell_dofree" (and iforceh). So "cell_dofree"
now appears to be working for PW, and has a couple of new options
'xyt' and 'xyzt' which should allow to optimize only (x1,x2,y2) and
(x1,x2,y2,x3,y3,z3) components of the lattice vectors. If these added
constraints really do work properly in PW - only time will tell ... It would be nice to merge "cell_base_init" from CPV to PW, and also "cellmd" module of PW into "cell_base" of CPV. Otherwise these seem to exist and be updated separately despite having identical functionality. |
17:56 | kkudin |
pwtools/dynmat.f90
1.27 | Fix dynmat.x for ibrav=0. It looks like nobody actually used ibrav=0 here for at least a year (since check in [2664] in Dec '05) |
15:58 | cavazzon |
Modules/ptoolkit.f90
1.37 | - bug fix for scalar build |
15:56 | cavazzon |
CPV/ortho_base.f90
1.28 | - avoid to use parallel driver, with scalar executable |
13:48 | cavazzon |
CPV/ortho.f90
1.31 | - error message called in the wrong place |
11:39 | cavazzon |
Modules/ptoolkit.f90
1.36 | - wrong error message in routines blk2cyc cyc2blk |
2007-01-15 | |||
19:07 | sbraccia |
Modules/mp.f90
1.26 | Added a routine for broadcast of rank 5 real arrays. C.S. |
16:09 | seitsonen |
GIPAW/Makefile
1.3 GIPAW/gipaw_main.f90 1.2 | - filename corrected in 'Makefile' - consistent modules used in 'gipaw_main.f90' |
16:02 | seitsonen |
GIPAW/init_paw_2_no_phase.f90
1.2 | New version consistent with the one in '../PW/init_paw_2.f90' apsi |
16:01 | seitsonen |
GIPAW/gipaw_module.f90
1.2 | ------------------------------------------------------------------- |
15:59 | seitsonen |
GIPAW/apply_vel.f90
1.3 | Removed obsolete code (with license to delete by Davide Ceresoli) apsi |
15:57 | seitsonen |
PW/init_paw_1.f90
1.14 PW/init_paw_2.f90 1.10 PW/paw.f90 1.12 | Added the spline interpolation a'la Davide Ceresoli in init_us_?.f90 apsi |
15:44 | sbraccia |
Modules/bfgs_module.f90
1.58 | Variable dim replaced everywhere. Fixed a bug in GDIIS (gdiis_iter was neither saved on file nor read). C.S. |
15:11 | sbraccia |
PW/compute_scf.f90
1.50 | NEB was not working properly if first_last_opt was set true and more than 2 pools of images where used. C.S. |
13:05 | seitsonen |
makedeps.sh
1.30 install/makedeps.sh 1.30 | Removed the directories 'Nmr' and 'NMR_new' in order to pave way for
'GIPAW' apsi |
11:45 | seitsonen |
GIPAW/Makefile
1.2 GIPAW/apply_p.f90 1.2 GIPAW/apply_vel.f90 1.2 GIPAW/biot_savart.f90 1.2 GIPAW/ch_psi_all.f90 1.2 GIPAW/compute_sigma.f90 1.1 GIPAW/compute_sigma_bare.f90 1.2 GIPAW/compute_u_kq.f90 1.2 GIPAW/g_tensor_crystal.f90 1.2 GIPAW/gipaw_main.f90 1.1 GIPAW/gipaw_module.f90 1.1 GIPAW/greenfunction.f90 1.2 GIPAW/h_psiq.f90 1.2 GIPAW/j_para.f90 1.2 GIPAW/magn_main.f90 1.2 GIPAW/nmr_module.f90 1.2 GIPAW/suscept_crystal.f90 1.2 GIPAW/symmetrize_field.f90 1.2 GIPAW/test_sum_rule.f90 1.2 GIPAW/write_tensor_field.f90 1.2 | - changed all 'nmr_*' and 'magn_*' into 'gipaw_*' for all references to the
main code
- 'compute_sigma.f90' containts all the three components of the sigma
tensor, thus the filename was changed apsi |
11:29 | seitsonen |
GIPAW/Makefile
1.1 GIPAW/apply_p.f90 1.1 GIPAW/apply_vel.f90 1.1 GIPAW/biot_savart.f90 1.1 GIPAW/ch_psi_all.f90 1.1 GIPAW/compute_sigma_bare.f90 1.1 GIPAW/compute_u_kq.f90 1.1 GIPAW/g_tensor_crystal.f90 1.1 GIPAW/greenfunction.f90 1.1 GIPAW/h_psiq.f90 1.1 GIPAW/init_paw_2_no_phase.f90 1.1 GIPAW/init_us_2_no_phase.f90 1.1 GIPAW/j_para.f90 1.1 GIPAW/magn_main.f90 1.1 GIPAW/nmr_module.f90 1.1 GIPAW/stop_code.f90 1.1 GIPAW/suscept_crystal.f90 1.1 GIPAW/sym_cart_tensor.f90 1.1 GIPAW/symmetrize_field.f90 1.1 GIPAW/test_sum_rule.f90 1.1 GIPAW/write_tensor_field.f90 1.1 | Initial release (previously developed against tag QE-3-1-1 in directory NMR_new). |
00:36 | cavazzon |
Modules/mp.f90
1.25 | - Cray XD1 specific subroutine was call in the wrong place |
00:25 | cavazzon |
Modules/mp.f90
1.24 Modules/ptoolkit.f90 1.35 CPV/ortho.f90 1.30 CPV/ortho_base.f90 1.27 | - further elimination of replicated data in ortho |
2007-01-14 | |||
18:31 | giannozz |
PW/para.f90
1.30 | max number of processors brough to 2048, so Dario will be happy! |
2007-01-13 | |||
17:39 | giannozz |
flib/make.depend
1.9 upftools/make.depend 1.5 | Dependencies updated |
17:37 | giannozz |
Makefile
1.128 TODO 1.80 PW/cinitcgg.f90 1.19 PW/wfcinit.f90 1.43 | Initialization of wave functions simplified. A routine that produces the starting wavefunctions from the atomic ones for a single k-point without reading or writing anything is now available. |
2007-01-12 | |||
20:02 | sbraccia |
CPV/cp_restart.f90
1.80 | Matrix lambda_repl not properly deallocated. C.S. |
2007-01-09 | |||
19:03 | giannozz |
PW/make.depend
1.19 PW/mix_rho.f90 1.55 | Fixed array operation between arrays having different lengths. Mysteriously the compiler didn't complain (it should have). It is not impossible that this could cause some form of memory corruption, but for sure, it made usage of debugging flags (-g -C) impossible. |
2007-01-08 | |||
11:50 | giannozz |
PP/pw2gw.f90
1.9 | 27.21 => autoev (AXEL) |
11:49 | giannozz |
Modules/basic_algebra_routines.f90
1.20 Modules/constants.f90 1.30 | Axel: dim is a reserved word, use dim1 instead Perl script to extract the value of constants |
11:47 | giannozz |
CPV/cplib.f90
1.155 CPV/cpr.f90 1.169 CPV/efermi.f90 1.10 | More cleanup by Axel: constants, double precision constants |
2007-01-05 | |||
16:12 | cavazzon |
Modules/parallel_types.f90
1.7 | - syntax error, "empty" CONTAINS in a module |
15:35 | cavazzon |
Doc/INPUT_CP
1.62 | - cleanups |
15:32 | cavazzon |
Modules/descriptors.f90
1.6 Modules/make.depend 1.15 Modules/parallel_types.f90 1.6 Modules/ptoolkit.f90 1.34 CPV/cg_sub.f90 1.53 CPV/cp_interfaces.f90 1.10 CPV/cp_restart.f90 1.79 CPV/cplib.f90 1.154 CPV/cpr.f90 1.168 CPV/cpr_mod.f90 1.19 CPV/cprsub.f90 1.90 CPV/eigs0.f90 1.19 CPV/emptystates.f90 1.33 CPV/fromscra.f90 1.48 CPV/init_run.f90 1.39 CPV/main.f90 1.50 CPV/mainvar.f90 1.24 CPV/make.depend 1.23 CPV/move_electrons.f90 1.30 CPV/ortho.f90 1.29 CPV/ortho_base.f90 1.26 CPV/restart.f90 1.84 CPV/restart_sub.f90 1.60 CPV/smcp.f90 1.66 | - further parallelization of ortho and distribution of lambda matrixes on a square mesh PxP of processors. The number of processors used in the run not necessarily should be equal to a perfect square PxP, the code, in distributing lambda, try to use an optimal (for performances) square PxP less or equal than the number of procs used. - the size (Np=PxP) of the processor mesh to be used in distributing lambda and ortho, can be suggested using the namelist keyword ortho_para = Np in the electrons namelist - the distribution of lambda matrixes is required to save memory in run with an high number of bands. In a system with 2800 bands, the memory saved is about 200Mbyte per proc/core if a sufficient number of proc ( some hundreds ) is used. |
2007-01-04 | |||
13:52 | dalcorso |
PH/ef_shift.f90
1.14 | Bug fix: the gamma_gamma symmetry was not working for open shell molecules. |
13:43 | giannozz |
PW/dynamics_module.f90
1.19 | missing commas in format |
13:42 | giannozz |
Doc/users-guide.tex
1.72 | Misspell |
13:35 | giannozz |
Modules/functionals.f90
1.23 | Fixed possible divide-by-zero error in the derivative of the spin-polarized xc potential (value of dz in dmxc_spin) |
2007-01-03 | |||
09:05 | cavazzon |
PW/pw_restart.f90
1.66 | - small fix, units of Ef in occupations file, pointed out by A.Ferretti |
09:04 | cavazzon |
CPV/cg_sub.f90
1.52 CPV/cp_interfaces.f90 1.9 CPV/cplib.f90 1.153 CPV/emptystates.f90 1.32 CPV/forces.f90 1.29 CPV/inner_loop.f90 1.22 CPV/make.depend 1.22 CPV/move_electrons.f90 1.29 CPV/ortho.f90 1.28 CPV/runcp.f90 1.47 CPV/wannier.f90 1.31 CPV/wf.f90 1.47 | - merging of dforce, dforce_bgl and dforce_field in a single routine |
09:02 | cavazzon |
Modules/mp.f90
1.23 | - bug fix in the XD1 communication wrapper |
2006-12-31 | |||
11:09 | cavazzon |
CPV/Makefile
1.100 CPV/cp_interfaces.f90 1.8 CPV/dealloc.f90 1.17 CPV/diis.f90 1.19 CPV/eigs0.f90 1.18 CPV/forces.f90 1.28 CPV/fromscra.f90 1.47 CPV/init_run.f90 1.38 CPV/input.f90 1.139 CPV/ksstates.f90 1.30 CPV/main.f90 1.49 CPV/make.depend 1.21 CPV/move_electrons.f90 1.28 CPV/optical.f90 1.22 CPV/ortho.f90 1.27 CPV/print_out.f90 1.66 CPV/restart_sub.f90 1.59 CPV/runcg.f90 1.28 CPV/runcg_ion.f90 1.22 CPV/runcp.f90 1.46 CPV/rundiis.f90 1.36 CPV/runsd.f90 1.20 | - clean ups, unused old FPMD subroutines and variables removed - merging of different: runcp_ncpp runcp_uspp runcp_bgl - more BGL specific stuff integrated and generalized |
11:05 | cavazzon |
Modules/control_flags.f90
1.63 Modules/input_parameters.f90 1.138 Modules/make.depend 1.14 Modules/read_cards.f90 1.78 | - clean ups, unused old FPMD subroutines and variables removed |
11:00 | cavazzon |
CPV/efermi.f90
1.9 | - erfc not defined everywhere |
2006-12-30 | |||
15:48 | umari |
CPV/cg_sub.f90
1.51 CPV/cglib.f90 1.25 CPV/cpr.f90 1.167 CPV/efermi.f90 1.8 CPV/ensemble_dft.f90 1.14 CPV/inner_loop.f90 1.21 CPV/input.f90 1.138 CPV/print_out.f90 1.65 | Clean-up of ensemble-DFT routines P.U. |
15:46 | umari |
Modules/input_parameters.f90
1.137 Modules/read_namelists.f90 1.149 | Infamous l_blocking and n_blocking varibales eliminated P.U. |
2006-12-22 | |||
17:13 | giannozz |
CPV/wannier.f90
1.30 Modules/energies.f90 1.20 | More uninitialized variables |
16:54 | cavazzon |
Doc/INPUT_CP
1.61 | - new input keyword "ortho_para" |
16:50 | cavazzon |
Modules/input_parameters.f90
1.136 Modules/read_namelists.f90 1.148 CPV/input.f90 1.137 CPV/ortho_base.f90 1.25 | - new input keyword: ortho_para to suggest the number of processors to be used in lambda matrix decomposition |
09:14 | giannozz |
CPV/mainvar.f90
1.23 CPV/make.depend 1.20 CPV/modules.f90 1.62 CPV/print_out.f90 1.64 | More uninitialized variables: e_hubbard, Hubbard_lmax, nfi_run |
2006-12-21 | |||
15:08 | cavazzon |
CPV/forces.f90
1.27 | - task group fix, for the case number of processors larger than the number of bands |
2006-12-19 | |||
18:18 | cavazzon |
CPV/chargedensity.f90
1.32 CPV/fftdrv.f90 1.23 CPV/ortho.f90 1.26 CPV/ortho_base.f90 1.24 | - more task groups clean ups - fix for a bug in the computation of optimal subdivision for parallel matrix multiplication - parallel diagonalization is now performed only on the same subset of processors used for matrix multiplication |
18:14 | cavazzon |
Modules/task_groups.f90
1.15 | - more task groups clean ups |
18:09 | giannozz |
Modules/control_flags.f90
1.62 Modules/path_base.f90 1.64 | Uninitialized variable: pending_image (I hope it is correctly initialized now) |
10:54 | giannozz |
PH/phonon.f90
1.45 | More uninitialized variables |
09:42 | giannozz |
PW/noncol.f90
1.12 PH/phonon.f90 1.44 | More undefined variables in phonon |
09:03 | giannozz |
Makefile
1.127 | iotk_copy.x cannot be compiled together with the iotk library, different mechanism needed |
2006-12-18 | |||
19:02 | giannozz |
Modules/bfgs_module.f90
1.57 | Uninitialized variable (gdiis_iter) - not 100% sure that my fix is perfect, please verify |
18:28 | giannozz |
PH/compute_weight.f90
1.8 PH/phonon.f90 1.43 PH/phq_readin.f90 1.49 PH/phq_setup.f90 1.28 PH/phq_summary.f90 1.22 PH/raman.f90 1.6 PH/solve_e.f90 1.49 PH/solve_e2.f90 1.16 PH/solve_e_fpol.f90 1.6 PH/solve_linter.f90 1.55 | Minor cleanup (lgauss used whenever appropriate) |
18:10 | giannozz |
PW/pw_restart.f90
1.65 | Yet Another Unitialized Variable: degauss (used in phonon in cases in which 'lgauss' should be used instead) |
16:21 | umari |
PW/h_epsi_her.f90
1.10 | File for old strategy finite electric field removed P.U. |
15:58 | umari |
PW/h_epsi_her_apply.f90
1.1 PW/h_epsi_her_set.f90 1.1 | Ops
Sorry, I forgot to add the 2 new files for the electric field P.U. |
14:31 | giannozz |
Makefile
1.126 make.sys.in 1.35 install/make.sys.in 1.35 | Added compilation of iotk_copy.x : it may be useful in some cases. LD re-introduced in make.sys (it was commented out) |
09:56 | giannozz |
Modules/control_flags.f90
1.61 PW/noncol.f90 1.11 PW/pwcom.f90 1.110 | Initialization of uninitialized variables: - hubbard_max (used in allocate_nlpot, not initialized by post-processing codes) set to 0 in module ldaU - istep (wasn't set in scf case) set to 0 in module control_flags (why does istep run from 0 up instead of 1 ???) - r_m set to 0 in module noncolin (make_pointlist expects a value) |
09:26 | cavazzon |
Modules/task_groups.f90
1.14 | - syntax error fixed in scalar compilation |
2006-12-17 | |||
23:32 | cavazzon |
CPV/forces.f90
1.26 | - other fix in task groups, loops count when number of states is not a multiple of the size of the group |
23:11 | cavazzon |
Modules/fft_base.f90
1.33 Modules/mp_global.f90 1.16 Modules/parameters.f90 1.22 Modules/task_groups.f90 1.13 Modules/wave_base.f90 1.20 CPV/chargedensity.f90 1.31 CPV/fftdrv.f90 1.22 CPV/forces.f90 1.25 CPV/runcp.f90 1.45 | - task groups, clean ups and bugs fix |
2006-12-16 | |||
17:43 | cavazzon |
Modules/path_base.f90
1.63 | - removed extra tokent "," found by xlf |
17:26 | cavazzon |
Modules/fft_base.f90
1.32 Modules/mp_global.f90 1.15 Modules/parameters.f90 1.21 Modules/task_groups.f90 1.12 flib/inpfile.f90 1.9 CPV/chargedensity.f90 1.30 CPV/cplib.f90 1.152 CPV/cplib_meta.f90 1.12 CPV/cprstart.f90 1.43 CPV/fftdrv.f90 1.21 CPV/forces.f90 1.24 CPV/fromscra.f90 1.46 CPV/init.f90 1.35 CPV/move_electrons.f90 1.27 CPV/restart_sub.f90 1.58 CPV/runcp.f90 1.44 | - Task Groups parallelization strategy for CP generalized to all architectures |
2006-12-15 | |||
23:18 | umari |
PW/Makefile
1.151 PW/c_bands.f90 1.59 PW/ccgdiagg.f90 1.20 PW/cegterg.f90 1.31 PW/cinitcgg.f90 1.18 PW/electrons.f90 1.127 PW/h_epsi_her.f90 1.9 PW/make.depend 1.18 PW/openfil.f90 1.33 PW/pwcom.f90 1.109 PW/stop_run.f90 1.14 PW/wfcinit.f90 1.42 | Changement to the treatment of the Berry's phase electric
field. Now the projectors for the hermitean el. field operator
which depend on the wavefunctions,
are calculated just once and store on disk for every diagonalization It permits much faster execution in particular for cg minimization. P.U. |
23:05 | umari |
Modules/io_files.f90
1.34 | Changements for faster treatment of berry's phase finite electric field P.U. |
17:58 | cavazzon |
Modules/input_parameters.f90
1.135 Modules/read_namelists.f90 1.147 CPV/cplib.f90 1.151 CPV/cpr.f90 1.166 CPV/dealloc.f90 1.16 CPV/fromscra.f90 1.45 CPV/init_run.f90 1.37 CPV/make.depend 1.19 CPV/modules.f90 1.61 CPV/nl_base.f90 1.22 CPV/ortho_base.f90 1.23 CPV/runcp.f90 1.43 CPV/wrapper.f90 1.9 | - LDA plus U added to CP 3.2, potentials and energy is ok, on the forces there is still some small problems. Further clean ups required. Contributed by Patrick Sit |
2006-12-14 | |||
17:10 | giannozz |
Modules/constants.f90
1.29 flib/functionals.f90 1.7 flib/lsda_functionals.f90 1.7 flib/more_functionals.f90 1.17 | Variable "pi34" was meaning different things in different places. This has lead to unintended side effects with the last cleanup. For the time being, pi34 = 3*pi/4 is removed from constants.f90; pi34 = 3/(4*pi) is left in more_functionals.f90 as local variable; pi34 = (3/(4*pi))^(1/3) is left in functionals.f90 and lsda_functionals.f90 as local variable |
16:28 | cavazzon |
flib/functionals.f90
1.6 | - fixed a bug included with the last update |
08:53 | giannozz |
CPV/berryion.f90
1.10 CPV/bforceion.f90 1.9 CPV/cglib.f90 1.24 CPV/chargedensity.f90 1.29 CPV/cp_fpmd.f90 1.44 CPV/cplib.f90 1.150 CPV/cplib_meta.f90 1.11 CPV/cprsub.f90 1.89 CPV/dforceb.f90 1.7 CPV/eigs0.f90 1.17 CPV/ensemble_dft.f90 1.13 CPV/entropy.f90 1.2 CPV/exch_corr.f90 1.40 CPV/forces.f90 1.23 CPV/fpmdpp.f90 1.18 CPV/gradrho.f90 1.2 CPV/gtable.f90 1.9 CPV/inner_loop.f90 1.20 CPV/input.f90 1.136 CPV/main.f90 1.48 CPV/make.depend 1.18 CPV/metaxc.f90 1.5 CPV/nl_base.f90 1.21 CPV/nlcc.f90 1.20 CPV/optical.f90 1.21 CPV/ortho_base.f90 1.22 CPV/polarization.f90 1.11 CPV/pseudo_base.f90 1.19 CPV/pseudopot_sub.f90 1.3 CPV/qmatrixd.f90 1.12 CPV/qqberry.f90 1.22 CPV/read_pseudo.f90 1.57 CPV/runcg.f90 1.27 CPV/runcg_ion.f90 1.21 CPV/runcp.f90 1.42 CPV/smcp.f90 1.65 CPV/smd.f90 1.30 CPV/spline.f90 1.7 CPV/vanderwaals.f90 1.7 CPV/vol_clu.f90 1.3 CPV/wf.f90 1.46 D3/d2mxc.f90 1.5 D3/d3_setup.f90 1.19 D3/d3dyn_cc.f90 1.11 D3/make.depend 1.11 D3/rotate_and_add_d3.f90 1.7 D3/set_sym_irr.f90 1.12 D3/w_1gauss.f90 1.6 Gamma/a_h.f90 1.17 Gamma/cg_readin.f90 1.35 Gamma/cgsolve.f90 1.11 Gamma/d2ion.f90 1.12 Gamma/dgradcorr.f90 1.9 Gamma/dielec.f90 1.10 Gamma/drhodv.f90 1.7 Gamma/dvpsi_e.f90 1.18 Gamma/dyndiar.f90 1.10 Gamma/dynmatcc.f90 1.14 Gamma/generate_dynamical_matrix.f90 1.7 Gamma/make.depend 1.12 Gamma/phcg.f90 1.14 Gamma/rhod2vkb.f90 1.16 Gamma/solve_e.f90 1.15 Gamma/solve_ph.f90 1.18 Gamma/writedyn.f90 1.8 Modules/autopilot.f90 1.12 Modules/cell_base.f90 1.45 Modules/constants.f90 1.28 Modules/electrons_base.f90 1.35 Modules/griddim.f90 1.14 Modules/input_parameters.f90 1.134 Modules/ions_base.f90 1.44 Modules/ions_nose.f90 1.14 Modules/make.depend 1.13 Modules/random_numbers.f90 1.5 Modules/read_namelists.f90 1.146 Modules/read_uspp.f90 1.9 Modules/timestep.f90 1.4 PH/dielec_test.f90 1.3 PH/elphon.f90 1.28 PH/find_mode_sym.f90 1.6 PH/make.depend 1.11 PH/rotate_and_add_dyn.f90 1.7 PH/write_ramtns.f90 1.5 PP/add_shift_lc.f90 1.3 PP/chdens.f90 1.55 PP/cube.f90 1.8 PP/cubicspinsym.f90 1.2 PP/d_matrix_nc.f90 1.3 PP/d_matrix_so.f90 1.4 PP/dipole.f90 1.8 PP/do_shift_ew.f90 1.4 PP/dos.f90 1.34 PP/dosg.f90 1.7 PP/efg.f90 1.26 PP/epsilon.f90 1.7 PP/make.depend 1.10 PP/plotband.f90 1.25 PP/plotrho.f90 1.20 PP/projwfc.f90 1.62 PP/pw2gw.f90 1.8 PP/pw2wannier90.f90 1.25 PP/qexml.f90 1.5 PP/stm.f90 1.22 PP/sumpdos.f90 1.5 PP/voronoy.f90 1.20 PP/wfdd.f90 1.8 PP/xsf.f90 1.7 PW/add_vuspsi_nc.f90 1.5 PW/addusstress.f90 1.17 PW/atomic_rho.f90 1.22 PW/atomic_wfc.f90 1.16 PW/atomic_wfc_nc.f90 1.6 PW/bp_c_phase.f90 1.37 PW/bp_calc_btq.f90 1.18 PW/bp_qvan3.f90 1.14 PW/bp_strings.f90 1.6 PW/c_bands.f90 1.58 PW/c_phase_field.f90 1.7 PW/ccalbec_nc.f90 1.3 PW/cdiaghg.f90 1.22 PW/cdiisg_nc.f90 1.6 PW/complex_diis_module.f90 1.8 PW/compute_dip.f90 1.14 PW/compute_rho.f90 1.6 PW/d_matrix.f90 1.12 PW/data_structure.f90 1.25 PW/deriv_drhoc.f90 1.7 PW/diropn.f90 1.13 PW/divide_class.f90 1.7 PW/divide_class_so.f90 1.6 PW/dprojdepsilon.f90 1.21 PW/dprojdtau.f90 1.19 PW/drhoc.f90 1.8 PW/dvloc_of_g.f90 1.7 PW/dynamics_module.f90 1.18 PW/efermit.f90 1.14 PW/electrons.f90 1.126 PW/ewald.f90 1.8 PW/exx.f90 1.21 PW/force_corr.f90 1.15 PW/force_ew.f90 1.8 PW/force_lc.f90 1.8 PW/gen_at_dj.f90 1.16 PW/gen_at_dy.f90 1.15 PW/gen_us_dj.f90 1.20 PW/ggen.f90 1.17 PW/gradcorr.f90 1.26 PW/h_epsi_her.f90 1.8 PW/h_psi.f90 1.24 PW/init_ns.f90 1.11 PW/init_paw_1.f90 1.13 PW/input.f90 1.195 PW/iweights.f90 1.9 PW/kpoint_grid.f90 1.13 PW/make.depend 1.17 PW/mode_group.f90 1.9 PW/paw.f90 1.11 PW/real_diis_module.f90 1.8 PW/realus.f90 1.14 PW/reset_k_points.f90 1.2 PW/stres_cc.f90 1.16 PW/stres_ewa.f90 1.7 PW/stres_har.f90 1.13 PW/stres_loc.f90 1.20 PW/stres_us.f90 1.23 PW/struct_fact.f90 1.9 PW/sumkt.f90 1.8 PW/trntns.f90 1.5 PW/vcsmd.f90 1.31 PW/vcsubs.f90 1.18 PW/vloc_of_g.f90 1.8 PW/vloc_psi.f90 1.7 PW/w0gauss.f90 1.6 PW/w1gauss.f90 1.6 PW/wgauss.f90 1.7 PWCOND/integrals.f90 1.6 PWCOND/make.depend 1.12 VdW/eff_pot.f90 1.4 VdW/make.depend 1.6 atomic/atomic_paw.f90 1.9 atomic/c6_dft.f90 1.2 atomic/c6_tfvw.f90 1.6 atomic/compute_phi.f90 1.15 atomic/compute_phipot.f90 1.9 atomic/elsd.f90 1.11 atomic/elsdps.f90 1.12 atomic/esic.f90 1.6 atomic/make.depend 1.12 atomic/read_pseudo.f90 1.10 atomic/test_bessel.f90 1.4 atomic/vxcgc.f90 1.6 atomic/write_cpmd.f90 1.5 atomic/write_pseudo.f90 1.9 flib/bachel.f90 1.3 flib/dost.f90 1.5 flib/functionals.f90 1.5 flib/latgen.f90 1.10 flib/lsda_functionals.f90 1.6 flib/make.depend 1.8 flib/more_functionals.f90 1.16 flib/simpsn.f90 1.9 flib/ylmr2.f90 1.5 pwtools/dynmat.f90 1.26 pwtools/ev.f90 1.3 pwtools/lambda.f90 1.7 pwtools/make.depend 1.6 pwtools/matdyn.f90 1.37 pwtools/metadyn_pp.f90 1.6 pwtools/path_int.sh 1.6 pwtools/pwi2xsf.f 1.5 pwtools/pwi2xsf.sh 1.6 pwtools/pwo2xsf.sh 1.5 pwtools/q2r.f90 1.33 pwtools/rigid.f90 1.19 upftools/cpmd2upf.f90 1.16 upftools/fhi2upf.f90 1.16 upftools/fpmd2upf.f90 1.16 upftools/make.depend 1.4 upftools/ncpp2upf.f90 1.18 upftools/oldcp2upf.f90 1.10 upftools/read_upf.f90 1.10 upftools/rrkj2upf.f90 1.13 upftools/vanderbilt.f90 1.6 upftools/vdb2upf.f90 1.10 upftools/virtual.f90 1.6 | More patches from Axel: - correct an unquoted string (iosys) in PW/input.f90:483 (this was the cause of tonight compilation failere) - correct a few incorrect format strings - make more use of the constants module and thus provide more consistent units. NOTE, this has some numerical changes in the outputs, as in some places rather low precision and inconsistent numbers were used for unit conversion. - convert all(?) single precision constants to double using the attached little perl program. exceptions: efermi.f90 (as it is supposed to be rewritten anyways), plotbands.f90 (it uses single precision everywhere, which may result in saving a significant amount of memory, so i converted the two double precision constants to single). Unused routine 'set_fft_grid' removed |
2006-12-13 | |||
15:07 | umari |
PW/c_phase_field.f90
1.6 | In electtric field calculation with nspin==2, the polarization lacked a factor of 2. P.U. |
08:50 | giannozz |
CPV/input.f90
1.135 Modules/input_parameters.f90 1.133 | Variables for pressure are always initialized Some cleanup of input_parameters |
07:59 | giannozz |
CPV/input.f90
1.134 Modules/control_flags.f90 1.60 | Fix for yesterday's changes to pressure in clusters |
2006-12-12 | |||
17:33 | giannozz |
Modules/read_namelists.f90
1.145 PW/input.f90 1.194 | Check on starting magnetization should be performed for scf calculations only, not necessarily for non-scf calculations |
15:35 | giannozz |
CPV/Makefile
1.99 CPV/input.f90 1.133 CPV/make.depend 1.17 CPV/pres_ai_mod.f90 1.1 Modules/Makefile 1.76 Modules/input_parameters.f90 1.132 Modules/make.depend 1.12 Modules/pres_ai_mod.f90 1.3 Modules/read_namelists.f90 1.144 PH/Makefile 1.136 PW/Makefile 1.150 PW/make.depend 1.16 | Variables read in module pres_ai_mod have been added to input_parameters: the data is read into input_parameters and copied to module pres_ai_mod, like for all the other input variables. This allows a better separation between reading and initialization phases, removes many dependencies upon upon pres_ai_mod. Module pres_ai_mod moved to CPV where it belongs. Makefiles and dependency files updated. UNTESTED: it may or may not work.. |
11:01 | giannozz |
TODO
1.79 ifcmods.sh 1.2 includedep.sh 1.2 makedeps.sh 1.29 moduledep.sh 1.7 namedep.sh 1.2 release.sh 1.27 CPV/cg_sub.f90 1.50 CPV/compute_scf.f90 1.28 CPV/cp_autopilot.f90 1.2 CPV/cpr.f90 1.165 CPV/make.depend 1.16 D3/make.depend 1.10 Doc/users-guide.tex 1.71 install/ifcmods.sh 1.2 install/includedep.sh 1.2 install/makedeps.sh 1.29 install/moduledep.sh 1.7 install/namedep.sh 1.2 Gamma/make.depend 1.11 Modules/autopilot.f90 1.11 Modules/input_parameters.f90 1.131 Modules/make.depend 1.11 Modules/task_groups.f90 1.11 PH/cgsolve_all.f90 1.12 PH/ch_psi_all.f90 1.8 PH/gmressolve_all.f90 1.2 PH/make.depend 1.10 PH/polariz.f90 1.2 PH/setlocq.f90 1.8 PH/solve_e.f90 1.48 PP/make.depend 1.9 PP/wfdd.f90 1.7 PW/Makefile 1.149 PW/compute_scf.f90 1.49 PW/make.depend 1.15 PW/upf_to_internal.f90 1.26 PW/vpack.f90 1.6 PWCOND/make.depend 1.11 VdW/Makefile 1.10 VdW/cegterg.f90 1.2 VdW/cg_psi.f90 1.2 VdW/cgsolve_all.f90 1.2 VdW/ch_psi_all.f90 1.2 VdW/check_v_eff.f90 1.4 VdW/dv_of_drho.f90 1.2 VdW/dvpsi_e.f90 1.3 VdW/gmressolve_all.f90 1.2 VdW/h_psiq.f90 1.2 VdW/incdrhoscf.f90 1.2 VdW/make.depend 1.5 VdW/openfil_pp.f90 1.3 VdW/polariz.f90 1.2 VdW/solve_e.f90 1.4 VdW/vdw.f90 1.3 atomic/make.depend 1.11 examples/pwdiff.sh 1.7 flib/lapack_atlas.f 1.6 pwtools/bands_FS.f 1.3 | More miscellanous cleanup from Axel: - disable locales via use of LC_ALL=C in all shell scripts (which will hopefully make sorted lists more consistent between people running with different locales). - remove redundant files from PW, NMR_new, VdW, VIB; rename subroutines if their functionality is noI unchanged from the original source it was taken from. - corresponding updates to Makefiles and dependencies. - whitespace cleanups (eleminate remaining tabs). - a few more float->DBLE |
2006-12-11 | |||
16:52 | giannozz |
PH/phq_recover.f90
1.19 PH/solve_e.f90 1.47 PH/solve_e2.f90 1.15 PH/solve_linter.f90 1.54 | Restart with US PP and electric fields should be fixed now |
15:14 | giannozz |
PH/phq_recover.f90
1.18 PH/phqscf.f90 1.18 PH/solve_e.f90 1.46 PH/solve_e2.f90 1.14 PH/solve_linter.f90 1.53 | Yet another bug in phonon restart: it wasn't working if the run was
stopped after convergence of a scf loop and before the first iteration
of the next scf loop. The workaround is not smart (the scf cycle is
restarted from the beginning) but it seems to work. A better workaround
requires a complete restructuring of the restart procedure. There is still a mysterious problem with US PP: restarting during the electric field calculation produces wrong results for Z* and phonons. |
14:55 | sbraccia |
CPV/make.depend
1.15 D3/make.depend 1.9 Gamma/make.depend 1.10 Modules/make.depend 1.10 PP/make.depend 1.8 PW/make.depend 1.14 PWCOND/make.depend 1.10 VdW/make.depend 1.4 atomic/make.depend 1.10 flib/make.depend 1.7 pwtools/make.depend 1.5 | Dependencies updated. C.S. |
14:51 | sbraccia |
CPV/compute_fes_grads.f90
1.27 CPV/cpr.f90 1.164 CPV/cp_fpmd.f90 1.43 Modules/constraints_module.f90 1.44 Modules/control_flags.f90 1.59 Modules/input_parameters.f90 1.130 Modules/io_files.f90 1.33 Modules/metadyn_base.f90 1.15 Modules/metadyn_io.f90 1.9 Modules/metadyn_vars.f90 1.6 Modules/path_base.f90 1.62 Modules/path_io_routines.f90 1.38 Modules/path_opt_routines.f90 1.28 Modules/read_cards.f90 1.77 Modules/read_namelists.f90 1.143 PW/compute_fes_grads.f90 1.41 PW/compute_scf.f90 1.48 PW/dynamics_module.f90 1.17 PW/input.f90 1.193 PW/move_ions.f90 1.65 | Few improvments of image parallelization algorithm for NEB and SMD (both potential energy and free-energy calculations): now it works for local file-systems also. Variables names conflicting with fortran keywords (target) have been changed. Clean-up of meta-dynamics code. C.S. |
10:19 | giannozz |
CPV/geninv.f90
1.5 CPV/optical.f90 1.20 D3/drho_cc.f90 1.7 D3/drho_drc.f90 1.14 Modules/constants.f90 1.27 Modules/ptoolkit.f90 1.33 Modules/read_namelists.f90 1.142 PP/qexml.f90 1.4 flib/int_to_char.f90 1.2 flib/sort.f90 1.8 pwtools/dist.f 1.13 | More cleanup from Axel: - replace variables that have the names of keywords: IF (this should make the code non-compilable!), INT, SCALE. - CALL getenv -> CALL get_env (which is the only place to call getenv(). BTW, newer fortran standards now recommend to use CALL get_environment_variable, so it might be needed to have only one platform dependend place) - makefile cleanup in VIB (more consistent with subdirs, not yet perfect). - whitespace fix (avoid tabs!). |
2006-12-06 | |||
15:43 | dalcorso |
PP/compute_ppsi.f90
1.2 PP/write_p_avg.f90 1.2 | An old version of the compute_ppsi.f90 routine was committed. Bug fix in the parallel case. |
13:49 | dalcorso |
Makefile
1.125 | Small problem with make tar. |
13:13 | giannozz |
PW/read_file.f90
1.46 | No reason to have in the same routine both nsp and ntyp pointing to nsp |
10:39 | dalcorso |
PH/Makefile
1.135 PH/add_zstar_ue_us.f90 1.11 PH/compute_qdipol.f90 1.15 PH/dvpsi_e.f90 1.24 PH/phq_init.f90 1.24 PP/Makefile 1.158 PP/bands.f90 1.44 PP/compute_ppsi.f90 1.1 PP/write_p_avg.f90 1.1 PW/Makefile 1.148 PW/compute_qdipol.f90 1.1 PW/compute_qdipol_so.f90 1.1 | Added a routine that writes on file the matrix elements of the p operator. Compute_qdipol.f90 moved to the PW directory. |
2006-12-02 | |||
17:58 | giannozz |
CPV/chargedensity.f90
1.28 CPV/cp_interfaces.f90 1.7 CPV/cplib.f90 1.149 CPV/cpr.f90 1.163 CPV/init_run.f90 1.36 CPV/metaxc.f90 1.4 CPV/print_out.f90 1.63 CPV/restart.f90 1.83 CPV/smcp.f90 1.64 CPV/smd.f90 1.29 CPV/spline.f90 1.6 CPV/vol_clu.f90 1.2 Gamma/cg_readin.f90 1.34 Gamma/d2ion.f90 1.11 Gamma/dvpsi_kb.f90 1.19 Modules/input_parameters.f90 1.129 Modules/pres_ai_mod.f90 1.2 PH/ccg_psi.f90 1.2 PH/solve_e_fpol.f90 1.5 PH/symm.f90 1.3 PP/average.f90 1.26 PP/chdens.f90 1.54 PP/compute_sigma_avg.f90 1.4 PP/plotband.f90 1.24 PP/qexml.f90 1.3 PW/deriv_drhoc.f90 1.6 PW/dprojdepsilon.f90 1.20 PW/drhoc.f90 1.7 PW/gen_at_dj.f90 1.15 PW/gen_us_dj.f90 1.19 PW/kpoint_grid.f90 1.12 PW/symmetrize_at.f90 1.3 PW/vcsubs.f90 1.17 VdW/pbcg_psi.f90 1.2 VdW/solve_e.f90 1.3 atomic/add_exchange.f90 1.3 atomic/dvex.f90 1.3 atomic/outward.f90 1.3 atomic/run_test.f90 1.15 flib/more_functionals.f90 1.15 include/f_defs.h 1.19 pwtools/dynmat.f90 1.25 pwtools/ev.f90 1.2 pwtools/matdyn.f90 1.36 upftools/ncpp2upf.f90 1.17 upftools/rrkj2upf.f90 1.12 | More cleanup from Axel: - workaround for gfortran (it is sort of working) - single precision constants promoted to double precision - dfloat-> DBLE - DIMAG ->AIMAG - DCMPLX->CMPLX Note that ALL calls to dfloat, dimag, dcmplx have been added recently, since I removed all of them no more than a few months ago |
2006-12-01 | |||
14:41 | giannozz |
TODO
1.78 CPV/cp_fpmd.f90 1.42 CPV/eigs0.f90 1.16 CPV/fftdrv.f90 1.20 CPV/forces.f90 1.22 CPV/runcp.f90 1.41 CPV/smd.f90 1.28 Modules/fft_types.f90 1.16 Modules/path_opt_routines.f90 1.27 Modules/read_cards.f90 1.76 Modules/wave_base.f90 1.19 PP/bands.f90 1.43 PP/poormanwannier.f90 1.19 PP/projwfc.f90 1.61 PP/pw2casino.f90 1.36 PP/pw2wannier90.f90 1.24 PP/qexml.f90 1.2 PW/data_structure.f90 1.24 PW/divide.f90 1.6 PW/divide_class_so.f90 1.5 PW/dynamics_module.f90 1.16 PW/make_pointlists.f90 1.10 PW/realus.f90 1.13 PW/rotate_wfc_nc.f90 1.3 PW/wfcinit.f90 1.41 PWCOND/local.f90 1.15 flib/sort.f90 1.7 flib/sort_gvec.f90 1.6 pwtools/dist.f 1.12 | More patches by Axel: all occurrences of "index" replaced by "idx". "index" is an instrinsic and shouldn't be used as a variable. control-M characters removed from qexml.f90 |
2006-11-29 | |||
09:05 | giannozz |
clib/cptimer.c
1.12 | Axel's patch for times - should hopefully work on all machines |
08:40 | giannozz |
PW/Makefile
1.147 PW/ccgdiagg.f90 1.19 PW/cdiisg_nc.f90 1.5 PW/cinitcgg.f90 1.17 PW/h_1psi.f90 1.7 PW/h_1psi_nc.f90 1.3 PW/make.depend 1.13 PW/s_1psi.f90 1.9 | Some more cleanup of the noncolinear case |
2006-11-28 | |||
17:24 | giannozz |
TODO
1.77 PP/projwfc.f90 1.60 PW/allocate_wfc.f90 1.17 PW/orthoatwfc.f90 1.22 PW/pwcom.f90 1.108 PW/wfcinit.f90 1.40 | wfcatom and swfcatom have two indices also in the noncollinear case,
in analogy to evc. Apparently swfcatom_nc was used but not allocated in noncollinear calculations with LDA+U (not sure it was implemented, though) There is still something I don't understand in wfcinit: the starting wavefunctions needs to be set to 0 for n>npw at the end of the routine, while it should be sufficient to clean them at the beginning. This might be a sign that we are overwriting a zone that should not be overwritten. |
14:05 | giannozz |
flib/Makefile
1.61 | Forgot to remove iceil.o from the makefile |
08:20 | giannozz |
Modules/ptoolkit.f90
1.32 | More cleanup from Axel |
08:18 | giannozz |
flib/iceil.f90
1.5 | Unused routine deleted |
22:26 | tag QE-3-2 added | ||
2006-11-27 | |||
22:26 | sbraccia |
PW/setup.f90
1.105 | Estimator for the efficiency of the parallel diagonalizer updated to the new version of parallel Davidson (it checks the efficiency of the generalized eigensolver). C.S. |
17:00 | giannozz |
PW/Makefile
1.146 PW/ortho.f90 1.12 | Obsolete file removed |
16:04 | sbraccia |
Modules/ptoolkit.f90
1.31 | Fixed a nasty bug in the algorithm for parallel inversion of a triangular matrix. This was probably responsible for the crashes of the parallel version of Davidson. C.S. |
15:06 | giannozz |
TODO
1.76 Modules/berry_phase.f90 1.9 Modules/bfgs_module.f90 1.56 Modules/cell_base.f90 1.44 Modules/constraints_module.f90 1.43 Modules/electrons_base.f90 1.34 Modules/fft_base.f90 1.31 Modules/fft_types.f90 1.15 Modules/griddim.f90 1.13 Modules/input_parameters.f90 1.128 Modules/ions_base.f90 1.43 Modules/ions_nose.f90 1.13 Modules/printout_base.f90 1.15 Modules/random_numbers.f90 1.4 Modules/read_cards.f90 1.75 Modules/read_namelists.f90 1.141 Modules/read_upf.f90 1.6 Modules/read_uspp.f90 1.8 Modules/smallbox.f90 1.7 Modules/splinelib.f90 1.7 Modules/stick_base.f90 1.21 Modules/task_groups.f90 1.10 Modules/wave_base.f90 1.18 Modules/xml_io_base.f90 1.50 flib/iceil.f90 1.4 flib/lsda_functionals.f90 1.5 flib/more_functionals.f90 1.14 flib/ownerof.f90 1.3 flib/transto.f90 1.7 | Axel's patch: removal of unused variables, replacement of variable "index" with a less dangerous "idx" ("index" is an intrinsic: some compilers may complain, or even do strange things) |
14:42 | giannozz |
Modules/autopilot.f90
1.10 | Removed multiple prints in parallel execution (Giovanni Cantele) Removed unused variables (Axel) |
12:47 | giannozz |
Modules/wavefunctions.f90
1.10 PP/bands.f90 1.42 PW/allocate_wfc.f90 1.16 PW/c_bands.f90 1.57 PW/clean_pw.f90 1.35 PW/electrons.f90 1.125 PW/force_us.f90 1.19 PW/punch.f90 1.40 PW/pw_restart.f90 1.64 PW/restart_in_electrons.f90 1.14 PW/stres_knl.f90 1.15 PW/stres_us.f90 1.22 PW/sum_band.f90 1.47 PW/wfcinit.f90 1.39 PP/compute_sigma_avg.f90 1.3 PP/local_dos.f90 1.27 PP/local_dos1d.f90 1.16 PP/local_dos_mag.f90 1.2 PP/plan_avg.f90 1.22 PP/projwfc.f90 1.59 PP/sym_band.f90 1.10 | Wavefunctions in pwscf are stored also for the noncollinear case
as the usual two-index array evc(2*npwx,nbnd), no longer as a
different three-index array evc_nc(npwx,2,nbnd). I am not really sure that this way is better than the previous one: sometimes it is more convenient, sometimes it is less, but I think that having the same array makes easier the transition to a code that keeps everything in memory. Apologies to anybody preferring three indices: anyway the physical memory layout hasn't changed, so the transition from three-index to two-index arrays shouldn't be a major problem |
08:58 | dalcorso |
Doc/INPUT_PH
1.11 PH/dielec.f90 1.13 PH/dv_of_drho.f90 1.11 PH/phcom.f90 1.28 PH/phonon.f90 1.42 PH/phq_readin.f90 1.48 PH/solve_e.f90 1.45 | Added two flags, lrpa and lnoloc to print the dielectric constant calculated with DV_xc=0 (RPA), or with DV_H=0 and DV_xc=0. |
00:54 | sbraccia |
PW/io_rho_xml.f90
1.8 PW/pw_restart.f90 1.63 Modules/xml_io_base.f90 1.49 | Fixed another bug related to a missing communicator. C.S. |
2006-11-25 | |||
10:47 | giannozz |
CPV/make.depend
1.14 | dependencies updated |
10:45 | giannozz |
Doc/INPUT_PROJWFC
1.3 Doc/users-guide.tex 1.70 | Documentation updated |
10:34 | giannozz |
Makefile
1.124 | "make tar" saves makefiles in VIB and ifcmods.sh that should be there
Compilation for VIB fixed. This is the N-th and last time I fix a problem introduced by somebody else in VIB/: next time I will disable its testing and leave it rot. |
2006-11-24 | |||
11:51 | giannozz |
upftools/fhi2upf.f90
1.15 | Minor correction |
11:42 | giannozz |
upftools/fhi2upf.f90
1.14 | Modified to read fhi format also with abinit header |
2006-11-23 | |||
10:54 | cavazzon |
Modules/mp.f90
1.22 Modules/ptoolkit.f90 1.30 | - updates required for large simulations on Cray XD1 |
10:48 | cavazzon |
Doc/eps_man.tex
1.4 | - epsilon documentation updated, contributed by Andrea Benassi |
10:47 | cavazzon |
PP/epsilon.f90
1.6 | - last minute updates, by Andrea Benassi |
08:37 | giannozz |
PP/qexml.f90
1.1 | Added the code, written by Andrea Ferretti, that reads the QE file format (mostly) independently of the QE variables and data set - for the time being it is just added with no documentation and is not compiled |
2006-11-22 | |||
16:09 | cavazzon |
PP/epsilon.f90
1.5 | - fix for a minor bug, and updates, contributed by Andrea Benassi |
10:54 | dalcorso |
PH/add_zstar_ue.f90
1.12 PH/add_zstar_ue_us.f90 1.10 PH/compute_weight.f90 1.7 PH/zstar_eu.f90 1.20 PH/zstar_eu_us.f90 1.12 | Bug fix: US effective charges and dynamical matrix were wrong in insulators when nbnd > nelec/2. |
08:52 | giannozz |
Gamma/make.depend
1.9 PH/make.depend 1.9 PW/make.depend 1.12 PWCOND/make.depend 1.9 | dependencies updated |
08:49 | giannozz |
Doc/users-guide.tex
1.69 | Minor error fixed |
08:38 | giannozz |
PP/pw2wannier90.f90
1.23 PP/make.depend 1.7 | Removed control-M from file make.depend updated |
08:37 | giannozz |
Modules/wannier.f90
1.6 | Removed DOS end-of-line characters control-M :
they break the script that automatically finds dependencies control-M characters can be removed using: cat file-with | tr -d ^M > file-without where ^M = "control-V control-M" |
2006-11-21 | |||
00:49 | cococ |
PH/Makefile
1.134 PW/Makefile 1.145 | added pres_ai_mod.o to compile input_parameters and read_namelists
---------------------------------------------------------------------- Modified Files: PH/Makefile PW/Makefile ---------------------------------------------------------------------- |
2006-11-20 | |||
20:14 | cococ |
Doc/INPUT_CP
1.60 | added essential documentation to perform finite pressure MD simulations ---------------------------------------------------------------------- Modified Files: INPUT_CP ---------------------------------------------------------------------- |
20:11 | cococ |
Modules/Makefile
1.75 Modules/control_flags.f90 1.58 Modules/input_parameters.f90 1.127 Modules/make.depend 1.9 Modules/pres_ai_mod.f90 1.1 Modules/read_namelists.f90 1.140 | These modifications are part of the implementation of the finite pressure and surface tension calculations for isolated systems ---------------------------------------------------------------------- Modified Files: Makefile control_flags.f90 input_parameters.f90 make.depend read_namelists.f90 Added Files: pres_ai_mod.f90 ---------------------------------------------------------------------- |
20:09 | cococ |
CPV/Makefile
1.98 CPV/cplib.f90 1.148 CPV/cpr.f90 1.162 CPV/gradrho.f90 1.1 CPV/mainvar.f90 1.22 CPV/make.depend 1.13 CPV/print_out.f90 1.62 CPV/vol_clu.f90 1.1 | These modifications are added to enable the computation of the "quantum Volume" and the "quantum surface" of an islated system to perform finite pressure and/or finite surface tension MD simulations. For details look PRL 94 145501 ('05). |
16:45 | giannozz |
PW/input.f90
1.192 PW/setup.f90 1.104 | Subspace parallel diagonalization disabled unless one specifies diagonalization='david+para' . This is a temporary fix until the reason for weird crashes is clarified |
16:44 | giannozz |
Doc/users-guide.tex
1.68 | Version number in manual updated |
16:25 | giannozz |
examples/example23/run_example
1.4 examples/example23/reference/h2o.efield.out 1.20 examples/example23/reference/h2o.wannier.out 1.18 | Updated example for wannier function dynamics, by Manu |
10:28 | giannozz |
flib/sph_bes.f90
1.15 | Yet another glitch in the spherical bessel functions: if l==0, there can be a 0^0 situation if r(1) = 0 - Thanks to Givanni Cantele and his alphas to point out this problem |
10:27 | giannozz |
Modules/mp.f90
1.21 | In pwscf "mp_start" is not called in serial execution, but mp_end is.
Since mp_end deallocates some counters that are allocated by mp_start,
error messages or even crashes may result. As a temporary fix, mp_end
checks if the counters are allocated before trying to deallocate them. A better fix is to decide once and for all if the serial executable should follow a different path (as it does in pwscf due to the many #ifdef PARA) or the same path (as it does in cp) with respect to the serial executable |
08:27 | degironc |
Makefile
1.123 | I removed the following items from the list used to generate a tarball
> ifcmods.sh cvs2cl.pl ChangeLog ChangeLog.html \
They appear not to present in the repository and
"make tar" command crashes not finding them. Actually ifcmods.sh, cvs2cl.pl, cvs2html.pl do exist in the repository but are not checked out unless explicitely updated ... Does any one know why ? stefano |
2006-11-19 | |||
04:55 | sbraccia |
PW/pw_restart.f90
1.62 | Added a few missing communicators that were making neb to crash when run with images parallelization. C.S. |
2006-11-17 | |||
13:33 | giannozz |
PW/sgama.f90
1.14 PW/smallg_q.f90 1.10 | nr1,nr2,nr3 not used in smallg_q (Nathalie) |
13:33 | giannozz |
flib/more_functionals.f90
1.13 | The NEC may not like SX as a fortran variable: it is preprocessed to ssomething else (Nathalie) |
2006-11-16 | |||
08:05 | giannozz |
flib/lapack_atlas.f
1.5 | Added missing lapack routines |
00:44 | kkudin |
PW/forces.f90
1.24 | Termination due to the SCF correction needs some work. BFGS has to pull out such data, and stop gracefully - Kostya |
00:43 | kkudin |
CPV/cpr.f90
1.161 | Sync lambda and lambdap at each step - Kostya |
2006-11-15 | |||
23:43 | kkudin |
TODO
1.75 PH/phqscf.f90 1.17 PH/solve_e.f90 1.44 PH/solve_e2.f90 1.13 PH/solve_e_fpol.f90 1.4 PH/solve_linter.f90 1.52 | Added prefix.EXIT feature to the PH program - Kostya |
18:29 | giannozz |
Doc/BUGS
1.29 | Minor update |
18:29 | giannozz |
PP/punch_plot.f90
1.32 | Case plot_num=11 was not working (incorrect call to v_h) |
18:27 | giannozz |
PW/v_of_rho.f90
1.29 | The potential V in v_h should be INTENT(INOUT), not OUT |
16:13 | dalcorso |
PW/divide_class.f90
1.6 | Bug fix: Some names of the representations of D_4h were wrong. |
2006-11-14 | |||
22:49 | sbraccia |
PW/forces.f90
1.23 | Added a check to ensure that, in the case of a bfgs relaxation, the error on the forces due to lack of self-consistency is small enough. C.S. |
20:10 | sbraccia |
Modules/clocks.f90
1.23 | Added processor id (mpime) for traceback in the parallel case. C.S. |
20:08 | sbraccia |
PW/realus.f90
1.12 | Fixed a couple of uninitialized variables. Rough-estimate for the number of points in each box made larger. C.S. |
17:11 | giannozz |
configure
1.143 configure.ac 1.125 install/configure 1.143 install/configure.ac 1.125 | Updated configure for SX6 (Guido) |
15:36 | giannozz |
PW/restart_in_ions.f90
1.18 VdW/eff_pot.f90 1.3 PH/find_mode_sym.f90 1.5 | Alpha compilation errors, courtesy of Giovanni Cantele |
15:28 | giannozz |
examples/example15/README
1.3 | Obsolete README replaced by an essential but updated one |
2006-11-13 | |||
22:20 | cavazzon |
Modules/ptoolkit.f90
1.29 | - alternative driver for para_zgemm that works on XD1. |
22:17 | cavazzon |
Modules/mp.f90
1.20 | - error codes updated - added more communication statics counters, now only for testing and profiling on XD1 |
22:10 | cavazzon |
Modules/clocks.f90
1.22 | - added poor man trace, useful for debugging can be enabled defining the preprocessing macro __TRACE in the make.sys file |
21:07 | sbraccia |
PW/electrons.f90
1.124 | Fixed a bug in the calculation of homo-lumo eigenvalues for systems with a single occupied spin channel (H2+, for instance) and nelup/neldw specified in the input. C.S. |
2006-11-10 | |||
17:23 | dalcorso |
PW/gen_us_dj.f90
1.18 | A clock in the wrong position. |
2006-11-09 | |||
23:07 | cavazzon |
CPV/wannier.f90
1.29 CPV/wf.f90 1.45 | - added new version of wannier cp code, contributed by Young-Su Lee |
23:06 | cavazzon |
Modules/printout_base.f90
1.14 | - added files .spr .wfc for wannier function code |
2006-11-08 | |||
09:11 | giannozz |
examples/example01/reference/al.band.cg.out
1.15 examples/example01/reference/al.band.david.out 1.16 examples/example01/reference/al.scf.cg.out 1.14 examples/example01/reference/al.scf.david.out 1.14 examples/example01/reference/cu.band.cg.out 1.15 examples/example01/reference/cu.band.david.out 1.16 examples/example01/reference/cu.bands.out 1.3 examples/example01/reference/cu.scf.cg.out 1.13 examples/example01/reference/cu.scf.david.out 1.14 examples/example01/reference/ni.band.cg.out 1.15 examples/example01/reference/ni.band.david.out 1.16 examples/example01/reference/ni.scf.cg.out 1.13 examples/example01/reference/ni.scf.david.out 1.14 examples/example01/reference/si.band.cg.out 1.15 examples/example01/reference/si.band.david.out 1.16 examples/example01/reference/si.bands.out 1.3 examples/example01/reference/si.scf.cg.out 1.14 examples/example01/reference/si.scf.david.out 1.14 examples/example02/reference/c.phG.out 1.12 examples/example02/reference/c.scf.out 1.14 examples/example02/reference/ni.nscf.out 1.14 examples/example02/reference/ni.phX.out 1.13 examples/example02/reference/ni.scf.out 1.14 examples/example02/reference/si.nscfX.out 1.14 examples/example02/reference/si.nscfXsingle.out 1.14 examples/example02/reference/si.phG.out 1.12 examples/example02/reference/si.phX.out 1.12 examples/example02/reference/si.phXsingle.out 1.12 examples/example02/reference/si.scf.out 1.14 examples/example03/reference/al001.mm.out 1.18 examples/example03/reference/al001.rx.out 1.16 examples/example03/reference/co.rx.out 1.15 examples/example04/reference/si.md2.out 1.15 examples/example04/reference/si.md2_G3X.out 1.15 examples/example04/reference/si.md8.out 1.15 examples/example05/reference/si.band.out 1.14 examples/example05/reference/si.pp_rho.out 1.13 examples/example05/reference/si.scf.out 1.14 examples/example06/reference/alas.freq 1.12 examples/example06/reference/alas.ph.out 1.14 examples/example06/reference/alas.phdos 1.12 examples/example06/reference/alas.scf.out 1.15 examples/example06/reference/matdyn.modes 1.12 examples/example07/reference/al.elph.out 1.15 examples/example07/reference/al.scf.fit.out 1.5 examples/example07/reference/al.scf.out 1.15 examples/example07/reference/lambda 1.5 examples/example08/reference/ni.dos.out 1.14 examples/example08/reference/ni.pdos.out 1.12 examples/example08/reference/ni.scf.out 1.14 examples/example09/reference/ch4.nm.out 1.3 examples/example09/reference/ch4.scf.out 1.3 examples/example09/reference/dynmat.out 1.5 examples/example09/reference/sih4.nm.out 1.11 examples/example09/reference/sih4.scf.out 1.13 examples/example10/reference/BP.out 1.14 examples/example10/reference/chg.out 1.14 examples/example11/reference/O.out 1.16 examples/example11/reference/O_gamma.out 1.13 examples/example11/reference/al.out 1.15 examples/example12/reference/AlwireAl.cond.out 1.12 examples/example12/reference/AlwireH.cond.out 1.13 examples/example12/reference/AlwireH.scf.out 1.16 examples/example12/reference/al.cond.out 1.12 examples/example12/reference/al.scf.out 1.16 examples/example12/reference/alwire.cond.out 1.12 examples/example12/reference/alwire.scf.out 1.16 examples/example12/reference/alwire1.scf.out 1.12 examples/example12/reference/bands.al.co 1.12 examples/example12/reference/bands.al.im 1.12 examples/example12/reference/bands.alwire.im 1.12 examples/example12/reference/bands.ni_down.im 1.12 examples/example12/reference/ni.cond.out 1.12 examples/example12/reference/ni.scf.out 1.16 examples/example13/reference/cu.band.out 1.16 examples/example13/reference/cu.cg.out 1.16 examples/example13/reference/cu.scf.out 1.15 examples/example13/reference/fe.angl.out 1.16 examples/example13/reference/fe.band.out 1.16 examples/example13/reference/fe.pen.out 1.17 examples/example13/reference/fe.scf.out 1.16 examples/example13/reference/fe.total.out 1.13 examples/example13/reference/ni.band.out 1.16 examples/example13/reference/ni.scf.out 1.16 examples/example13/reference/o2.relax.out 1.17 examples/example14/reference/si.anh_G 1.12 examples/example14/reference/si.anh_X 1.12 examples/example14/reference/si.d3G.out 1.13 examples/example14/reference/si.d3X.out 1.13 examples/example14/reference/si.nscf.out 1.13 examples/example14/reference/si.phG.out 1.11 examples/example14/reference/si.phX.out 1.11 examples/example14/reference/si.scf.out 1.13 examples/example15/reference/alas.dynG 1.9 examples/example15/reference/alas.ph.out 1.7 examples/example15/reference/alas.scf.out 1.14 examples/example16/reference/AlAs110.pp_stm+.out 1.12 examples/example16/reference/AlAs110.pp_stm-.out 1.12 examples/example16/reference/AlAs110re.nonscf.out 1.14 examples/example16/reference/AlAs110re.scf.out 1.15 examples/example17/reference/H2+H-cp.axsf 1.3 examples/example17/reference/H2+H-cp.dat 1.3 examples/example17/reference/H2+H-cp.int 1.3 examples/example17/reference/H2+H-cp.out 1.4 examples/example17/reference/H2+H-cp.path 1.4 examples/example17/reference/H2+H-cp.xyz 1.3 examples/example17/reference/H2+H.axsf 1.17 examples/example17/reference/H2+H.dat 1.18 examples/example17/reference/H2+H.int 1.17 examples/example17/reference/H2+H.out 1.20 examples/example17/reference/H2+H.path 1.16 examples/example17/reference/H2+H.xyz 1.17 examples/example17/reference/asymmetric_H2+H.dat 1.16 examples/example17/reference/asymmetric_H2+H.out 1.20 examples/example17/reference/asymmetric_H2+H.path 1.16 examples/example17/reference/symmetric_H2+H.out 1.20 examples/example17/reference/symmetric_H2+H.path 1.16 examples/example18/reference/sio2.cp.restart.out 1.6 examples/example18/reference/sio2.cp.start.out 1.8 examples/example18/reference/sio2.vc-cp.out 1.9 examples/example18/reference/sio2.vc-cp.restart.out 1.9 examples/example19/reference/h2o-mol1.out 1.18 examples/example19/reference/h2o-mol2.out 1.19 examples/example19/reference/h2o-mol3.out 1.19 examples/example20/reference/nh3.out 1.18 examples/example21/reference/h2o-32.out 1.13 examples/example21/reference/h2o-64.out 1.12 examples/example22/reference/bands.pt.im 1.7 examples/example22/reference/pt.bands.out 1.3 examples/example22/reference/pt.cond.out 1.10 examples/example22/reference/pt.cond_t.out 1.4 examples/example22/reference/pt.nscf.out 1.17 examples/example22/reference/pt.scf.out 1.17 examples/example22/reference/pt.tet.out 1.12 examples/example22/reference/pt4.out 1.4 examples/example23/reference/h2o.efield.out 1.19 examples/example23/reference/h2o.wannier.out 1.17 examples/example24/reference/quartz.efg.out 1.9 examples/example24/reference/quartz.scf.out 1.12 examples/example25/reference/feo_LDA.out 1.15 examples/example25/reference/feo_LDA_again.out 1.15 examples/example25/reference/feo_standard.out 1.15 examples/example25/reference/feo_user_ns.out 1.15 examples/example25/reference/feo_wannier.out 1.15 examples/example25/reference/pmw.out 1.13 examples/example26/reference/smd1.out 1.10 examples/example26/reference/smd2.out 1.10 examples/example26/reference/smd3.out 1.10 examples/example26/reference/smd4.out 1.10 examples/example26/reference/smd5.out 1.10 examples/example26/reference/smd6.out 1.10 examples/example26/reference/smd7.out 1.10 examples/example27/reference/c4h6.cp.metaGGA.out 1.8 examples/example28/reference/metadyn-cp-T=300K.out 1.6 examples/example28/reference/metadyn-cp.out 1.17 examples/example28/reference/metadyn-pw.axsf 1.11 examples/example28/reference/metadyn-pw.out 1.13 examples/example29/reference/si2.ensemble-dyn.out 1.8 examples/example30/reference/mgo.cp.cg.efield.out 1.8 examples/example30/reference/mgo.cp.cg.out 1.8 examples/example30/reference/mgo.cp.damp.efield.out 1.8 examples/example31/reference/si.scf.efield.out 1.5 examples/example31/reference/si.scf.efield2.out 1.5 examples/example31/reference/si.scf.out 1.5 examples/example32/reference/h2o.cp.out 1.6 examples/example32/reference/h2o.vib.analysis 1.5 examples/example33/reference/ch4.fpol.out 1.6 examples/example33/reference/ch4.scf.out 1.5 examples/example34/reference/ch4.scf.out 1.5 examples/example34/reference/ch4.vdw.out 1.5 | Examples updated - please verify if everything is good |
08:27 | giannozz |
iotk/include/iotk_config.h
1.8 iotk/src/iotk_scan.f90 1.4 iotk/src/iotk_scan.spp 1.4 | Workaround for iotk on Nec (Guido) |
08:21 | giannozz |
PH/phq_recover.f90
1.17 PH/solve_e.f90 1.43 PH/solve_e2.f90 1.12 PH/solve_e_fpol.f90 1.3 PH/solve_linter.f90 1.51 | Documentation (sort of) for restart procedure added to phq_recover Restart in solve_e_fpol disabled (couldn't work) Restart from raman calculation modified so that if restarting from a raman+phonon calculation might work - completely untested |
08:18 | giannozz |
Doc/README
1.12 Doc/README.XT3 1.1 Doc/users-guide.tex 1.67 | Minor documentation update |
08:15 | giannozz |
README.install
1.32 configure 1.142 configure.ac 1.124 install/configure 1.142 install/configure.ac 1.124 | Yesterday's changes to configure were not that smart after all: changing cross_compilation may have unexpected side effects. Now ranlib is set to echo only if a true corss compilation is performed |
2006-11-07 | |||
16:02 | giannozz |
Makefile
1.122 README.configure 1.11 README.install 1.31 configure 1.141 configure.ac 1.123 install/configure 1.141 install/configure.ac 1.123 | Configure for Nec SX6 (courtesy of Guido Roma) Minor configure problem: do not load lapack if acml is present on AMD with pgf90 compiler Documentation update Makefile: save cvs2cl.pl script |
2006-11-06 | |||
15:21 | giannozz |
clib/cptimer.c
1.11 clib/memstat.c 1.17 | Patches by Axel for Cray XT3 weirdness |
2006-11-05 | |||
23:50 | degironc |
Modules/wannier.f90
1.5 PP/pw2wannier90.f90 1.22 examples/WAN90_example/README 1.1 examples/WAN90_example/run_example 1.1 examples/WAN90_example/reference/diamond.lib.chk 1.1 examples/WAN90_example/reference/diamond.lib.win 1.1 examples/WAN90_example/reference/diamond.lib.wout 1.1 examples/WAN90_example/reference/diamond.lib_um.dat 1.1 examples/WAN90_example/reference/diamond.nscf.in 1.1 examples/WAN90_example/reference/diamond.nscf.out 1.1 examples/WAN90_example/reference/diamond.pw2wan.lib.in 1.1 examples/WAN90_example/reference/diamond.pw2wan.lib.out 1.1 examples/WAN90_example/reference/diamond.pw2wan.sa.in 1.1 examples/WAN90_example/reference/diamond.pw2wan.sa.out 1.1 examples/WAN90_example/reference/diamond.sa.amn 1.1 examples/WAN90_example/reference/diamond.sa.chk 1.1 examples/WAN90_example/reference/diamond.sa.eig 1.1 examples/WAN90_example/reference/diamond.sa.mmn 1.1 examples/WAN90_example/reference/diamond.sa.nnkp 1.1 examples/WAN90_example/reference/diamond.sa.win 1.1 examples/WAN90_example/reference/diamond.sa.wout 1.1 examples/WAN90_example/reference/diamond.sa_um.dat 1.1 examples/WAN90_example/reference/diamond.scf.in 1.1 examples/WAN90_example/reference/diamond.scf.out 1.1 | updated pw2wannier90 interface. WAN90_example added. stand-alone mode is working, library mode needs to be fixed. |
03:02 | degironc |
PW/close_files.f90
1.8 PW/dndepsilon.f90 1.22 PW/force_hub.f90 1.23 PW/openfil.f90 1.32 PW/orthoatwfc.f90 1.21 | new unit (iunat) contains at.wfc. read at.wfc. instead of computing them when calculating LDA+U forces and stress. |
02:47 | degironc |
Modules/io_files.f90
1.32 PP/openfil_pp.f90 1.9 PP/poormanwannier.f90 1.18 PP/projwfc.f90 1.58 PW/c_bands.f90 1.56 PW/close_files.f90 1.7 PW/dndepsilon.f90 1.21 PW/force_hub.f90 1.22 PW/new_ns.f90 1.22 PW/openfil.f90 1.31 PW/orthoatwfc.f90 1.20 PW/wfcinit.f90 1.38 VdW/check_v_eff.f90 1.3 VdW/openfil_pp.f90 1.2 | unit name change: iunat => iunsat (it contains S * atomic wfc) |
02:36 | degironc |
atomic/Makefile
1.35 atomic/all_electron.f90 1.8 atomic/c6_dft.f90 1.1 atomic/c6_tfvw.f90 1.5 atomic/make.depend 1.9 atomic_doc/vdw-in-tfvw/test.job 1.3 | calculation of C6 vdW coefficent using the full dft response function added |
2006-11-04 | |||
15:05 | dalcorso |
PW/divide_class.f90
1.5 PWCOND/init_orbitals.f90 1.8 | Bug fix: pwcond was not working with multi-projector norm conserving pseudo-potentials. Small change in divide_class. |
2006-11-03 | |||
15:53 | dalcorso |
PP/plotband.f90
1.23 PW/divide_class.f90 1.4 | Bug fix: the plot of the bands within a given energy range was not correct in some cases. Added alternative names for the C_4v representations. |
12:25 | giannozz |
Doc/BUGS
1.28 Doc/restart 1.4 | Documentation updated |
12:21 | giannozz |
CPV/init.f90
1.34 CPV/pseudopot_sub.f90 1.2 CPV/read_pseudo.f90 1.56 Modules/read_uspp.f90 1.7 Modules/uspp.f90 1.19 PH/compute_qdipol.f90 1.14 PW/bp_calc_btq.f90 1.17 PW/dqvan2.f90 1.15 PW/init_paw_1.f90 1.12 PW/init_us_1.f90 1.37 PW/qvan2.f90 1.18 PW/realus.f90 1.11 PW/upf_to_internal.f90 1.25 | Symmetric indices of variable qfunc, holding the Q(r) functions in
Ultrasoft PPs, merged into a single index. The logic of the index
should be the same as for the other USPP_related variables. Tested
for UPF format, should work for old van and rrkjus formats as well,
but I haven't tested it (tests very welcome). Why? with default static dimensions, qfunc took 40Mb. Some compilers (e.g. g95) store a copy of statically dimensioned arrays in objects and executables, so 'make all' produced *.x for 1Gb or so ... Apart from this, wasting nonscalable memory should be avoided anyway in massively parallel machines. |
12:09 | giannozz |
Makefile
1.121 TODO 1.74 make.sys.in 1.34 release.sh 1.26 install/make.sys.in 1.34 | No more configure.old, update of the script for producing the release (which still requires way too many things to run), minor doc updates |
09:55 | giannozz |
configure
1.140 configure.ac 1.122 install/configure 1.140 install/configure.ac 1.122 | Yet another configure glitch: missing $ in variable name. As a consequence, internal blas were not loaded when needed. Note that the large change in configure is due to the different version of autoconf, not to the 1-character change in configure.ac |
09:29 | fratesi |
examples/example08/run_example
1.6 | file name: kvecs_FS,out -> kvecs_FS.out (GF) |
09:09 | giannozz |
Modules/clocks.f90
1.21 | Printout of wall time was not working in some cases |
2006-11-01 | |||
18:47 | degironc |
examples/example03/run_example
1.7 | run_example made consistent with README file in example03. reference file not updated as they are identical (except for ryd->Ry and ibrav 1->0) |
2006-10-31 | |||
13:34 | giannozz |
PP/projwfc.f90
1.57 | Removed DOS characters ctrl-M (likely the source of compilation problem) |
2006-10-30 | |||
14:36 | giannozz |
PP/projwfc.f90
1.56 | Andrea Ferretti's changes: projections are written on to a XML file |
14:16 | giannozz |
Modules/clocks.f90
1.20 | Incorrect printing of wall times in some cases |
2006-10-29 | |||
23:20 | sbraccia |
configure
1.139 configure.ac 1.121 make.sys.in 1.33 install/configure 1.139 install/configure.ac 1.121 install/make.sys.in 1.33 | INCLUDEFFTW environment variable was not properly used. Added the possibility to set PGPLOT_LIBS environment variable. C.S. |
2006-10-26 | |||
13:52 | dalcorso |
PWCOND/do_cond.f90
1.22 PWCOND/write_states.f90 1.2 | Write_states now writes also the charge of spinor wavefunctions. |
09:45 | dalcorso |
PWCOND/init_orbitals.f90
1.7 | Bug fix: the noncolinear pwcond was not working with scalar relativistic norm conserving PP. |
2006-10-25 | |||
18:40 | giannozz |
PH/solve_e.f90
1.42 PH/solve_e_fpol.f90 1.2 PH/solve_linter.f90 1.50 | Minor format changes |
17:19 | umari |
CPV/ensemble_dft.f90
1.12 | If eDFT prints on screen infos P.U. |
16:28 | giannozz |
Modules/version.f90
1.12 | Updated |
16:27 | giannozz |
Modules/read_namelists.f90
1.139 PW/input.f90 1.191 | Remove some checks that prevented usage of input variables tot_magnetization and multiplicity |
15:35 | dalcorso |
PWCOND/Makefile
1.97 PWCOND/allocate_cond.f90 1.11 PWCOND/compbs.f90 1.11 PWCOND/condcom.f90 1.11 PWCOND/transmit.f90 1.16 PWCOND/write_states.f90 1.1 | Experimental: pwcond calculates the scattering and Bloch states on a 3D-FFT mesh and writes them in a file readable by the pp programs. |
13:43 | giannozz |
Modules/clocks.f90
1.19 | Elapsed (wall) time is printed at the end together with CPU time |
12:28 | giannozz |
PH/dhdrhopsi.f90
1.8 | Minor corrections ot Raman output |
2006-10-24 | |||
17:42 | umari |
CPV/inner_loop.f90
1.19 | Bug eliminated inside inner cycle,
for eDFT P.U. |
16:47 | giannozz |
PH/davcio_drho.f90
1.13 PH/dhdrhopsi.f90 1.7 PH/solve_e.f90 1.41 PH/solve_linter.f90 1.49 | Better fix: davcio_drho writes and reads from a single task |
15:59 | smogunov |
examples/example12/reference/AlwireAl.cond.out
1.11 examples/example12/reference/AlwireH.scf.out 1.15 examples/example12/reference/al.scf.out 1.15 examples/example12/reference/alwire.scf.out 1.15 examples/example12/reference/alwire1.scf.out 1.11 examples/example12/reference/ni.scf.out 1.15 | Reference files of Ex. 12 have been modified according to the recent change in pwcond. A. Smogunov. |
12:24 | giannozz |
flib/lapack_all.f
1.4 PW/Makefile 1.144 PW/estimate.f90 1.6 | Unused routine removed |
12:10 | giannozz |
PH/solve_e.f90
1.40 PH/solve_linter.f90 1.48 | There was a bug in Raman calculation (and whenever a file with delta rho was desired) with pools: a unit open only for the node performing I/O (ionode) was needed by the first process of each pool. Temporary fix: open the unit when is needed. Better fix: read/write from I/O node, broadcast what is read to all pools. |
08:25 | dalcorso |
PW/add_efield.f90
1.16 | Bug fix: in some cases the electric field correction to the energy was wrong. |
2006-10-23 | |||
22:27 | cavazzon |
CPV/pseudotab_base.f90
1.6 | - removing unused old module |
22:25 | cavazzon |
CPV/gsmesh.f90
1.12 | - removing obsolete module/subroutine |
22:22 | cavazzon |
CPV/fnl.f90
1.6 | - removing obsolete module/subroutine |
14:09 | giannozz |
Gamma/Makefile
1.132 Gamma/cg_summary.f90 1.7 | Unused routine removed |
14:00 | giannozz |
PW/Makefile
1.143 PW/c_gemm.f90 1.7 PW/linmin.f90 1.7 PW/s_gemm.f90 1.5 PW/show_memory.f90 1.5 PW/updathes.f90 1.6 | unused/obsolete routines removed |
13:34 | giannozz |
PW/Makefile
1.142 PW/hinit0.f90 1.15 PW/read_conf_from_file.f90 1.20 PW/swap.f90 1.5 | Too many swapping routines around |
12:32 | giannozz |
CPV/cp_fpmd.f90
1.41 D3/d3_summary.f90 1.18 D3/set_efsh.f90 1.11 Modules/bfgs_module.f90 1.55 PH/ef_shift.f90 1.13 PH/phq_summary.f90 1.21 PP/do_initial_state.f90 1.6 PW/dynamics_module.f90 1.15 PW/move_ions.f90 1.64 PW/set_rhoc.f90 1.21 PW/stress.f90 1.15 PW/summary.f90 1.46 PW/vcsmd.f90 1.30 atomic/atomic_paw.f90 1.8 atomic/write_results.f90 1.15 atomic/write_resultsps.f90 1.9 | Shorthand for Rydberg is Ry, not ryd |
12:31 | giannozz |
flib/xerbla.f
1.1 | May be useful to have a copy in case of trouble with libraries |
11:09 | giannozz |
flib/lapack_all.f
1.3 flib/lapack_atlas.f 1.4 | Some routines needed by atlas (hopefully) moved where they should be |
10:34 | giannozz |
flib/lapack_atlas.f
1.3 | Unused routines removed |
09:42 | dalcorso |
PW/electrons.f90
1.123 | The electric field correction energy added to the Harris-Foulkes estimate. |
2006-10-21 | |||
15:09 | dalcorso |
PH/find_mode_sym.f90
1.4 PW/divide_class.f90 1.3 PW/divide_class_so.f90 1.4 | Symmetry analysis was not working for a D_2h point group with rotation axis not coincident with the coordinate axis. |
2006-10-20 | |||
17:28 | giannozz |
Doc/users-guide.tex
1.66 | Documentation updated |
14:14 | giannozz |
PW/compute_scf.f90
1.47 PW/punch.f90 1.39 PW/pw_restart.f90 1.61 | charge density no longer written to file during non-scf calculation One bad call to punch removed, one fixed |
2006-10-19 | |||
21:17 | giannozz |
TODO
1.73 configure 1.138 configure.ac 1.120 makedeps.sh 1.28 install/configure 1.138 install/configure.ac 1.120 install/makedeps.sh 1.28 | Better detection of atlas libraries script makedeps.sh accepts a directory as argument |
16:58 | cavazzon |
CPV/cp_restart.f90
1.78 Modules/xml_io_base.f90 1.48 PW/pw_restart.f90 1.60 | - Change in the restart layout!
- Incoherences between gk-vectors and wfc-component eliminated,
now collected wfc components are stored in the same order
of gk-vectors. This will also save disk space.
- Some TAGS in data-file changed. WARNING THE NEW LAYOUT IS NOT BACKWARD COMPATIBLE! |
09:59 | smogunov |
PWCOND/transmit.f90
1.15 | Output of transmission eigenchannels is disabled in a test case of the perfect conductor (all channels have transmission 1). A. Smogunov |
09:16 | giannozz |
Doc/BUGS
1.27 Doc/INPUT_PW 1.85 Doc/users-guide.tex 1.65 | Documentation updated |
2006-10-18 | |||
16:34 | giannozz |
flib/latgen.f90
1.9 | case ibrav=13 fixed (once again) following suggestion by Yingli Niu. The "box" has 'a' axis along x ; 'b' axis on the xy plane at angle gamma with 'a' axis ( cos(gamma)=celldm(4) ) ; 'c' axis along z . Primitive vectors a1 and a3 point to the centers of the c-a faces (z<0 and z>0 respectively); vector a2 is along 'b' |
16:29 | dalcorso |
PWCOND/do_cond.f90
1.21 | Another check for previous commit. |
16:04 | dalcorso |
PWCOND/scatter_forw.f90
1.12 | Missing check in previous commit. |
15:37 | dalcorso |
PWCOND/Makefile
1.96 PWCOND/allocate_cond.f90 1.10 PWCOND/compbs.f90 1.10 PWCOND/condcom.f90 1.10 PWCOND/do_cond.f90 1.20 PWCOND/init_gper.f90 1.6 PWCOND/local.f90 1.14 PWCOND/scatter_forw.f90 1.11 | Experimental feature: pwcond is used to calculate the propagating Bloch states in all points of the FFT mesh, not just in the first and last planes. |
2006-10-17 | |||
09:09 | giannozz |
examples/example01/reference/al.band.cg.out
1.14 examples/example01/reference/al.band.david.out 1.15 examples/example01/reference/al.scf.cg.out 1.13 examples/example01/reference/al.scf.david.out 1.13 examples/example01/reference/cu.band.cg.out 1.14 examples/example01/reference/cu.band.david.out 1.15 examples/example01/reference/cu.bands.out 1.2 examples/example01/reference/cu.scf.cg.out 1.12 examples/example01/reference/cu.scf.david.out 1.13 examples/example01/reference/ni.band.cg.out 1.14 examples/example01/reference/ni.band.david.out 1.15 examples/example01/reference/ni.scf.cg.out 1.12 examples/example01/reference/ni.scf.david.out 1.13 examples/example01/reference/si.band.cg.out 1.14 examples/example01/reference/si.band.david.out 1.15 examples/example01/reference/si.bands.out 1.2 examples/example01/reference/si.scf.cg.out 1.13 examples/example01/reference/si.scf.david.out 1.13 examples/example02/reference/c.phG.out 1.11 examples/example02/reference/c.scf.out 1.13 examples/example02/reference/ni.nscf.out 1.13 examples/example02/reference/ni.phX.out 1.12 examples/example02/reference/ni.scf.out 1.13 examples/example02/reference/si.nscfX.out 1.13 examples/example02/reference/si.nscfXsingle.out 1.13 examples/example02/reference/si.phG.out 1.11 examples/example02/reference/si.phX.out 1.11 examples/example02/reference/si.phXsingle.out 1.11 examples/example02/reference/si.scf.out 1.13 examples/example03/reference/al001.mm.out 1.17 examples/example03/reference/al001.rx.out 1.15 examples/example03/reference/co.rx.out 1.14 examples/example04/reference/si.md2.out 1.14 examples/example04/reference/si.md2_G3X.out 1.14 examples/example04/reference/si.md8.out 1.14 examples/example05/reference/si.band.out 1.13 examples/example05/reference/si.pp_rho.out 1.12 examples/example05/reference/si.scf.out 1.13 examples/example05/reference/sibands.dat 1.6 examples/example05/reference/sibands.ps 1.8 examples/example06/reference/alas.freq 1.11 examples/example06/reference/alas.ph.out 1.13 examples/example06/reference/alas.phdos 1.11 examples/example06/reference/alas.scf.out 1.14 examples/example06/reference/matdyn.modes 1.11 examples/example07/reference/al.elph.out 1.14 examples/example07/reference/al.scf.fit.out 1.4 examples/example07/reference/al.scf.out 1.14 examples/example07/reference/lambda 1.4 examples/example08/reference/ni.dos 1.7 examples/example08/reference/ni.dos.out 1.13 examples/example08/reference/ni.fs.bxsf 1.4 examples/example08/reference/ni.pdos.out 1.11 examples/example08/reference/ni.pdos_atm#1(Ni)_wfc#1(s) 1.9 examples/example08/reference/ni.pdos_atm#1(Ni)_wfc#2(d) 1.9 examples/example08/reference/ni.pdos_tot 1.7 examples/example08/reference/ni.scf.out 1.13 examples/example09/reference/ch4.nm.out 1.2 examples/example09/reference/ch4.scf.out 1.2 examples/example09/reference/dynmat.out 1.4 examples/example09/reference/sih4.dyn.out 1.9 examples/example09/reference/sih4.nm.out 1.10 examples/example09/reference/sih4.scf.out 1.12 examples/example10/reference/BP.out 1.13 examples/example10/reference/chg.out 1.13 examples/example11/reference/O.out 1.15 examples/example11/reference/O_gamma.out 1.12 examples/example11/reference/al.out 1.14 examples/example12/reference/AlwireAl.cond.out 1.10 examples/example12/reference/AlwireH.cond.out 1.12 examples/example12/reference/AlwireH.scf.out 1.14 examples/example12/reference/al.cond.out 1.11 examples/example12/reference/al.scf.out 1.14 examples/example12/reference/alwire.cond.out 1.11 examples/example12/reference/alwire.scf.out 1.14 examples/example12/reference/alwire1.scf.out 1.10 examples/example12/reference/bands.al.co 1.11 examples/example12/reference/bands.al.im 1.11 examples/example12/reference/bands.al.re 1.5 examples/example12/reference/bands.alwire.co 1.4 examples/example12/reference/bands.alwire.im 1.11 examples/example12/reference/bands.alwire.re 1.7 examples/example12/reference/bands.ni_down.co 1.5 examples/example12/reference/bands.ni_down.im 1.11 examples/example12/reference/bands.ni_down.re 1.7 examples/example12/reference/ni.cond.out 1.11 examples/example12/reference/ni.scf.out 1.14 examples/example12/reference/trans.alwireh 1.9 examples/example13/reference/cu.band.out 1.15 examples/example13/reference/cu.cg.out 1.15 examples/example13/reference/cu.scf.out 1.14 examples/example13/reference/fe.angl.out 1.15 examples/example13/reference/fe.band.out 1.15 examples/example13/reference/fe.pen.out 1.16 examples/example13/reference/fe.scf.out 1.15 examples/example13/reference/fe.total.out 1.12 examples/example13/reference/ni.band.out 1.15 examples/example13/reference/ni.scf.out 1.15 examples/example13/reference/o2.relax.out 1.16 examples/example14/reference/si.anh_G 1.11 examples/example14/reference/si.anh_X 1.11 examples/example14/reference/si.d3G.out 1.12 examples/example14/reference/si.d3X.out 1.12 examples/example14/reference/si.nscf.out 1.12 examples/example14/reference/si.phG.out 1.10 examples/example14/reference/si.phX.out 1.10 examples/example14/reference/si.scf.out 1.12 examples/example15/reference/alas.dynG 1.8 examples/example15/reference/alas.ph.out 1.6 examples/example15/reference/alas.scf.out 1.13 examples/example16/reference/AlAs110.pp_stm+.out 1.11 examples/example16/reference/AlAs110.pp_stm-.out 1.11 examples/example16/reference/AlAs110re.nonscf.out 1.13 examples/example16/reference/AlAs110re.scf.out 1.14 examples/example17/reference/H2+H-cp.axsf 1.2 examples/example17/reference/H2+H-cp.dat 1.2 examples/example17/reference/H2+H-cp.int 1.2 examples/example17/reference/H2+H-cp.out 1.3 examples/example17/reference/H2+H-cp.path 1.3 examples/example17/reference/H2+H-cp.xyz 1.2 examples/example17/reference/H2+H.axsf 1.16 examples/example17/reference/H2+H.dat 1.17 examples/example17/reference/H2+H.int 1.16 examples/example17/reference/H2+H.out 1.19 examples/example17/reference/H2+H.path 1.15 examples/example17/reference/H2+H.xyz 1.16 examples/example17/reference/asymmetric_H2+H.axsf 1.15 examples/example17/reference/asymmetric_H2+H.dat 1.15 examples/example17/reference/asymmetric_H2+H.int 1.16 examples/example17/reference/asymmetric_H2+H.out 1.19 examples/example17/reference/asymmetric_H2+H.path 1.15 examples/example17/reference/asymmetric_H2+H.xyz 1.15 examples/example17/reference/symmetric_H2+H.axsf 1.14 examples/example17/reference/symmetric_H2+H.dat 1.15 examples/example17/reference/symmetric_H2+H.int 1.15 examples/example17/reference/symmetric_H2+H.out 1.19 examples/example17/reference/symmetric_H2+H.path 1.15 examples/example17/reference/symmetric_H2+H.xyz 1.14 examples/example18/reference/sio2.cp.restart.out 1.5 examples/example18/reference/sio2.cp.start.out 1.7 examples/example18/reference/sio2.vc-cp.out 1.8 examples/example18/reference/sio2.vc-cp.restart.out 1.8 examples/example19/reference/h2o-mol1.out 1.17 examples/example19/reference/h2o-mol2.out 1.18 examples/example19/reference/h2o-mol3.out 1.18 examples/example20/reference/nh3.out 1.17 examples/example21/reference/h2o-32.out 1.12 examples/example21/reference/h2o-64.out 1.11 examples/example22/reference/bands.pt.im 1.6 examples/example22/reference/pt.bands.out 1.2 examples/example22/reference/pt.cond.out 1.9 examples/example22/reference/pt.cond_t.out 1.3 examples/example22/reference/pt.nscf.out 1.16 examples/example22/reference/pt.scf.out 1.16 examples/example22/reference/pt.tet.out 1.11 examples/example22/reference/pt4.out 1.3 examples/example23/reference/h2o.efield.out 1.18 examples/example23/reference/h2o.wannier.out 1.16 examples/example24/reference/quartz.efg.out 1.8 examples/example24/reference/quartz.scf.out 1.11 examples/example25/reference/feo_LDA.out 1.14 examples/example25/reference/feo_LDA_again.out 1.14 examples/example25/reference/feo_standard.out 1.14 examples/example25/reference/feo_user_ns.out 1.14 examples/example25/reference/feo_wannier.out 1.14 examples/example25/reference/pmw.out 1.12 examples/example26/reference/smd1.out 1.9 examples/example26/reference/smd2.out 1.9 examples/example26/reference/smd3.out 1.9 examples/example26/reference/smd4.out 1.9 examples/example26/reference/smd5.out 1.9 examples/example26/reference/smd6.out 1.9 examples/example26/reference/smd7.out 1.9 examples/example27/reference/c4h6.cp.metaGGA.out 1.7 examples/example28/reference/metadyn-cp-T=300K.axsf 1.2 examples/example28/reference/metadyn-cp-T=300K.metadyn 1.2 examples/example28/reference/metadyn-cp-T=300K.out 1.5 examples/example28/reference/metadyn-cp.axsf 1.9 examples/example28/reference/metadyn-cp.metadyn 1.12 examples/example28/reference/metadyn-cp.out 1.16 examples/example28/reference/metadyn-pw.axsf 1.10 examples/example28/reference/metadyn-pw.metadyn 1.9 examples/example28/reference/metadyn-pw.out 1.12 examples/example29/reference/si2.ensemble-dyn.out 1.7 examples/example30/reference/mgo.cp.cg.efield.out 1.7 examples/example30/reference/mgo.cp.cg.out 1.7 examples/example30/reference/mgo.cp.damp.efield.out 1.7 examples/example31/reference/si.scf.efield.out 1.4 examples/example31/reference/si.scf.efield2.out 1.4 examples/example31/reference/si.scf.out 1.4 examples/example32/reference/h2o.cp.out 1.5 examples/example32/reference/h2o.vib.analysis 1.4 examples/example33/reference/ch4.fpol.out 1.5 examples/example33/reference/ch4.scf.out 1.4 examples/example34/reference/ch4.scf.out 1.4 examples/example34/reference/ch4.vdw.out 1.4 | Examples updated |
2006-10-16 | |||
20:50 | cavazzon |
CPV/init_run.f90
1.35 CPV/ortho.f90 1.25 CPV/ortho_base.f90 1.21 Modules/mp.f90 1.19 Modules/mp_global.f90 1.14 Modules/ptoolkit.f90 1.28 | - ortho rewritten to use distributed matrixes in the iteration cycle. This will save memory for large system with thousands of electrons. - Parallel matrix multiplication using low network traffic Cannon's algorithm - New processors subgroup to be used with ortho, infact Cannon's alg. uses only square number of procs: 1, 4, 9, 16, 25, ... - The performance of matrix multiplication are mesured, and the best processor number is choosen. |
15:25 | dalcorso |
PWCOND/allocate_cond.f90
1.9 PWCOND/compbs.f90 1.9 PWCOND/compbs_2.f90 1.11 PWCOND/free_mem.f90 1.5 PWCOND/init_orbitals.f90 1.6 PWCOND/scatter_forw.f90 1.10 | Several arrays with zero dimension are not allocated in the free electrons case. |
14:57 | giannozz |
PP/epsilon.f90
1.4 PP/pw_export.f90 1.21 | Small changes by Andrea Ferretti: cleanup of unused variable in epsilon.f90, fixed a bug (uninitialized array) in pw_export.f90, some additions to the output format (header with version number, fractionary tranmsations) |
14:07 | giannozz |
PW/electrons.f90
1.122 | Minor output changes - this should be the final format of the next version so please complain now or stay silent forever (and update your scripts). |
08:33 | dalcorso |
PWCOND/scatter_forw.f90
1.9 | Recent changes to pwcond did not work with free electrons. |
07:35 | degironc |
PW/stres_hub.f90
1.22 | Fix for the Hubbard contribution to the stress tensor. SdG |
2006-10-12 | |||
14:34 | degironc |
PW/dprojdepsilon.f90
1.19 | correction of an indexing error that affected the off-diagonal part of the Hubbard stress in a LDA+U calculation. sdg |
2006-10-11 | |||
14:42 | giannozz |
flib/inpfile.f90
1.8 include/f_defs.h 1.18 CPV/fpmdpp.f90 1.17 D3/d3_readin.f90 1.20 Gamma/cg_readin.f90 1.33 Modules/read_namelists.f90 1.138 PH/phq_readin.f90 1.47 PP/bands.f90 1.41 PP/dos.f90 1.33 PP/efg.f90 1.25 PP/epsilon.f90 1.3 PP/initial_state.f90 1.7 PP/plan_avg.f90 1.21 PP/poormanwannier.f90 1.17 PP/postproc.f90 1.26 PP/projwfc.f90 1.55 PP/pw2casino.f90 1.35 PP/pw2gw.f90 1.7 PP/pw2wannier90.f90 1.21 PP/pw_export.f90 1.20 PWCOND/do_cond.f90 1.19 | getenv replaced by wrapper get_env, preprocessed only in a single file |
12:56 | degironc |
atomic/c6_tfvw.f90
1.4 | clean-up |
09:53 | smogunov |
PWCOND/Makefile
1.95 PWCOND/scatter_back.f90 1.6 | scatter_back.f90 is not needed anymore (A. Smogunov) |
09:31 | smogunov |
PWCOND/Makefile
1.94 PWCOND/rotate.f90 1.10 PWCOND/scatter_forw.f90 1.8 | Some optimization (A. Smogunov) |
2006-10-10 | |||
14:59 | dalcorso |
PWCOND/rotate.f90
1.9 | Free electrons in pwcond. Small change. |
14:47 | dalcorso |
PP/plotband.f90
1.22 | Small change. |
09:44 | dalcorso |
PW/electrons.f90
1.121 PW/potinit.f90 1.39 PW/setup.f90 1.103 | Other small changes to deal with the free electrons case. |
2006-10-09 | |||
17:07 | giannozz |
Modules/autopilot.f90
1.9 Modules/make.depend 1.8 CPV/Makefile 1.97 CPV/cp_autopilot.f90 1.1 CPV/cpr.f90 1.160 CPV/make.depend 1.12 CPV/restart.f90 1.82 | Autopilot patch from Yonas Abraham |
16:45 | giannozz |
Modules/Makefile
1.74 | reverted to previous version: putting all modules into a library and loading the library doesn't seem to work |
16:30 | giannozz |
Modules/ptoolkit.f90
1.27 | There was a complex scalar that was passed instead of a real argument probably harmless - There was some confusion with the definitions of ZERO, ONE, RZERO, RONE, CZERO, CONE. Now: ZERO AND ONE are complex, RZERO and RONE are real, CZERO and CONE are no more. Please check! |
16:21 | giannozz |
README.install
1.30 configure 1.137 configure.ac 1.119 install/configure 1.137 install/configure.ac 1.119 | More fun with "configure": some cleanup + fixes for bugs introduced with the latest changes |
2006-10-06 | |||
23:52 | giannozz |
PW/bp_c_phase.f90
1.36 | Excess parenthesis removed |
20:58 | giannozz |
configure
1.136 configure.ac 1.118 install/configure 1.136 install/configure.ac 1.118 | Do not ignore (but do not check either) the values of BLAS_LIBS and LAPACK_LIBS if set |
17:21 | cavazzon |
CPV/chi2.f90
1.9 CPV/cp_interfaces.f90 1.6 CPV/fromscra.f90 1.44 CPV/guess.f90 1.20 CPV/ions.f90 1.27 CPV/main.f90 1.47 CPV/make.depend 1.11 CPV/periodic.f90 1.7 CPV/polarization.f90 1.10 CPV/potentials.f90 1.45 CPV/print_out.f90 1.61 CPV/restart.f90 1.81 CPV/restart_sub.f90 1.57 CPV/runcg.f90 1.26 CPV/runcg_ion.f90 1.20 CPV/runcp.f90 1.40 CPV/rundiis.f90 1.35 CPV/runsd.f90 1.19 CPV/vanderwaals.f90 1.6 PW/make.depend 1.11 | - cleanup, module cell_module substituted by cell_base + interfaces |
15:23 | sbraccia |
PW/cdiaghg.f90
1.21 PW/rdiaghg.f90 1.14 | Debug printout removed. C.S. |
14:08 | sbraccia |
PW/addusdens.f90
1.23 PW/electrons.f90 1.120 PW/mix_rho.f90 1.54 PW/print_clock_pw.f90 1.22 PW/pwcom.f90 1.107 PW/realus.f90 1.10 PW/v_of_rho.f90 1.28 | Further clean up of realus module. qsave array is now stored as a 1-dim array to reduce the memory usage to the very minimum. Implemented a more efficient scheme to find all the points in each small box. The charge is rescaled to the correct number of electrons unless the relative error is larger that 0.01% (in this case an error message is issued suggesting to increase ecutrho). Added a sort of Fourier filter to remove the features in the chrage density that are not compatible with the chosen cut-off (this is used only with the small booxes). Addded an aternative estimate of the total energy based on the Harris-Weinert-Foulkes functional. The difference between the Kohn-Sham energy and the HWF one provides an alternative estimate for the level of self-consistency. Added a few more clocks to monitor the efficiency of the small-boxes and the time spent to calculate the Hatree potential and the Exchange-Correlation potential (the latter can be pretty high). C.S. |
2006-10-05 | |||
21:11 | giannozz |
configure
1.135 configure.ac 1.117 make.sys.in 1.32 install/configure 1.135 install/configure.ac 1.117 install/make.sys.in 1.32 flib/Makefile 1.60 flib/lapack_all.f 1.2 flib/lapack_atlas.f 1.2 | More minor installation cleanup lapack_mkl.f does not seem to be needed any longer starting from mkl v6 or so Since earlier versions are not supported by configure anyway I removed it |
18:00 | giannozz |
configure
1.134 install/configure 1.134 configure.ac 1.116 make.sys.in 1.31 flib/Makefile 1.59 flib/lapack.f 1.15 flib/lapack_all.f 1.1 install/configure.ac 1.116 install/make.sys.in 1.31 flib/lapack_ibm.f 1.6 | More installation cleanup / messup : blas and lapack libraries are specified solely in BLAS_LIB and LAPACK_LIB, no more in MYLIB. A Lapack library is always compiled but used only if needed. Problem with conflicting essl/lapack on cineca sp5 solved (i hope) Re-run configure before complaining that nothing works ! |
01:19 | giannozz |
Makefile
1.120 TODO 1.72 configure 1.133 configure.ac 1.115 make.sys.in 1.30 flib/Makefile 1.58 flib/blas.f 1.8 flib/lapack.f 1.14 install/configure 1.133 install/configure.ac 1.115 install/make.sys.in 1.30 | Installation cleanup (maybe) : the blas libraries are always compiled, loaded only when nothing else is found using BLAS_LIBS |
2006-10-04 | |||
14:56 | giannozz |
CPV/restart_sub.f90
1.56 Modules/fft_scalar.f90 1.47 Modules/path_reparametrisation.f90 1.10 Modules/random_numbers.f90 1.3 Modules/splinelib.f90 1.6 iotk/src/iotk_attr+CHARACTER1_0.f90 1.5 iotk/src/iotk_attr+COMPLEX1_0.f90 1.6 iotk/src/iotk_attr+COMPLEX1_3.f90 1.5 iotk/src/iotk_attr+COMPLEX2_0.f90 1.6 iotk/src/iotk_attr+COMPLEX2_3.f90 1.5 iotk/src/iotk_attr+INTEGER1_0.f90 1.5 iotk/src/iotk_attr+INTEGER1_3.f90 1.5 iotk/src/iotk_attr+INTEGER2_0.f90 1.5 iotk/src/iotk_attr+INTEGER2_3.f90 1.5 iotk/src/iotk_attr+LOGICAL1_0.f90 1.5 iotk/src/iotk_attr+LOGICAL1_3.f90 1.5 iotk/src/iotk_attr+LOGICAL2_0.f90 1.5 iotk/src/iotk_attr+LOGICAL2_3.f90 1.5 iotk/src/iotk_attr+REAL1_0.f90 1.5 iotk/src/iotk_attr+REAL1_3.f90 1.5 iotk/src/iotk_attr+REAL2_0.f90 1.5 iotk/src/iotk_attr+REAL2_3.f90 1.5 iotk/src/iotk_str_interf.f90 1.3 iotk/src/iotk_str_interf.spp 1.3 | PGI doesn't like "END INTERFACE some_interface" and apparently the standard is "END INTERFACE", period |
14:08 | giannozz |
PH/clinear.f90
1.2 | Bug in clinear fixed (courtesy of Yingli Niu) |
13:40 | giannozz |
iotk/src/iotk_attr+CHARACTER1_0.f90
1.4 iotk/src/iotk_attr+COMPLEX1_0.f90 1.5 iotk/src/iotk_attr+COMPLEX1_3.f90 1.4 iotk/src/iotk_attr+COMPLEX2_0.f90 1.5 iotk/src/iotk_attr+COMPLEX2_3.f90 1.4 iotk/src/iotk_attr+INTEGER1_0.f90 1.4 iotk/src/iotk_attr+INTEGER1_3.f90 1.4 iotk/src/iotk_attr+INTEGER2_0.f90 1.4 iotk/src/iotk_attr+INTEGER2_3.f90 1.4 iotk/src/iotk_attr+LOGICAL1_0.f90 1.4 iotk/src/iotk_attr+LOGICAL1_3.f90 1.4 iotk/src/iotk_attr+LOGICAL2_0.f90 1.4 iotk/src/iotk_attr+LOGICAL2_3.f90 1.4 iotk/src/iotk_attr+REAL1_0.f90 1.4 iotk/src/iotk_attr+REAL1_3.f90 1.4 iotk/src/iotk_attr+REAL2_0.f90 1.4 iotk/src/iotk_attr+REAL2_3.f90 1.4 iotk/src/iotk_attr.spp 1.3 | Minor (harmless) bug in iotk, pointed out by Vittorio Zecca |
11:29 | degironc |
Doc/INPUT_PW
1.84 flib/latgen.f90 1.8 | ibrav=13 (one face centered monoclinic) vectors changed again.
The rectangular base (a,b) is centered while the monoclinic angle<>90 is
between b and c. Problem pointed out by Young-Su Lee @ mit . SdG |
2006-10-03 | |||
23:47 | giannozz |
CPV/efield.f90
1.12 PW/realus.f90 1.9 | Unused variables removed |
19:26 | giannozz |
CPV/Makefile
1.96 D3/Makefile 1.121 Gamma/Makefile 1.131 Modules/Makefile 1.73 PH/Makefile 1.133 PP/Makefile 1.157 PP/sym_band.f90 1.9 PW/Makefile 1.141 PW/fftw.f90 1.3 PW/make.depend 1.10 PWCOND/Makefile 1.93 VdW/Makefile 1.9 VdW/vdw.f90 1.2 pwtools/Makefile 1.65 | Objects in PW, PH, CPV are stored into libraries (libpw.a, libph.a,
libcp.a respectively), used to load the executables. This removes
the need to specify all needed objects in many different makefiles.
Works with 95, ifort, xlf. Please let me know if there are problems
with more exotic or lousy compilers. A few minor things fixed as well. |
14:29 | giannozz |
TODO
1.71 configure 1.132 install/configure 1.132 configure.ac 1.114 PP/Makefile 1.156 PP/make.depend 1.6 PP/sumpdos.f90 1.4 PW/diropn.f90 1.12 PW/electrons.f90 1.119 PW/startup.f90 1.33 install/configure.ac 1.114 flib/inpfile.f90 1.7 flib/make.depend 1.6 include/defs.h.README 1.18 include/f_defs.h 1.17 | - misspell in configure - symmetrize_at needed for compilation of PP - more preprocessing cleanup |
2006-10-02 | |||
11:07 | degironc |
PW/symmetrize_at.f90
1.2 | bug coorected in the newly introduced subroutine symmetrize_at.f90 SdG |
09:37 | degironc |
PW/Makefile
1.140 PW/checkallsym.f90 1.8 PW/make.depend 1.9 PW/move_ions.f90 1.63 PW/read_file.f90 1.45 PW/setup.f90 1.102 PW/symmetrize_at.f90 1.1 | When checkallsym finds that the symmetry is lower than the original one the code symmetrizes the atomic (and iif needed the cell) configuration before stopping, so as to allow to restart from a symmetric configuration if desired. SdG |
2006-09-29 | |||
15:26 | cavazzon |
CPV/fpmdpp.f90
1.16 | - small fix for xcrysden format |
15:25 | giannozz |
README.install
1.29 TODO 1.70 configure 1.131 configure.ac 1.113 install/configure 1.131 install/configure.ac 1.113 clib/memstat.c 1.16 flib/flush_unit.f90 1.2 include/c_defs.h 1.12 include/c_defs.h.in 1.1 include/defs.h.README 1.17 include/f_defs.h 1.16 | More preprocessing and installation cleanup (or maybe messup) The include file for C routines is generated by configure, in a way that should be very general and robust. Beware: you need to re-run configure to regenerate include/c_defs.h |
13:35 | giannozz |
PW/electrons.f90
1.118 PW/gweights.f90 1.9 PW/pwcom.f90 1.106 | There still some confusion about the meaning of the various energy terms. I added some comments here and there and slightly modified the output, removing the 'band sum' which seems to me of no interest to anybody, leaving the various contributions whose sum adds up to the total energy. The nfamous 'correction for metal' is labeled as ' "-TS" contribution ', so making clear that there can be a relation with the free energy |
2006-09-27 | |||
23:51 | giannozz |
PW/print_clock_pw.f90
1.21 PW/qvan2.f90 1.17 | Cleanup; qvan2 should be slightly faster |
18:13 | giannozz |
pwtools/q2r.f90
1.32 | Exact comparisons of real numbers: if (a == b) then ... are dangerous even when a and b should be EXACTLY equal. Some compilers manage to make them slightly differnt anyway. Courtesy of E.A. Menendez. |
2006-09-25 | |||
15:00 | giannozz |
PW/setup.f90
1.101 | Fix for PGI compiler bug was buggy as well! Courtesy of Paolo Cazzato |
2006-09-22 | |||
15:49 | giannozz |
clib/indici.c
1.6 include/c_defs.h 1.11 include/defs.h.README 1.16 | oops, lost two functions...documentation updated |
14:59 | giannozz |
clib/c_mkdir.c
1.10 clib/cptimer.c 1.10 clib/fft_stick.c 1.11 clib/indici.c 1.5 clib/memstat.c 1.15 include/c_defs.h 1.10 | Mangling of C routines to be called by fortran is done by the "standard" F77_FUNC and F77_FUNC_ preprocessor macro . It is easy now to select the good functions with "configure" (it is still done with -D flags though) |
14:49 | sbraccia |
PW/sgam_at_mag.f90
1.6 | In an IF with multiple conditions one should never assume that the conditions are tested from left to right (different compilers do different things). C.S. |
12:49 | giannozz |
configure
1.130 configure.ac 1.112 include/fft_defs.h.in 1.2 install/configure 1.130 install/configure.ac 1.112 | Bug in the --disable-parallel option of configure fixed. It had gone unnoticed for a long time, but the recent changes made its presence noticeable via a rather obscure failure. C_POINTER is defined integer*N instead of integer(kind=N). The former definition is obsolescent but always valid, while the latter may fail for compilers (ex. NAG) not using the length in bytes as kind |
2006-09-21 | |||
20:12 | giannozz |
configure
1.129 install/configure 1.129 | oops, I forgot this |
20:07 | giannozz |
config.guess
1.2 configure.ac 1.111 make.sys.in 1.29 install/config.guess 1.2 install/configure.ac 1.111 install/make.sys.in 1.29 | More minor tweaking: obsolete or useless variables removed, call to oslevel on aix commented (shouldn't be useful anyway) |
20:04 | giannozz |
VdW/dvpsi_e.f90
1.2 VdW/solve_e.f90 1.2 | flush => flush_unit, as everywhere else |
17:49 | giannozz |
Makefile
1.119 README.install 1.28 configure 1.128 install/configure 1.128 configure.ac 1.110 CPV/make.depend 1.10 D3/make.depend 1.8 Doc/users-guide.tex 1.64 install/configure.ac 1.110 Gamma/make.depend 1.8 Modules/make.depend 1.7 PH/make.depend 1.8 PP/make.depend 1.5 PW/make.depend 1.8 PWCOND/make.depend 1.8 VdW/make.depend 1.3 atomic/make.depend 1.8 clib/make.depend 1.3 flib/make.depend 1.5 pwtools/make.depend 1.4 upftools/make.depend 1.3 | There is no reason to generate dependencies every time. Files
make.depend are now in the CVS and shouldn't be updated unless
needed. Configure no longer runs makedeps.sh. Type 'make depend'
to regenerate dependencies. Remove all */make.depend files before updating! |
15:35 | giannozz |
configure
1.127 configure.ac 1.109 configure.msg.in 1.3 install/configure 1.127 install/configure.ac 1.109 install/configure.msg.in 1.3 | The check for dependencies must be done after fft_defs.h is written |
15:23 | giannozz |
README.install
1.27 configure 1.126 configure.ac 1.108 Doc/users-guide.tex 1.63 Modules/check_stop.f90 1.15 Modules/fft_scalar.f90 1.46 Modules/version.f90 1.11 install/configure 1.126 install/configure.ac 1.108 include/defs.h.README 1.15 include/f_defs.h 1.15 include/fft_defs.h.in 1.1 iotk/include/iotk_config.h 1.7 | More installation cleanup (or maybe messup): "configure" should now recognize the correct length of fortran integer variables containing C pointers, writing it into file include/fft_defs.h . Side effects not unlikely, please check and correct if you can (and dare to). Version number moved to 3.2cvs |
10:32 | giannozz |
PW/para.f90
1.29 PWCOND/local.f90 1.13 PWCOND/rotproc.f90 1.10 include/defs.h.README 1.14 include/f_defs.h 1.14 | MPI_REAL8 => MPI_DOUBLE_PRECISION |
2006-09-20 | |||
14:04 | giannozz |
PP/pw2casino.f90
1.34 | Use the atomic species name given in input (atm) instead of zmesh to calculate Z (as it is done in cube). Thanks to Fernando Reboredo |
12:26 | giannozz |
TODO
1.69 configure 1.125 install/configure 1.125 configure.ac 1.107 make.sys.in 1.28 install/configure.ac 1.107 install/make.sys.in 1.28 | Several unused variables removed from configure and make.sys configure should automatically recognize if "memstat" will work |
12:10 | giannozz |
include/c_defs.h
1.9 include/defs.h.README 1.13 | linking of cclock and scnds fixed for G95 |
10:40 | giannozz |
clib/config.h
1.2 clib/cptimer.c 1.9 clib/memstat.c 1.14 | Timing functions for Mac and other machines that do not define CLK_TCK Preprocessing flag __HAVE_MALLINFO, set by configure, flags machines having the "mallinfo" structure used by the memory estimator config.h removed: it wasn't used anywhere |
10:30 | giannozz |
PW/a2fmod.f90
1.3 PW/add_bfield.f90 1.8 | Missing licence added |
2006-09-19 | |||
17:00 | cavazzon |
configure
1.124 configure.ac 1.106 Modules/check_stop.f90 1.14 install/configure 1.124 install/configure.ac 1.106 clib/cptimer.c 1.8 flib/Makefile 1.57 flib/scnds.f90 1.6 include/c_defs.h 1.8 | - fixed a configuration problem with pgi compiler and preprocessor
- elapsed_seconds substituted by cclock
- fortran version of scnds substituted by c version. now time information is taken only through: cclock for the real wall clock time scnds for cpu time of the running process defined in file clib/cptimer.c |
10:52 | cavazzon |
CPV/cp_restart.f90
1.77 CPV/cplib.f90 1.147 CPV/init_run.f90 1.34 | - restart dir is now created at the beginning of the run |
10:51 | cavazzon |
Modules/xml_io_base.f90
1.47 | - In write counter, create_directory already perform check on restart directory |
2006-09-18 | |||
11:19 | degironc |
PW/scale_h.f90
1.12 | Bug fixing: Integrals of atomic wavefunctions (tab_at) should be rescaled as it is done with other pseudopotential integrals (tab, qrad) when the cell changes (vc-relax) otherwise the projectors in the LDA+U case are wrong. This was wrong already in 3.0 (and probably earlier versions as well). It affects LDA+U + vc-relax (or vc-dynamics). SdG |
2006-09-16 | |||
15:32 | umari |
CPV/cg_sub.f90
1.49 CPV/inner_loop.f90 1.18 | Bug corrected in cg_sub minor clean-up in inner_loop P.U. |
2006-09-15 | |||
18:35 | sbraccia |
Modules/input_parameters.f90
1.126 Modules/read_namelists.f90 1.137 PW/input.f90 1.190 PW/realus.f90 1.8 | Input variable tqr meved from control namelist to electrons namelist. Some clean-up of realus module (many unused variables removed). Introduced a less rough estimate for the sizes of the buffers. Size of the array qsave reduced to the very minimum in order to save memory. C.S. |
09:06 | ceresoli |
PW/allocate_nlpot.f90
1.34 PW/clean_pw.f90 1.34 PW/gen_us_dj.f90 1.17 PW/gen_us_dy.f90 1.17 PW/init_us_1.f90 1.36 PW/init_us_2.f90 1.14 PW/pwcom.f90 1.105 | Added spline interpolation of the pseudopotentials. Disabled by default, unless you add -DUSE_SPLINES to DFLAGS in your make.sys. Magnetic response slightly improved by splines. By D. Ceresoli |
08:02 | ceresoli |
Modules/splinelib.f90
1.5 | New function splint_deriv: compute spline's first derivative. |
2006-09-14 | |||
17:08 | giannozz |
configure
1.123 configure.ac 1.105 install/configure 1.123 install/configure.ac 1.105 | Support for gfortran added (?) to configure; some configure cleanup |
16:33 | umari |
CPV/cg_sub.f90
1.48 CPV/cglib.f90 1.23 CPV/ensemble_dft.f90 1.11 CPV/inner_loop.f90 1.17 CPV/input.f90 1.132 CPV/print_out.f90 1.60 | Added two new options:l_blockocc and n_blockocc
to keep fixed the occupation of the lowest states
in enrgy while performing MD with ensemble DFT P.U. |
16:28 | giannozz |
flib/indxl2g.f
1.4 flib/infog1l.f 1.4 flib/infog2l.f 1.4 | format is now compatible with both f90 free format and f77 fixed format |
16:20 | umari |
Modules/input_parameters.f90
1.125 Modules/read_namelists.f90 1.136 | Two new parameters for ensemble DFT in order to keep fixed the lowest states P.U. |
09:55 | dalcorso |
Modules/read_namelists.f90
1.135 PP/bands.f90 1.40 PW/pw_restart.f90 1.59 PW/read_file.f90 1.44 PW/setup.f90 1.100 | Small changes. Now if nat=0 and ntyp=0 pw.x gives the bands of the free electrons gas. |
09:48 | dalcorso |
PP/sym_band.f90
1.8 | Small bug fix in the output. |
2006-09-13 | |||
16:41 | giannozz |
configure
1.122 configure.ac 1.104 make.sys.in 1.27 install/configure 1.122 install/configure.ac 1.104 install/make.sys.in 1.27 Doc/refman.tex 1.17 Doc/users-guide.tex 1.62 flib/Makefile 1.56 iotk/src/Makefile 1.8 iotk/src/iotk_base.f90 1.4 iotk/src/iotk_base.spp 1.3 | Fixes for Mac OSX and XLF (courtesy of Pascal Thibaudeau) Documentation updates |
14:38 | dalcorso |
D3/Makefile
1.120 Gamma/Makefile 1.130 PH/Makefile 1.132 PP/Makefile 1.155 PW/Makefile 1.139 PW/average_pp.f90 1.1 PW/read_file.f90 1.43 PW/setup.f90 1.99 PWCOND/Makefile 1.92 VdW/Makefile 1.8 | j-average of KB pseudo was not implemented in read_file. |
2006-09-12 | |||
20:54 | sbraccia |
Modules/ptoolkit.f90
1.26 PW/para.f90 1.28 | Routines for parallel basic algebra used by the parallel eigensolver moved from PW/para.f90 to Modules/ptoolkit.f90. The MPI reduce has been substituted everywhere by a MPI broadcast. C.S. |
18:31 | sbraccia |
PW/setup.f90
1.98 | The test performed to decide whether to use the parallel eigensolver or not is repeted few times (only for the smaller matrices) in order to make it more reliable. C.S. |
18:28 | sbraccia |
CPV/compute_fes_grads.f90
1.26 CPV/compute_scf.f90 1.27 CPV/ions_positions.f90 1.7 Doc/INPUT_CP 1.59 Doc/INPUT_PW 1.83 Modules/input_parameters.f90 1.124 Modules/metadyn_base.f90 1.14 Modules/metadyn_vars.f90 1.5 Modules/path_base.f90 1.61 Modules/path_io_routines.f90 1.37 Modules/path_variables.f90 1.25 Modules/read_namelists.f90 1.134 PW/compute_fes_grads.f90 1.40 PW/compute_scf.f90 1.46 | Clean-up of routines used for meta-dynamics and for the calculation of free-energy barriers. C.S. |
18:26 | sbraccia |
examples/example28/run_example
1.8 examples/example28/reference/metadyn-cp-T=300.axsf 1.3 examples/example28/reference/metadyn-cp-T=300.metadyn 1.3 examples/example28/reference/metadyn-cp-T=300K.axsf 1.1 examples/example28/reference/metadyn-cp-T=300K.metadyn 1.1 examples/example28/reference/metadyn-cp-T=300K.out 1.4 examples/example28/reference/metadyn-cp.axsf 1.8 examples/example28/reference/metadyn-cp.metadyn 1.11 examples/example28/reference/metadyn-cp.out 1.15 examples/example28/reference/metadyn-pw.axsf 1.9 examples/example28/reference/metadyn-pw.metadyn 1.8 examples/example28/reference/metadyn-pw.out 1.11 | Meta-dynamics example updated. C.S. |
17:11 | giannozz |
CPV/cpr.f90
1.159 CPV/input.f90 1.131 CPV/ions.f90 1.26 CPV/print_out.f90 1.59 CPV/smcp.f90 1.63 Modules/cell_base.f90 1.43 Modules/constants.f90 1.26 Modules/ions_base.f90 1.42 Modules/ions_nose.f90 1.12 PW/vcsubs.f90 1.16 | Cleanup in constants: factem => 1/k_boltzmann Some unused formats removed |
16:17 | giannozz |
README.configure
1.10 configure 1.121 configure.ac 1.103 make.sys.in 1.26 install/configure 1.121 install/configure.ac 1.103 install/make.sys.in 1.26 clib/c_mkdir.c 1.9 clib/memstat.c 1.13 include/defs.h.README 1.12 | Minor changes related to Mac OS-X support - hopefully no more need to locate malloc.h and to define __MAC |
14:12 | giannozz |
examples/pwdiff.sh
1.6 | OS-X doesn't like 'head -0' |
14:07 | sbraccia |
Modules/clocks.f90
1.18 | Header updated. C.S |
14:06 | sbraccia |
Modules/bfgs_module.f90
1.54 PW/move_ions.f90 1.62 | Clean-up of bfgs-related stuff. C.S. |
12:55 | giannozz |
Modules/read_uspp.f90
1.6 | g95 doesn't like reading a character variable into a real variable |
2006-09-11 | |||
12:56 | giannozz |
README.install
1.26 configure 1.120 configure.ac 1.102 Doc/users-guide.tex 1.61 Modules/bfgs_module.f90 1.53 Modules/parser.f90 1.23 install/configure 1.120 install/configure.ac 1.102 PP/plotband.f90 1.21 include/c_defs.h 1.7 include/defs.h.README 1.11 include/f_defs.h 1.13 install/Make.bgl 1.3 install/Make.ibm 1.19 install/Make.ibmsp 1.25 install/Make.macos-xlf 1.2 install/Make.power5-aix-parallel 1.2 install/Make.power5-aix-serial 1.2 | Support for Mac OS-X (Intel) with g95 added in configure re-aligned configure and configure.ac fixed minor format glitches signaled by g95 added __XLF preprocessing option updated documentation and Make.*, removed obsolete Make.ibm* |
12:49 | giannozz |
CPV/Makefile
1.95 CPV/cpr.f90 1.158 CPV/macdep.f90 1.14 CPV/smcp.f90 1.62 | Obsolete routine memory.f90 removed |
11:06 | cavazzon |
CPV/compute_fes_grads.f90
1.25 CPV/cp_fpmd.f90 1.40 CPV/input.f90 1.130 CPV/ions.f90 1.25 Modules/constraints_module.f90 1.42 | - fixed a bug in FPMD + constrained dynamics. The error was present only when input atomic positions were not sorted as the input species |
2006-09-08 | |||
17:13 | giannozz |
PW/divide_class_so.f90
1.3 | Missing continuation "&" added |
14:54 | sbraccia |
PW/para.f90
1.27 PW/cdiaghg.f90 1.20 PW/rdiaghg.f90 1.13 | Added routines for the parallel inversion of a lower triangular matrix (used for the parallelization of the diagonalization with overlap). C.S. |
2006-09-07 | |||
19:36 | cavazzon |
CPV/nl_base.f90
1.20 | - bug fix in sub nlsm1. Bug was present only in CVS for pseudopotentials with "nh = 0" this was causing example28 to fail |
17:17 | giannozz |
Doc/INPUT_PH
1.10 Doc/INPUT_PW 1.82 | Documentation updated (modenum, nat_todo, nrapp) |
17:16 | giannozz |
PH/phq_readin.f90
1.46 | modenum should not be read again by the phonon code |
13:04 | giannozz |
CPV/optical.f90
1.19 Modules/constants.f90 1.25 | Fixed factor 10 error in Debye iintroduced by recent cleanup of constants k_boltzman_au => k_boltzmann_au |
12:45 | giannozz |
iotk/src/.cvsignore
1.2 | *.ad files ignored |
2006-09-06 | |||
13:17 | cavazzon |
examples/example26/run_example
1.3 | - scradir was removed and now restart file goes to outdir, then, in example26, for run indeces greather than 1, outdir should not be cleaned |
12:28 | cavazzon |
CPV/cp_restart.f90
1.76 examples/example17/run_example 1.11 | - temporary nelup should be >= neldwn - fixed problem with occupations and restarting |
11:10 | moscac |
PW/add_bfield.f90
1.7 PW/report_mag.f90 1.7 | bugs fixed for constrained magnetization in noncollinear case: mcons runs over the atomic types, not over the atoms. Modifications at line 44 in add_bfield and at lines 72 and 74 in report_mag. Adriano |
10:03 | dalcorso |
Doc/INPUT_BANDS
1.4 PP/bands.f90 1.39 PP/plotband.f90 1.20 PP/plotproj.f90 1.2 PP/sym_band.f90 1.7 | Small fix and changes. In some cases plotband did not find all the high symmetry points. When lsym=.true. bands.x does not use any more the old algorithm to order the bands. |
2006-09-04 | |||
14:53 | dalcorso |
PP/Makefile
1.154 PP/plotband.f90 1.19 PP/plotproj.f90 1.1 | Added a small program to read the projections on the atomic wavefunctions file and select the bands according to these projections. Small bug fix in plotband.f90. |
2006-09-01 | |||
16:23 | dalcorso |
Doc/INPUT_BANDS
1.3 PP/bands.f90 1.38 PP/sym_band.f90 1.6 | Small change. The symmetry analysis can be limited to a few k points. |
2006-08-31 | |||
13:51 | dalcorso |
Doc/INPUT_BANDS
1.2 | Documentation update. |
2006-08-30 | |||
16:32 | giannozz |
Modules/constants.f90
1.24 | Cleanup of physical constants and conversion factors (to be completed) |
06:58 | cavazzon |
PP/pw_export.f90
1.19 | - wrong number of indices, not pointed out by PGI compiler! |
2006-08-29 | |||
12:31 | giannozz |
Makefile
1.118 README.install 1.25 TODO 1.68 | Updated: memory.x no longer existing |
10:04 | cavazzon |
PW/summary.f90
1.45 | - 3 digit instead of 2 for atom index, with verbosity = high large systems were giving lots of ** |
10:00 | cavazzon |
Doc/eps_man.tex
1.3 | - updated manual for epsilon.x post processing |
09:54 | cavazzon |
PP/pw_export.f90
1.18 | - fix in pw_export after recent updates |
09:40 | cavazzon |
CPV/cglib.f90
1.22 CPV/cp_interfaces.f90 1.5 CPV/cplib.f90 1.146 CPV/cpr.f90 1.157 CPV/cprsub.f90 1.88 CPV/emptystates.f90 1.31 CPV/forces.f90 1.21 CPV/ortho_base.f90 1.20 CPV/print_out.f90 1.58 CPV/wf.f90 1.44 | - again projections on atomic states. - MXMAs substituted with DGEMMs - some clean-ups |
09:36 | cavazzon |
Modules/fft_base.f90
1.30 | - minor clean-ups, commented out lines removed |
06:39 | giannozz |
PP/pw_export.f90
1.17 | Fixed compilation problem introduced by last changes |
2006-08-28 | |||
19:21 | giannozz |
examples/example01/run_example
1.5 | Print correct executable name |
16:56 | giannozz |
PW/allocate_nlpot.f90
1.33 PW/clean_pw.f90 1.33 PW/gk_sort.f90 1.15 PW/hinit0.f90 1.14 PW/pw_restart.f90 1.58 PW/pwcom.f90 1.104 | index igk_l2g, used only in pw_restart, is now local to that module |
12:26 | giannozz |
Doc/users-guide.tex
1.60 | Documentation updated: memory.x no longer existing |
12:23 | giannozz |
install/Make.macos
1.3 install/Make.macos-intel 1.1 install/Make.macos-xlf 1.1 install/Make.power5-aix-parallel 1.1 install/Make.power5-aix-serial 1.1 | Sample make.sys updated |
2006-08-26 | |||
08:39 | dalcorso |
PP/plotband.f90
1.18 | Small change. |
2006-08-25 | |||
16:12 | dalcorso |
PP/plotband.f90
1.17 PP/sym_band.f90 1.5 | Plotband can now read the file with the representations and write the bands in separate files. |
08:19 | dalcorso |
PP/sym_band.f90
1.4 PW/divide_class_so.f90 1.2 | Problems with the C_4 character table. Updated output in sym_band.f90. |
2006-08-24 | |||
19:45 | giannozz |
PW/electrons.f90
1.117 | Fixed again (hopefully for good) the very exotic output problem |
19:21 | giannozz |
PW/pw_restart.f90
1.57 | Out-of-bounds error with pools. This should fix restart problems with pools if wf_collect is not used. If wf_collect is used, there are other out-of-bounds errors in pw_restart that have to be fixed. |
17:49 | giannozz |
PW/electrons.f90
1.116 PW/n_plane_waves.f90 1.8 | Fix for very exotic output format problem + minor changes |
17:36 | giannozz |
PH/dynmatrix.f90
1.26 PH/find_mode_sym.f90 1.3 | harmless out-of-bound error |
17:24 | giannozz |
PW/allocate_wfc.f90
1.15 PW/electrons.f90 1.115 PW/setup.f90 1.97 | Previous commit had an out-of-bounds error in "electrons" Minor changes |
13:49 | giannozz |
PW/allocate_nlpot.f90
1.32 PW/clean_pw.f90 1.32 PW/electrons.f90 1.114 PW/n_plane_waves.f90 1.7 PW/pwcom.f90 1.103 | - npwx should be summed over pools in order to prevent problems at restart. There still is a crash whose origin is unclear, though. - some minor cleanup here and there |
08:51 | giannozz |
PW/setup.f90
1.96 | Most of the spin-orbit-related code in setup goes to a separate subroutine. This should be a purely aestethic change with no side effects. |
08:47 | giannozz |
Modules/parameters.f90
1.20 | Max number of k-points reset to its previous (and exceedingly large) value |
2006-08-23 | |||
08:17 | dalcorso |
PP/sym_band.f90
1.3 examples/example22/reference/pt.nscf.out 1.15 | Small changes. |
07:09 | dalcorso |
PP/sym_band.f90
1.2 examples/example01/run_example 1.4 examples/example01/reference/cu.bands.out 1.1 examples/example01/reference/si.bands.out 1.1 examples/example22/run_example 1.9 examples/example22/reference/pt.bands.out 1.1 | Added an example of the use of bands.x for the symmetry analysis of the bands. |
2006-08-22 | |||
17:01 | dalcorso |
D3/Makefile
1.119 Gamma/Makefile 1.129 PH/Makefile 1.131 PH/dynmatrix.f90 1.25 PH/find_mode_sym.f90 1.2 PH/phcom.f90 1.27 PH/phq_setup.f90 1.27 PP/Makefile 1.153 PP/bands.f90 1.37 PP/smallgk.f90 1.1 PP/sym_band.f90 1.1 PW/Makefile 1.138 PW/divide_class.f90 1.2 PW/divide_class_so.f90 1.1 PW/find_group.f90 1.3 PW/para.f90 1.26 PW/pwcom.f90 1.102 PW/read_file.f90 1.42 PW/summary.f90 1.44 PWCOND/Makefile 1.91 VdW/Makefile 1.7 | Now bands.x can classify the bands according to the irreducible
representation of the small group of k. k points on the border
of the Brillouin zone of systems with non symmorphic space groups
are not dealt with. Spin-orbit case included. Find_mode_sym extended to all the q points, with the same limitations as the bands. (still experimental). |
2006-08-13 | |||
14:35 | sbraccia |
PW/hinit1.f90
1.11 | In the case tqr=.TRUE. the augmantation charges in the small-boxes must be updated when the atoms are moved. Fixed. C.S. |
2006-08-12 | |||
12:38 | cavazzon |
CPV/fpmdpp.f90
1.15 | - again scradir |
12:29 | cavazzon |
examples/example17/run_example
1.10 examples/example28/run_example 1.7 | - scradir entry removed |
12:27 | cavazzon |
CPV/compute_fes_grads.f90
1.24 CPV/compute_scf.f90 1.26 CPV/cp_restart.f90 1.75 CPV/cplib.f90 1.145 CPV/emptystates.f90 1.30 CPV/fpmdpp.f90 1.14 CPV/init.f90 1.33 CPV/input.f90 1.129 CPV/para.f90 1.50 CPV/print_out.f90 1.57 CPV/restart.f90 1.80 Doc/INPUT_CP 1.58 Doc/INPUT_CPPP 1.3 Modules/autopilot.f90 1.8 Modules/input_parameters.f90 1.123 Modules/metadyn_base.f90 1.13 Modules/read_namelists.f90 1.133 Modules/xml_io_base.f90 1.46 | - confusing scradir substituted everywhere with outdir, that for CP now indicates the directory containing all outputs |
2006-08-11 | |||
15:39 | cavazzon |
CPV/cp_fpmd.f90
1.39 CPV/cp_restart.f90 1.74 CPV/cplib.f90 1.144 CPV/cpr.f90 1.156 CPV/emptystates.f90 1.29 CPV/input.f90 1.128 Doc/INPUT_CP 1.57 Modules/control_flags.f90 1.57 Modules/input_parameters.f90 1.122 | - new verbosity option: verbosity = 'default+projwfc' to enable the printing of wave functions projections on atomic states. |
09:28 | cavazzon |
PW/summary.f90
1.43 | - belive it or not, but for IBM xlf a double question mark '??' within a string seams to have a special meaning!? at least in this file/context. |
08:29 | cavazzon |
CPV/cg_sub.f90
1.47 CPV/chargedensity.f90 1.27 CPV/cp_interfaces.f90 1.4 CPV/cp_restart.f90 1.73 CPV/cplib.f90 1.143 CPV/emptystates.f90 1.28 CPV/fromscra.f90 1.43 CPV/guess.f90 1.19 CPV/init_run.f90 1.33 CPV/inner_loop.f90 1.16 CPV/input.f90 1.127 CPV/main.f90 1.46 CPV/mainvar.f90 1.21 CPV/modules.f90 1.60 CPV/move_electrons.f90 1.26 CPV/nl.f90 1.21 CPV/ortho.f90 1.24 CPV/potentials.f90 1.44 CPV/print_out.f90 1.56 CPV/read_pseudo.f90 1.55 CPV/restart.f90 1.79 CPV/restart_sub.f90 1.55 CPV/runcg.f90 1.25 CPV/runcp.f90 1.39 CPV/rundiis.f90 1.34 CPV/runsd.f90 1.18 CPV/smcp.f90 1.61 CPV/stress.f90 1.30 CPV/wave.f90 1.26 CPV/wf.f90 1.43 Doc/INPUT_CP 1.56 Modules/control_flags.f90 1.56 Modules/electrons_base.f90 1.33 Modules/input_parameters.f90 1.121 Modules/read_namelists.f90 1.132 Modules/xml_io_base.f90 1.45 examples/Restart_example/run_example 1.2 | - more subroutines taken out from modules - enhanced restart procedure, with disk_io='high' more stuff is saved to restart dir, this is required for post-processing and pw.x codes. - wave functions are read following the iotk link, without explicitly open the file, this increases the possibility for interoperability and backward compatibility. - added input parameter saverho (to control the saving of charge density), disk_io has a more general meaning - merging of the subroutine that computes dekin stress component - atomic wave function occupations factors ( "oc" ) now are copied to internal "atom" module. - various cleanups |
2006-08-10 | |||
19:00 | sbraccia |
PW/realus.f90
1.7 | Few changes and fixes to US in real space: 1) arrays are deallocated when no longer necessary; 2) qsave is stored and used exploiting the symmetry of the beta-function index (same approach already used for becsum); 3) the cast of a variable from integer to double precision must be done using DBLE, otherwise there is a loss of accuracy. C.S. |
08:41 | cavazzon |
Modules/parameters.f90
1.19 | - ntypx has recently been set to 4, but this is too low for many CP projects, that uses upt to 6-8 species (bio-stuff), now ntypx is set again to the value 10 |
2006-08-09 | |||
16:01 | giannozz |
flib/sph_bes.f90
1.14 | Bug fixed in the new routine for spherical bessel function calculation |
12:07 | dalcorso |
PH/star_q.f90
1.15 PW/setup.f90 1.95 PW/sgama.f90 1.13 pwtools/matdyn.f90 1.35 | Small bug fix. Sometimes -k points were used with domag=.false.. |
08:20 | dalcorso |
D3/Makefile
1.118 Gamma/Makefile 1.128 PH/Makefile 1.130 PH/dynmatrix.f90 1.24 PH/find_mode_sym.f90 1.1 PP/Makefile 1.152 PW/Makefile 1.137 PW/divide_class.f90 1.1 PW/find_group.f90 1.2 PW/pwcom.f90 1.101 PW/read_file.f90 1.41 PW/summary.f90 1.42 PWCOND/Makefile 1.90 VdW/Makefile 1.6 pwtools/Makefile 1.64 | Added a few routines to classify the vibrational modes of molecules according to the irreducible representations of the point group. (Still experimental) |
00:40 | sbraccia |
Modules/bfgs_module.f90
1.52 | Fixed a problem with BFGS+GDIIS: it was not preserving the symmetry of the system. C.S. |
2006-08-08 | |||
21:49 | giannozz |
Modules/fft_scalar.f90
1.45 | There is some evidence that sunperf fft's work |
21:26 | sbraccia |
pwtools/metadyn_pp.f90
1.5 | Added the possibility of post-processing the one-dimensional case. C.S. |
21:25 | sbraccia |
PW/init_run.f90
1.22 PW/move_ions.f90 1.61 | Cleanup. C.S. |
21:24 | sbraccia |
PW/mix_rho.f90
1.53 | Unused experimental stuff removed. C.S. |
21:14 | sbraccia |
PW/cdiagh.f90
1.24 PW/cdiaghg.f90 1.19 PW/cegterg.f90 1.30 PW/para.f90 1.25 PW/print_clock_pw.f90 1.20 PW/rdiagh.f90 1.5 PW/rdiaghg.f90 1.12 PW/regterg.f90 1.16 | Added parallel routines for matrix-matrix, and matrix-vector multiplications and for Cholesky decomposition. These routines are used to parallelize the solvers for the generalized eigenvalue problems, namely rdiaghg and cdiaghg (notice that the inversion of the lower triangular matrix L is still done using a serial lapack routine). These two routines are now used for Davidson parallelization. Old algorithm based on the orthogonalization of the correction vectors has been removed (it was awfully slow). The performance of the new algorithm should be decent. Beware unexpected side effects. C.S. |
18:05 | giannozz |
CPV/fpmdpp.f90
1.13 D3/d3_readin.f90 1.19 Doc/INPUT_CP 1.55 Doc/INPUT_PW 1.81 Gamma/cg_readin.f90 1.32 Modules/parameters.f90 1.18 Modules/read_namelists.f90 1.131 PH/phq_readin.f90 1.45 PP/bands.f90 1.36 PP/dos.f90 1.32 PP/efg.f90 1.24 PP/epsilon.f90 1.2 PP/initial_state.f90 1.6 PP/plan_avg.f90 1.20 PP/poormanwannier.f90 1.16 PP/postproc.f90 1.25 PP/projwfc.f90 1.54 PP/pw2casino.f90 1.33 PP/pw2gw.f90 1.6 PP/pw2wannier90.f90 1.20 PP/pw_export.f90 1.16 PW/input.f90 1.189 PW/wfcinit.f90 1.37 PWCOND/do_cond.f90 1.18 | - outdir is set by default to the value of the $ESPRESSO_TMPDIR environment variable, or to './' (as before) if this is not set - pseudo_dir is set by default to the value of $ESPRESSO_PSEDIR, to $HOME/espresso/pseudo/ otherwise - documentation updated to reflect the new defaults Note that the 'capture' of $HOME/pw/pseudo using a call to 'getenv' was already present in pwscf but it was not working (pseudo_dir was overwritten) so nothing susceptible to create new problems was added. |
2006-08-04 | |||
12:06 | cavazzon |
CPV/nl_base.f90
1.19 | - workaround (intel-9+mpich-1.2.6..14a): mp_sum (MPI_ALLREDUCE) fails with 0 sized array ( but F90 allows array to have a size of 0! ) |
2006-08-03 | |||
17:52 | cavazzon |
CPV/print_out.f90
1.55 CPV/cp_interfaces.f90 1.3 | - undeclared variable, not reported by pgi compiler (xlf found it) |
17:47 | cavazzon |
CPV/Makefile
1.94 CPV/bessel.f90 1.9 CPV/cg_sub.f90 1.46 CPV/chargedensity.f90 1.26 CPV/chargemix.f90 1.10 CPV/compute_scf.f90 1.25 CPV/cp_interfaces.f90 1.2 CPV/cp_restart.f90 1.72 CPV/cplib.f90 1.142 CPV/cplib_meta.f90 1.10 CPV/cpr.f90 1.155 CPV/cprsub.f90 1.87 CPV/diis.f90 1.18 CPV/eigs0.f90 1.15 CPV/electrons.f90 1.24 CPV/emptystates.f90 1.27 CPV/exch_corr.f90 1.39 CPV/fft.f90 1.24 CPV/forces.f90 1.20 CPV/fromscra.f90 1.42 CPV/guess.f90 1.18 CPV/init_run.f90 1.32 CPV/inner_loop.f90 1.15 CPV/input.f90 1.126 CPV/ksstates.f90 1.29 CPV/main.f90 1.45 CPV/main_loops.f90 1.20 CPV/mainvar.f90 1.20 CPV/modules.f90 1.59 CPV/move_electrons.f90 1.25 CPV/nl.f90 1.20 CPV/nlcc.f90 1.19 CPV/optical.f90 1.18 CPV/ortho.f90 1.23 CPV/phasefactor.f90 1.13 CPV/potentials.f90 1.43 CPV/print_out.f90 1.54 CPV/pseudopot.f90 1.49 CPV/pseudopot_sub.f90 1.1 CPV/qqberry.f90 1.21 CPV/restart.f90 1.78 CPV/restart_sub.f90 1.54 CPV/runcg.f90 1.24 CPV/runcg_ion.f90 1.19 CPV/runcp.f90 1.38 CPV/rundiis.f90 1.33 CPV/runsd.f90 1.17 CPV/smcp.f90 1.60 CPV/smd.f90 1.27 CPV/stress.f90 1.29 CPV/wannier.f90 1.28 CPV/wave.f90 1.25 CPV/wf.f90 1.42 | - same eletronic occupations array between FPMD/CPV - lot of subroutines taken out from modules and corresponding interface added |
2006-07-31 | |||
16:30 | cavazzon |
PW/pw_restart.f90
1.56 | - subtle bug fix: after a restart the pseudo_dir specified in the data-file.xml was not pointing anymore to the original pseudo location specified in the input file. |
10:03 | dalcorso |
D3/Makefile
1.117 PH/Makefile 1.129 VdW/Makefile 1.5 | Makefile update. |
09:05 | dalcorso |
Gamma/Makefile
1.127 PP/Makefile 1.151 PW/Makefile 1.136 PW/find_group.f90 1.1 PW/summary.f90 1.41 PWCOND/Makefile 1.89 | Added a routine to print the name of the point group. (Only with verbosity="high"). |
2006-07-28 | |||
16:17 | sbraccia |
PW/mix_rho.f90
1.52 | Fixed a harmless array out of bound. C.S. |
13:00 | giannozz |
flib/sph_bes.f90
1.13 | Minor fix to spherical bessel functions (again) |
10:43 | cavazzon |
CPV/Makefile
1.93 CPV/bessel.f90 1.8 CPV/cp_interfaces.f90 1.1 CPV/pseudo_base.f90 1.18 | - new file cp_interfaces.f90 containing the interfaces
to subroutines that will be taken out from the modules.
This will eliminate dependencies and speed-up the compilation TO DEVELOPERS: to take out subroutines from modules follow the example used for bessel2 and bessel3 (bessel.f90 file) - subroutine bessel1 removed |
10:38 | cavazzon |
flib/sph_bes.f90
1.12 | - bug fix, variable ir0 was used before its definition. |
2006-07-27 | |||
17:06 | giannozz |
flib/Makefile
1.55 flib/lapack_t3e.f 1.4 flib/sph_bes.f90 1.11 flib/sph_dbes.f90 1.3 CPV/bessel.f90 1.7 CPV/pseudo_base.f90 1.17 CPV/pseudopot.f90 1.48 | More spherical bessel cleanup |
15:54 | cavazzon |
PW/cdiagh.f90
1.23 | - workaround for a bug of PGI compiler |
13:11 | giannozz |
Modules/stick_base.f90
1.20 | Workaround for Pathscale compiler bug (by Paolo Cazzato) |
13:03 | cavazzon |
CPV/compute_scf.f90
1.24 CPV/cp_fpmd.f90 1.38 CPV/cplib.f90 1.141 CPV/exch_corr.f90 1.38 CPV/potentials.f90 1.42 CPV/stress.f90 1.28 | - adding fix for dual /= 4 in fpmd run - cleanups in vofrho and stress |
13:01 | cavazzon |
Modules/energies.f90
1.19 | - cleanups |
12:54 | giannozz |
Doc/users-guide.tex
1.59 | documentation updated |
2006-07-26 | |||
18:24 | sbraccia |
PW/force_cc.f90
1.17 | Fixed a bug in nlcc contribution to force and stress introduced by the recent modifications to v_of_rho. C.S. |
16:16 | giannozz |
PW/io_rho_xml.f90
1.7 | Empty strings ('') not allowed in standard fortran |
15:18 | dalcorso |
examples/README
1.20 examples/example09/run_example 1.8 examples/example09/reference/ch4.nm.out 1.1 examples/example09/reference/ch4.scf.out 1.1 | Added an example of the lgamma_gamma symmetrization. |
15:02 | dalcorso |
D3/Makefile
1.116 PH/Makefile 1.128 PH/bcast_ph_input.f90 1.22 PH/dynmatrix.f90 1.23 PH/find_equiv_sites.f90 1.1 PH/generate_dynamical_matrix_c.f90 1.1 PH/phcom.f90 1.26 PH/phonon.f90 1.41 PH/phq_readin.f90 1.44 PH/phq_setup.f90 1.26 PH/phq_summary.f90 1.20 PH/set_asr_c.f90 1.1 PH/solve_e.f90 1.39 PH/solve_linter.f90 1.47 | The new variable lgamma_gamma has been introduced in ph.x. This variable is .true. when xq is gamma and only the gamma point is used for k point sampling. The symmetrization used in phcg.x has been imported in ph.x in the case lgamma_gamma=.true.. |
13:22 | giannozz |
flib/Makefile
1.54 flib/sph_bes.f90 1.10 flib/sph_besr.f90 1.3 | Calculation of spherical bessel functions now uses a series expansion for small values of the arguments - it should be numericaly more stable especially for high l - PLEASE CHECK CVS: ---------------------------------------------------------------------- |
13:15 | giannozz |
atomic/compute_phi.f90
1.14 atomic/compute_phius.f90 1.8 atomic/do_mesh.f90 1.8 atomic/find_qi.f90 1.8 | Calls to sph_besr to calculate r*jl(qr) replaced by calls to sph_bes (same calling sequence, calculates jl(qr)) |
13:00 | giannozz |
PW/pw_restart.f90
1.55 Modules/xml_io_base.f90 1.44 | Fixed restarting from 'local' scratch directories, i.e. not visible to all processes. It was not working because pseudopotential files copied into the data directory were not visible to all processors. Workaround (waiting for a better solution): if such a situation arises, pseudopotential files are read from the original "pseudo_dir" instead (which has to be written into the restart file) |
12:19 | cavazzon |
CPV/cplib.f90
1.140 | - bug fix, in blue gene code section. Thanks to C.Bekas |
11:42 | dalcorso |
atomic/ld1_readin.f90
1.32 atomic_doc/INPUT_LD1 1.28 | Small changes. |
2006-07-25 | |||
08:21 | giannozz |
Makefile
1.117 release.sh 1.25 | Save ChangeLogs when packaging a release |
2006-07-24 | |||
21:18 | giannozz |
configure.old
1.11 | Oops, I made a mess with the removal of configure.old ... |
21:15 | giannozz |
Makefile
1.116 README.install 1.24 README.install_old 1.9 configure 1.119 configure.ac 1.101 ifcmods.sh 1.1 make.sys.in 1.25 release.sh 1.24 install/configure 1.119 install/configure.ac 1.101 install/ifcmods.sh 1.1 install/make.sys.in 1.25 | Misc installation changes: - configure updated for mkl v. 8.1 - added some explanation of the meaning of all variables to the template make.sys.in - configure.old and related documentation removed; a short section in README.install explains what to do - the (obsolete) case of ifc v.6 and earlier extracted from configure and configure.old and confined in a single script (ifcmods.sh) |
2006-07-19 | |||
11:09 | cavazzon |
CPV/chargedensity.f90
1.25 CPV/cplib.f90 1.139 CPV/cprsub.f90 1.86 | - fix for BGL machine, thanks to Costas Bekas |
2006-07-18 | |||
15:42 | cavazzon |
CPV/exch_corr.f90
1.37 | - bug fix, gradient correction contribution to stress in fpmd . |
10:33 | cavazzon |
CPV/main_loops.f90
1.19 CPV/potentials.f90 1.41 | - bug fix, call to memstat with a constant argument instead of a pointer. |
2006-07-17 | |||
14:10 | cavazzon |
CPV/fromscra.f90
1.41 | - bug fix, wave initialization with force pairing |
10:16 | cavazzon |
CPV/rundiis.f90
1.32 | - bug fix, argument with wrong dimension, found by xlf90. The error was not found by pgf90. |
09:15 | cavazzon |
CPV/cg.f90
1.16 CPV/cg_sub.f90 1.45 CPV/chargedensity.f90 1.24 CPV/cp_restart.f90 1.71 CPV/cpr.f90 1.154 CPV/emptystates.f90 1.26 CPV/forces.f90 1.19 CPV/fromscra.f90 1.40 CPV/guess.f90 1.17 CPV/init_run.f90 1.31 CPV/ksstates.f90 1.28 CPV/main.f90 1.44 CPV/move_electrons.f90 1.24 CPV/nl.f90 1.19 CPV/optical.f90 1.17 CPV/ortho.f90 1.22 CPV/potentials.f90 1.40 CPV/restart.f90 1.77 CPV/restart_sub.f90 1.53 CPV/runcg.f90 1.23 CPV/runcg_ion.f90 1.18 CPV/runcp.f90 1.37 CPV/rundiis.f90 1.31 CPV/runsd.f90 1.16 CPV/smcp.f90 1.59 CPV/stress.f90 1.27 CPV/wannier.f90 1.27 CPV/wave.f90 1.24 Modules/wave_base.f90 1.17 Modules/wavefunctions.f90 1.9 | - removed the spin dimension from wave function in fpmd routines. Now wave functions array have only 2 indices everywhere, the first for the plane waves, and the second for the electronic states. When a spin calculation is performed the "spin up" states are stored in the first "nupdwn(1)" columns of the wave functions array, and the "spin down" states are stored in the second "nupdwn(2)" columns of the same array. |
08:45 | cavazzon |
PP/pw_export.f90
1.15 | - added the possibility to use the "-input" flag to specify the input file. Contributed by A.Ferretti |
2006-07-12 | |||
22:19 | cavazzon |
PW/pw_restart.f90
1.54 | - Two misplaced iotk_close was causing PP to give it up when some section was missing in data-file.xml (this is always true for data-file.xml generated by CP) - Now PP works with CP for many plot_nums ... still testing |
2006-07-11 | |||
17:11 | cavazzon |
examples/Restart_example/README
1.1 examples/Restart_example/run_example 1.1 examples/Restart_example/reference/sio2.cp.restart.out 1.1 examples/Restart_example/reference/sio2.cp.start.out 1.1 examples/Restart_example/reference/sio2.pw.restart.out 1.1 | - example to demostrate how it is possible to restart with PW from a CP run and vice versa |
16:32 | cavazzon |
CPV/cp_restart.f90
1.70 CPV/emptystates.f90 1.25 CPV/rundiis.f90 1.30 CPV/wave.f90 1.23 | - Updates to data-file generated by CP to make it compatible with PW.
CP can now restart from PW , and PW (at gamma) can restart from CP.
In CP the following control keyword should be specified:
disk_io = 'high'
to save the charge density
In PW the following control keyword should be specified:
restart_mode='restart',
wf_collect = .true.
to save wfc - an example will follow |
14:24 | giannozz |
iotk/src/iotk_dat+CHARACTER1_0.f90
1.5 iotk/src/iotk_dat+CHARACTER1_3.f90 1.4 iotk/src/iotk_dat+COMPLEX1_0.f90 1.4 iotk/src/iotk_dat+COMPLEX1_3.f90 1.4 iotk/src/iotk_dat+COMPLEX2_0.f90 1.4 iotk/src/iotk_dat+COMPLEX2_3.f90 1.4 iotk/src/iotk_dat+INTEGER1_0.f90 1.4 iotk/src/iotk_dat+INTEGER1_3.f90 1.4 iotk/src/iotk_dat+INTEGER2_0.f90 1.4 iotk/src/iotk_dat+INTEGER2_3.f90 1.4 iotk/src/iotk_dat+LOGICAL1_0.f90 1.4 iotk/src/iotk_dat+LOGICAL1_3.f90 1.4 iotk/src/iotk_dat+LOGICAL2_0.f90 1.4 iotk/src/iotk_dat+LOGICAL2_3.f90 1.4 iotk/src/iotk_dat+REAL1_0.f90 1.4 iotk/src/iotk_dat+REAL1_3.f90 1.4 iotk/src/iotk_dat+REAL2_0.f90 1.4 iotk/src/iotk_dat+REAL2_3.f90 1.4 iotk/src/iotk_scan.f90 1.3 | ooops...*.f90 also updated |
12:40 | giannozz |
iotk/src/iotk_scan.spp
1.3 | iotk bug with 64-bit default integers fixed |
10:03 | dalcorso |
PH/bcast_ph_input.f90
1.21 | Bug fix: In the parallel case ph.x could not properly stop after max_seconds. |
2006-07-10 | |||
20:15 | kkudin |
Modules/check_stop.f90
1.13 | prefix.EXIT was broken by the last update (QE-3.1.1 does not work). Kostya |
16:57 | cavazzon |
CPV/fpmdpp.f90
1.12 | - fix: syntax error |
15:58 | cavazzon |
CPV/fpmdpp.f90
1.11 | - cleanup + commets |
15:12 | cavazzon |
Doc/INPUT_CPPP
1.2 | - new flag documented |
15:11 | cavazzon |
CPV/fpmdpp.f90
1.10 | - added flag for ascii/binary file to cppp |
08:50 | dalcorso |
Doc/users-guide.tex
1.58 | Small changes. |
08:46 | dalcorso |
atomic/gener_pseudo.f90
1.20 atomic/pseudovloc.f90 1.10 atomic/write_results.f90 1.14 atomic/write_resultsps.f90 1.8 | Small improvements to the output of the atomic code. |
2006-07-07 | |||
20:13 | sbraccia |
PH/dynmat_us.f90
1.17 PH/setup_dgc.f90 1.10 PP/add_shift_cc.f90 1.5 PP/pw2casino.f90 1.32 PP/work_function.f90 1.15 PW/allocate_fft.f90 1.13 PW/clean_pw.f90 1.31 PW/electrons.f90 1.113 PW/force_cc.f90 1.16 PW/gradcorr.f90 1.25 PW/mix_rho.f90 1.51 PW/potinit.f90 1.38 PW/pwcom.f90 1.100 PW/read_file.f90 1.40 PW/restart_in_ions.f90 1.17 PW/set_rhoc.f90 1.20 PW/stres_cc.f90 1.15 PW/stres_gradcorr.f90 1.12 PW/update_pot.f90 1.39 PW/v_of_rho.f90 1.27 D3/d3vrho.f90 1.16 Gamma/cg_setupdgc.f90 1.9 Gamma/dynmatcc.f90 1.13 PH/dynmatcc.f90 1.10 | 1) v_of_rho has been rearranged in order to reduce the number of FFTs per step. Now the input of v_of_rho is the charge density in both real and reciprocal space (always available within the scf loop); the output is unchanged. This permits to get rid of one FFT for the calculation of V-Hartree and one for the calculation of V-XC (\nabla rhr in GGA). Array dimensions removed from the list of arguments of several routines (they are read from the modules). Unused variables removed. 2) mix_rho has been modified in order to mix only the fourier components of the smooth part of the density. The FFTs in the local-TF preconditioning are done using the coarse mesh (cft3s). The performance of the mixing is almost unchanged, but the mixing itself is much cheaper. Cleanup of unused variables. Please, check for posible side effects of these modifications. C.S. |
08:37 | tag QE-3-1-1 added | ||
08:37 | dalcorso |
PW/readin.f90
1.26 | Bug fix: with the old pseudopotentials format, zv was not passed from pw.x to the other programs. |
08:17 | giannozz |
GUI/PWgui/VERSION
1.12 | Version number updated for the GUI as well |
2006-07-06 | |||
15:50 | giannozz |
configure
1.118 install/configure 1.118 configure.ac 1.100 include/c_defs.h 1.6 include/defs.h.README 1.10 install/configure.ac 1.100 | Added support for Pathscale compiler (courtesy of Paolo Cazzato) |
14:56 | dalcorso |
PH/drho.f90
1.15 PH/dvanqq.f90 1.19 PH/solve_linter.f90 1.46 | Bug fix: The recover of a phonon calculation with ldisp=.true. was not correct. |
14:48 | dalcorso |
PH/phq_recover.f90
1.16 PH/solve_linter.f90 1.45 | Bug fix: int1 and int2 are needed to recover the US phonon calculation. They are saved on disk as before. |
14:07 | dalcorso |
PH/phonon.f90
1.40 PW/c_bands.f90 1.55 | Avoid that a phonon run stops during bands calculation. |
13:26 | giannozz |
README.install
1.23 release.sh 1.23 | Minor documentation updated |
13:26 | giannozz |
Doc/refman.tex
1.16 Doc/users-guide.tex 1.57 | Minor documentation update |
12:55 | giannozz |
examples/example06/reference/alas.ph.out
1.12 | Final updates to examples |
12:50 | giannozz |
examples/example02/reference/ni.phX.out
1.11 examples/example07/reference/al.elph.out 1.13 examples/example14/reference/si.d3G.out 1.11 examples/example14/reference/si.d3X.out 1.11 examples/example18/reference/sio2.cp.start.out 1.6 examples/example18/reference/sio2.vc-cp.out 1.7 examples/example18/reference/sio2.vc-cp.restart.out 1.7 examples/example19/reference/h2o-mol1.out 1.16 examples/example19/reference/h2o-mol2.out 1.17 examples/example19/reference/h2o-mol3.out 1.17 examples/example20/reference/nh3.out 1.16 examples/example21/reference/h2o-32.out 1.11 examples/example21/reference/h2o-64.out 1.10 examples/example23/reference/h2o.efield.out 1.17 examples/example25/reference/feo_LDA.out 1.13 examples/example25/reference/feo_LDA_again.out 1.13 examples/example25/reference/feo_standard.out 1.13 examples/example25/reference/feo_user_ns.out 1.13 examples/example25/reference/feo_wannier.out 1.13 examples/example25/reference/pmw.out 1.11 examples/example27/reference/c4h6.cp.metaGGA.out 1.6 examples/example28/reference/metadyn-cp-T=300K.out 1.3 examples/example28/reference/metadyn-cp.out 1.14 examples/example29/reference/si2.ensemble-dyn.out 1.6 examples/example30/reference/mgo.cp.cg.efield.out 1.6 examples/example30/reference/mgo.cp.cg.out 1.6 examples/example30/reference/mgo.cp.damp.efield.out 1.6 examples/example33/reference/ch4.fpol.out 1.4 | Last updates to the examples |
2006-07-05 | |||
21:31 | sbraccia |
Modules/check_stop.f90
1.12 | The check on stop conditions must be done by ionode(s) and not by meta_ionode, otherwise parallelization on neb images doesn't work anymore. C.S. |
13:04 | giannozz |
atomic_doc/INPUT_LD1
1.27 | Minor documentation update |
09:29 | giannozz |
Doc/restart
1.3 Doc/users-guide.tex 1.56 | documentation updated |
09:28 | giannozz |
PW/electrons.f90
1.112 | Added comments to clarify what "electrons' does |
2006-07-04 | |||
16:26 | cavazzon |
Doc/eps_man.tex
1.2 | - updated documentation for "epsilon" post-processing |
13:50 | degironc |
examples/example25/README
1.2 examples/example25/run_example 1.2 examples/example25/reference/feo_LDA.out 1.12 examples/example25/reference/feo_LDA_again.out 1.12 examples/example25/reference/feo_standard.out 1.12 examples/example25/reference/feo_user_ns.out 1.12 examples/example25/reference/feo_wannier.out 1.12 examples/example25/reference/pmw.out 1.10 | example25 (LDA+U) slightly modified, reference output updated. |
2006-07-03 | |||
10:06 | dalcorso |
Modules/random_numbers.f90
1.2 PH/phq_readin.f90 1.43 | Small bug fix. |
2006-07-01 | |||
15:02 | dalcorso |
upftools/Makefile
1.26 upftools/read_upf_tofile.f90 1.1 | Added a small program to plot what is inside a UPF file. |
2006-06-30 | |||
16:21 | giannozz |
PW/electrons.f90
1.111 | oops... |
15:34 | dalcorso |
atomic/compute_phipot.f90
1.8 | The sign of the wavefunction is computed again. |
15:07 | giannozz |
PW/electrons.f90
1.110 PW/punch.f90 1.38 | Always save current estimate for rho during self-consistency. In this way the code should always find the correct charge density when restarting (please check!) |
10:21 | cavazzon |
CPV/cprsub.f90
1.85 CPV/nlcc.f90 1.18 CPV/pseudopot.f90 1.47 | - bug fix, "kkbeta" mistakenly used in place of "mesh" in non local core correction integrals. |
09:02 | cavazzon |
PW/pw_restart.f90
1.53 | - bug fix / clean-ups contributed by Andrea Ferretti |
09:01 | cavazzon |
Modules/xml_io_base.f90
1.43 | - bug fix / clean-ups contributed by Aandrea Ferretti |
08:54 | tag P added | ||
08:54 | dalcorso |
PH/phonon.f90
1.39 | Initialization of check_stop in the phonon code. |
2006-06-29 | |||
22:43 | kkudin |
Modules/autopilot.f90
1.7 Modules/input_parameters.f90 1.120 Modules/ions_nose.f90 1.11 Modules/read_namelists.f90 1.130 CPV/input.f90 1.125 Doc/INPUT_CP 1.54 | Added a new thermostat type (nhptyp=3) with a control array 'nhgrp', allowing fine control over how thermostats are assigned to atoms Kostya |
16:12 | dalcorso |
Gamma/Makefile
1.126 PH/Makefile 1.127 | Makefile updated to compile previous commit. |
15:14 | dalcorso |
Modules/read_namelists.f90
1.129 PW/c_bands.f90 1.54 PW/electrons.f90 1.109 | Introduced the possibility to stop (with max_seconds) and restart a band calculation. |
13:18 | dalcorso |
PW/c_bands.f90
1.53 | Small problem with clocks. |
11:59 | giannozz |
CPV/phasefactor.f90
1.12 | Workaround for error with Pathscale compiler |
11:06 | cavazzon |
CPV/fromscra.f90
1.39 CPV/main.f90 1.43 CPV/nl.f90 1.18 CPV/potentials.f90 1.39 CPV/restart_sub.f90 1.52 CPV/rundiis.f90 1.29 | - clean-ups |
11:04 | cavazzon |
Doc/INPUT_CP
1.53 Doc/eps_man.tex 1.1 | - updated documentation for CP - user and reference manual for epsilon.x post processing, contributed by Andrea Benassi |
11:02 | cavazzon |
PP/Makefile
1.150 PP/epsilon.f90 1.1 | - postprocessing to calculate real and imaginary epsilon(w) and jdos. Contributed by Andrea Benassi. |
08:29 | giannozz |
examples/VCSexample/reference/As.vcs00.out
1.2 examples/VCSexample/reference/As.vcs500.out 1.2 examples/example01/reference/al.band.cg.out 1.13 examples/example01/reference/al.band.david.out 1.14 examples/example01/reference/al.scf.cg.out 1.12 examples/example01/reference/al.scf.david.out 1.12 examples/example01/reference/cu.band.cg.out 1.13 examples/example01/reference/cu.band.david.out 1.14 examples/example01/reference/cu.scf.cg.out 1.11 examples/example01/reference/cu.scf.david.out 1.12 examples/example01/reference/ni.band.cg.out 1.13 examples/example01/reference/ni.band.david.out 1.14 examples/example01/reference/ni.scf.cg.out 1.11 examples/example01/reference/ni.scf.david.out 1.12 examples/example01/reference/si.band.cg.out 1.13 examples/example01/reference/si.band.david.out 1.14 examples/example01/reference/si.scf.cg.out 1.12 examples/example01/reference/si.scf.david.out 1.12 examples/example02/reference/c.phG.out 1.10 examples/example02/reference/c.scf.out 1.12 examples/example02/reference/ni.nscf.out 1.12 examples/example02/reference/ni.phX.out 1.10 examples/example02/reference/ni.scf.out 1.12 examples/example02/reference/si.nscfX.out 1.12 examples/example02/reference/si.nscfXsingle.out 1.12 examples/example02/reference/si.phG.out 1.10 examples/example02/reference/si.phX.out 1.10 examples/example02/reference/si.phXsingle.out 1.10 examples/example02/reference/si.scf.out 1.12 examples/example03/reference/al001.mm.out 1.16 examples/example03/reference/al001.rx.out 1.14 examples/example03/reference/co.rx.out 1.13 examples/example04/reference/si.md2.out 1.13 examples/example04/reference/si.md2_G3X.out 1.13 examples/example04/reference/si.md8.out 1.13 examples/example05/reference/si.band.out 1.12 examples/example05/reference/si.pp_rho.out 1.11 examples/example05/reference/si.scf.out 1.12 examples/example05/reference/sibands.dat 1.5 examples/example05/reference/sibands.ps 1.7 examples/example06/reference/alas.freq 1.10 examples/example06/reference/alas.ph.out 1.11 examples/example06/reference/alas.phdos 1.10 examples/example06/reference/alas.scf.out 1.13 examples/example06/reference/matdyn.modes 1.10 examples/example07/reference/al.elph.out 1.12 examples/example07/reference/al.scf.fit.out 1.3 examples/example07/reference/al.scf.out 1.13 examples/example07/reference/lambda 1.3 examples/example08/reference/ni.dos 1.6 examples/example08/reference/ni.dos.out 1.12 examples/example08/reference/ni.fs.bxsf 1.3 examples/example08/reference/ni.pdos.out 1.10 examples/example08/reference/ni.pdos_atm#1(Ni)_wfc#1(s) 1.8 examples/example08/reference/ni.pdos_atm#1(Ni)_wfc#2(d) 1.8 examples/example08/reference/ni.pdos_tot 1.6 examples/example08/reference/ni.scf.out 1.12 examples/example09/reference/dynmat.out 1.3 examples/example09/reference/sih4.nm.out 1.9 examples/example09/reference/sih4.scf.out 1.11 examples/example10/reference/BP.out 1.12 examples/example10/reference/chg.out 1.12 examples/example11/reference/O.out 1.14 examples/example11/reference/O_gamma.out 1.11 examples/example11/reference/al.out 1.13 examples/example12/reference/AlwireAl.cond.out 1.9 examples/example12/reference/AlwireH.cond.out 1.11 examples/example12/reference/AlwireH.scf.out 1.13 examples/example12/reference/al.cond.out 1.10 examples/example12/reference/al.scf.out 1.13 examples/example12/reference/alwire.cond.out 1.10 examples/example12/reference/alwire.scf.out 1.13 examples/example12/reference/alwire1.scf.out 1.9 examples/example12/reference/bands.al.co 1.10 examples/example12/reference/bands.al.im 1.10 examples/example12/reference/bands.al.re 1.4 examples/example12/reference/bands.alwire.im 1.10 examples/example12/reference/bands.alwire.re 1.6 examples/example12/reference/bands.ni_down.im 1.10 examples/example12/reference/bands.ni_down.re 1.6 examples/example12/reference/ni.cond.out 1.10 examples/example12/reference/ni.scf.out 1.13 examples/example12/reference/trans.alwireh 1.8 examples/example13/reference/cu.band.out 1.14 examples/example13/reference/cu.cg.out 1.14 examples/example13/reference/cu.scf.out 1.13 examples/example13/reference/fe.angl.out 1.14 examples/example13/reference/fe.band.out 1.14 examples/example13/reference/fe.pen.out 1.15 examples/example13/reference/fe.scf.out 1.14 examples/example13/reference/fe.total.out 1.11 examples/example13/reference/ni.band.out 1.14 examples/example13/reference/ni.scf.out 1.14 examples/example13/reference/o2.relax.out 1.15 examples/example14/reference/si.anh_G 1.10 examples/example14/reference/si.anh_X 1.10 examples/example14/reference/si.d3G.out 1.10 examples/example14/reference/si.d3X.out 1.10 examples/example14/reference/si.nscf.out 1.11 examples/example14/reference/si.phG.out 1.9 examples/example14/reference/si.phX.out 1.9 examples/example14/reference/si.scf.out 1.11 examples/example15/reference/alas.dynG 1.7 examples/example15/reference/alas.ph.out 1.5 examples/example15/reference/alas.scf.out 1.12 examples/example16/reference/AlAs110.pp_stm+.out 1.10 examples/example16/reference/AlAs110.pp_stm-.out 1.10 examples/example16/reference/AlAs110re.nonscf.out 1.12 examples/example16/reference/AlAs110re.scf.out 1.13 examples/example17/reference/H2+H-cp.out 1.2 examples/example17/reference/H2+H-cp.path 1.2 examples/example17/reference/H2+H.axsf 1.15 examples/example17/reference/H2+H.dat 1.16 examples/example17/reference/H2+H.int 1.15 examples/example17/reference/H2+H.out 1.18 examples/example17/reference/H2+H.path 1.14 examples/example17/reference/H2+H.xyz 1.15 examples/example17/reference/asymmetric_H2+H.axsf 1.14 examples/example17/reference/asymmetric_H2+H.dat 1.14 examples/example17/reference/asymmetric_H2+H.int 1.15 examples/example17/reference/asymmetric_H2+H.out 1.18 examples/example17/reference/asymmetric_H2+H.path 1.14 examples/example17/reference/asymmetric_H2+H.xyz 1.14 examples/example17/reference/symmetric_H2+H.axsf 1.13 examples/example17/reference/symmetric_H2+H.dat 1.14 examples/example17/reference/symmetric_H2+H.int 1.14 examples/example17/reference/symmetric_H2+H.out 1.18 examples/example17/reference/symmetric_H2+H.path 1.14 examples/example17/reference/symmetric_H2+H.xyz 1.13 examples/example18/reference/sio2.cp.restart.out 1.4 examples/example18/reference/sio2.cp.start.out 1.5 examples/example18/reference/sio2.vc-cp.out 1.6 examples/example18/reference/sio2.vc-cp.restart.out 1.6 examples/example19/reference/h2o-mol1.out 1.15 examples/example19/reference/h2o-mol2.out 1.16 examples/example19/reference/h2o-mol3.out 1.16 examples/example20/reference/nh3.out 1.15 examples/example21/reference/h2o-32.out 1.10 examples/example21/reference/h2o-64.out 1.9 examples/example22/reference/bands.pt.im 1.5 examples/example22/reference/pt.cond.out 1.8 examples/example22/reference/pt.cond_t.out 1.2 examples/example22/reference/pt.nscf.out 1.14 examples/example22/reference/pt.scf.out 1.15 examples/example22/reference/pt.tet.out 1.10 examples/example22/reference/pt4.out 1.2 examples/example23/reference/h2o.efield.out 1.16 examples/example23/reference/h2o.wannier.out 1.15 examples/example24/reference/quartz.efg.out 1.7 examples/example24/reference/quartz.scf.out 1.10 examples/example25/reference/feo_LDA.out 1.11 examples/example25/reference/feo_LDA_again.out 1.11 examples/example25/reference/feo_standard.out 1.11 examples/example25/reference/feo_user_ns.out 1.11 examples/example25/reference/feo_wannier.out 1.11 examples/example25/reference/pmw.out 1.9 examples/example26/reference/smd1.out 1.8 examples/example26/reference/smd2.out 1.8 examples/example26/reference/smd3.out 1.8 examples/example26/reference/smd4.out 1.8 examples/example26/reference/smd5.out 1.8 examples/example26/reference/smd6.out 1.8 examples/example26/reference/smd7.out 1.8 examples/example27/reference/c4h6.cp.metaGGA.out 1.5 examples/example28/reference/metadyn-cp-T=300.axsf 1.2 examples/example28/reference/metadyn-cp-T=300.metadyn 1.2 examples/example28/reference/metadyn-cp-T=300K.out 1.2 examples/example28/reference/metadyn-cp.axsf 1.7 examples/example28/reference/metadyn-cp.out 1.13 examples/example28/reference/metadyn-pw.axsf 1.8 examples/example28/reference/metadyn-pw.metadyn 1.7 examples/example28/reference/metadyn-pw.out 1.10 examples/example29/reference/si2.ensemble-dyn.out 1.5 examples/example30/reference/mgo.cp.cg.efield.out 1.5 examples/example30/reference/mgo.cp.cg.out 1.5 examples/example30/reference/mgo.cp.damp.efield.out 1.5 examples/example31/reference/si.scf.efield.out 1.3 examples/example31/reference/si.scf.efield2.out 1.3 examples/example31/reference/si.scf.out 1.3 examples/example32/reference/h2o.cp.out 1.4 examples/example33/reference/ch4.fpol.out 1.3 examples/example33/reference/ch4.scf.out 1.3 examples/example34/reference/ch4.scf.out 1.3 examples/example34/reference/ch4.vdw.out 1.3 | All examples updated |
2006-06-28 | |||
16:45 | dalcorso |
PW/realus.f90
1.6 | newd_r generalized to the noncolinear/spin-orbit case. Now it can be tested also in these cases. |
09:40 | dalcorso |
PW/realus.f90
1.5 | Bug fix: normalization of deeq corrected for the parallel case. |
00:25 | sbraccia |
examples/example28/run_example
1.6 | Minor modification of meta-dynamics example. C.S. |
2006-06-27 | |||
16:26 | dalcorso |
PW/punch.f90
1.37 | Bug fix: the restart was not working correctly after a clean stop_run. |
16:06 | dalcorso |
Modules/read_namelists.f90
1.128 PW/newd.f90 1.30 | Added missing bcast of the tqr variable. Cleanup of newd_nc. |
2006-06-26 | |||
14:34 | sbraccia |
PW/c_bands.f90
1.52 | What I thought was a bug in the cg diagonalization was instead my misunderstanding. Status quo ante recovered. C.S. |
07:51 | cavazzon |
CPV/cplib.f90
1.138 CPV/emptystates.f90 1.24 CPV/forces.f90 1.18 CPV/fromscra.f90 1.38 CPV/init_run.f90 1.30 CPV/input.f90 1.124 CPV/ksstates.f90 1.27 CPV/main.f90 1.42 CPV/optical.f90 1.16 CPV/potentials.f90 1.38 CPV/print_out.f90 1.53 CPV/restart_sub.f90 1.51 CPV/runcg.f90 1.22 CPV/runcg_ion.f90 1.17 CPV/runcp.f90 1.36 CPV/rundiis.f90 1.28 CPV/runsd.f90 1.15 | - clean-ups |
07:50 | cavazzon |
clib/memstat.c
1.12 | - allocated memory statistic using mallinfo. Mallinfo seems the most used function to get the allocated memory by a process. Is available on Linux and AIX, and possibly on many other systems. |
07:43 | cavazzon |
Modules/input_parameters.f90
1.119 Modules/read_namelists.f90 1.127 | - removed unused variables |
2006-06-25 | |||
23:15 | sbraccia |
CPV/cpr.f90
1.153 CPV/input.f90 1.123 Doc/INPUT_CP 1.52 | Added to CP the possibility to remove the total torque acting on the system (useful to simulate an isolated system). Documentation updated. C.S. |
2006-06-23 | |||
18:54 | sbraccia |
PW/compute_scf.f90
1.45 | Another bug-fix related to the istep initialization. C.S. |
15:47 | giannozz |
TODO
1.67 makedeps.sh 1.27 Modules/fft_scalar.f90 1.44 install/makedeps.sh 1.27 PW/cft3s.f90 1.30 PW/ns_adj.f90 1.5 PW/pwcom.f90 1.99 include/defs.h.README 1.9 Doc/CREDITS 1.21 Doc/users-guide.tex 1.55 | Added support for Intel MKL v.8 FFTs (courtesy of Nicolas Lacorne). Preprocessing flag -D__FFTMKL8 must be used (configure hasn't been configured for this case). Whoever has access to MKL v.8 is invited to try and to report if it works better than FFTW. Note from the author: "it requires a minor bug correction in the MKL. It has been submitted to Intel and will be integrated in their next release." |
13:46 | giannozz |
CPV/cg_sub.f90
1.44 CPV/cpr.f90 1.152 CPV/inner_loop.f90 1.14 CPV/print_out.f90 1.52 CPV/smcp.f90 1.58 Modules/cell_base.f90 1.42 Modules/constants.f90 1.23 Modules/electrons_base.f90 1.32 Modules/ions_nose.f90 1.10 Modules/read_namelists.f90 1.126 | Minor cleanup of unused variables and of constants |
10:32 | giannozz |
Doc/INPUT_PW
1.80 | Documentation updated |
09:29 | giannozz |
CPV/cp_restart.f90
1.69 | Missing deallocation was causing errors |
2006-06-22 | |||
20:19 | sbraccia |
PW/complex_diis_module.f90
1.7 PW/real_diis_module.f90 1.7 PW/vcsmd.f90 1.29 | Fixed few bugs related to istep initialization: since it counts the number of self-consistent cycles is starts from zero. C.S. |
20:16 | sbraccia |
PW/c_bands.f90
1.51 | Fixed a bug in CG diagonalization: the algorithm was initialised at each scf iteration except the first one (it should be the opposite). C.S. |
20:10 | sbraccia |
VdW/check_v_eff.f90
1.2 | Removed unused variable. C.S. |
17:58 | degironc |
PW/electrons.f90
1.108 | LDA+U: check for starting_ns should work again ! |
16:43 | degironc |
PP/average.f90
1.25 | improved windowing for macroscopic averages. |
15:41 | giannozz |
Doc/users-guide.tex
1.54 | Documentation updated |
13:21 | sbraccia |
Modules/metadyn_base.f90
1.12 Modules/metadyn_io.f90 1.8 Modules/path_base.f90 1.60 PW/init_run.f90 1.21 PW/input.f90 1.188 PW/move_ions.f90 1.60 PW/stop_run.f90 1.13 | Cleanup of unused variables. C.S. |
13:17 | sbraccia |
PW/compute_fes_grads.f90
1.39 PW/dynamics_module.f90 1.14 PW/update_pot.f90 1.38 | Fixed few bugs in meta-dynamics calculation (related to recent modifications of MD). C.S. |
13:15 | sbraccia |
Modules/constraints_module.f90
1.41 Modules/input_parameters.f90 1.118 Modules/read_cards.f90 1.74 Doc/INPUT_CP 1.51 Doc/INPUT_PW 1.79 | Added a new constraint type (bennett projection). Code provided by Guido Roma. C.S. |
10:05 | cavazzon |
CPV/Makefile
1.92 CPV/cg_sub.f90 1.43 CPV/cp_restart.f90 1.68 CPV/cplib.f90 1.137 CPV/cpr.f90 1.151 CPV/dealloc.f90 1.15 CPV/eigs0.f90 1.14 CPV/electrons.f90 1.23 CPV/emptystates.f90 1.23 CPV/forces.f90 1.17 CPV/fromscra.f90 1.37 CPV/init.f90 1.32 CPV/init_run.f90 1.29 CPV/inner_loop.f90 1.13 CPV/ksstates.f90 1.26 CPV/main.f90 1.41 CPV/nl.f90 1.17 CPV/nl_base.f90 1.18 CPV/optical.f90 1.15 CPV/ortho.f90 1.21 CPV/ortho_base.f90 1.19 CPV/problem_size.f90 1.12 CPV/restart_sub.f90 1.50 CPV/runcg.f90 1.21 CPV/runcp.f90 1.35 CPV/rundiis.f90 1.27 CPV/smcp.f90 1.57 CPV/stress.f90 1.26 CPV/wannier.f90 1.26 CPV/wave.f90 1.22 | - empty states calculation implemented also for CP - some more merging - some dependency removed - clean-ups |
2006-06-21 | |||
12:33 | dalcorso |
upftools/ncpp2upf.f90
1.16 | In some cases the UPF pseudopotential generated by ncpp2upf was not working in the atomic code. |
2006-06-18 | |||
20:38 | sbraccia |
Modules/input_parameters.f90
1.117 | Cleanup. C.S. |
2006-06-16 | |||
10:29 | giannozz |
PW/efermig.f90
1.13 PW/efermit.f90 1.13 | 13.6058 => rytoev |
10:21 | giannozz |
Modules/cell_base.f90
1.41 Modules/constants.f90 1.22 Modules/electrons_base.f90 1.31 Modules/ions_nose.f90 1.9 | terahertz and au_terahertz merged |
10:11 | giannozz |
Doc/INPUT_CP
1.50 Doc/INPUT_PW 1.78 | Documentaion updated |
10:10 | giannozz |
Modules/constants.f90
1.21 Modules/ions_base.f90 1.41 Modules/path_base.f90 1.59 Modules/path_io_routines.f90 1.36 PW/input.f90 1.187 CPV/cp_fpmd.f90 1.37 CPV/cpr.f90 1.150 CPV/eigs0.f90 1.13 CPV/electrons.f90 1.22 CPV/emptystates.f90 1.22 CPV/main.f90 1.40 CPV/move_electrons.f90 1.23 CPV/path_routines.f90 1.19 CPV/polarization.f90 1.9 CPV/print_out.f90 1.51 CPV/runcp.f90 1.34 CPV/rundiis.f90 1.26 CPV/wave_types.f90 1.7 | Some cleanup of unit conversion variables (more to come): scmass => amu_au , au => autoev |
07:57 | giannozz |
Modules/constants.f90
1.20 Modules/version.f90 1.10 | - since there are two definitions of Ry, they should at least be the same !!! - version updated to 3.1.1 (hopefully coming soon to a theater near you) |
2006-06-15 | |||
16:36 | cavazzon |
PW/pw_restart.f90
1.52 | - bug fix, wrong dimension "npwx" read from restart file in a parallel run, could cause the code crashing. |
14:27 | sbraccia |
Modules/control_flags.f90
1.55 Modules/input_parameters.f90 1.116 Modules/read_namelists.f90 1.125 Doc/INPUT_PW 1.77 PW/forces.f90 1.22 PW/input.f90 1.186 | Added a logical flag (remove_rigid_rot) used to remove the total torque acting on the system (useful to simulate an isolated system). Documentation updated. C.S. |
13:56 | sbraccia |
Modules/path_base.f90
1.58 | Fixed a bug in the code for the calculation of free-energy barriers. C.S. |
2006-06-14 | |||
15:26 | cavazzon |
PW/pw_restart.f90
1.51 | - bug fix, version 3.1 was not able to restart properly when the number of processors were changed |
14:15 | giannozz |
PH/elphon.f90
1.27 PH/symm.f90 1.2 | - Electron-phonon symmetrization simplified (but still a mess) - default for ngauss1 in el-phon calculation set to simple gaussian (ngauss1=0) . There is no reason to use Methfessel-Paxton broadening to represent the delta. |
2006-06-13 | |||
18:10 | sbraccia |
flib/Makefile
1.53 flib/remove_tot_torque.f90 1.1 | Added a routine to remove the total torque acting on the atoms of an isolated system. C.S. |
15:35 | dalcorso |
PW/atomic_wfc_nc.f90
1.5 | Small bug fix: vanishing components of the starting wavefunctions were not set to zero in the spin-orbit case. |
13:06 | giannozz |
Doc/INPUT_PW
1.76 Doc/users-guide.tex 1.53 | Documentation updated (again) |
10:54 | giannozz |
Doc/INPUT_PW
1.75 | Documentation updated - the case 'phonon' is rather weird, though |
2006-06-12 | |||
10:44 | giannozz |
PW/potinit.f90
1.37 | Harmonization of thresholds for charge density normalization check: * 10{^-7} for renormalization/warning * 10^{-3} for error stop |
2006-06-11 | |||
22:49 | sbraccia |
Modules/bfgs_module.f90
1.51 PW/move_ions.f90 1.59 | Few fixes to make bfgs algorithm compatible with the new restarting procedure. C.S. |
2006-06-08 | |||
15:44 | dalcorso |
Modules/xml_io_base.f90
1.42 | Added missing bcast. |
15:22 | giannozz |
Doc/INPUT_CP
1.49 | Documentation update |
14:52 | giannozz |
PW/pw_restart.f90
1.50 PW/read_file.f90 1.39 | Some of the data written by PW in the XML file is no longer required when reading the file but assigned default values if absent. The data affected is mainly composed of exotic options (lda_plus_u, kunit, ...) or by quantities that may not necessarily be present: symmetry, Efermi, number of atomic wavefunctions, etc. This allows postprocessing of files produced by CP and by the previous version. For the same reason the new tag PP_CHECK issues a warning without stopping. Broadcasting of t_rev and domag was missing. |
11:59 | giannozz |
Modules/xml_io_base.f90
1.41 | do not crash if new flag PP_CHECK_FILE is not found |
08:51 | giannozz |
install/Make.bgl
1.2 | Preprocessing options should be -D__BGL -D__TRUE_BGL |
2006-06-07 | |||
02:01 | sbraccia |
Doc/INPUT_PW
1.74 Modules/constraints_module.f90 1.40 Modules/input_parameters.f90 1.115 Modules/read_namelists.f90 1.124 Modules/xml_io_base.f90 1.40 PW/dynamics_module.f90 1.13 PW/input.f90 1.185 PW/move_ions.f90 1.58 PW/pw_restart.f90 1.49 PW/pwscf.f90 1.41 PW/read_file.f90 1.38 PW/stop_run.f90 1.12 PW/update_pot.f90 1.37 | Fixed two bugs (one related to the removal of the prefix.md file, the other to the extrapolation of the charge) in the restart procedure of a MD run. Added a control flag in the restart file used to verify if the file contains consistent information that can be used for post-processing. Cleanup of unused features and variables. C.S. |
2006-06-06 | |||
21:39 | kkudin |
CPV/cp_restart.f90
1.67 | Fix another nprint_nfi related bug, related to the I/O and MPI stuff. Kostya |
21:11 | kkudin |
CPV/cpr.f90
1.149 | Fixed a bug, CP should not print trajectory information into files just becauseit is the last step. Kostya |
21:00 | sbraccia |
PW/electrons.f90
1.107 | Diagonalization threshold for the first scf iteration performed after the first ionic step has been reduced to 1.D-6 (previously was 1.D-5). C.S. |
20:41 | kkudin |
CPV/input.f90
1.122 | Add nprint_nfi controls, I forgot to commit this file last time. Kostya |
16:46 | giannozz |
install/Make.altix
1.9 install/Make.bgl 1.1 | Added makefile for BG/L, minor changes for Altix |
16:11 | sbraccia |
CPV/cpr.f90
1.148 CPV/init_run.f90 1.28 | Fixed a bug in constrained MD arising from the fact that in CP positions are sorted by specie. C.S. |
15:42 | giannozz |
PH/raman.f90
1.5 | more explicit error messages |
15:05 | dalcorso |
PW/addusdens.f90
1.22 PW/newd.f90 1.29 | The augmentation part of the magnetization and the magnetic field screening of the D coefficients is not calculated when domag=.false.. |
14:46 | giannozz |
Doc/users-guide.tex
1.52 | Documentation updated |
14:31 | giannozz |
moduledep.sh
1.6 release.sh 1.22 install/moduledep.sh 1.6 | - do not use "sort -d", it serves no purpose and may confuse some systems - update the script for relaese packaging |
14:27 | giannozz |
pwtools/q2r.f90
1.31 | Some compilers may not like a costant string in input format |
2006-06-05 | |||
07:49 | dalcorso |
PWCOND/init_orbitals.f90
1.5 | Bug fix: In particular cases the order of the orbitals was not correct. (A. Smogunov and ADC) (Bug found by G. Sclauzero). |
2006-06-01 | |||
18:32 | sbraccia |
PW/pw_restart.f90
1.48 | Default value for the number of tetrahedra read from the save file set to 0. C.S. |
10:51 | cavazzon |
CPV/Makefile
1.91 CPV/cg.f90 1.15 CPV/cg_sub.f90 1.42 CPV/chargedensity.f90 1.23 CPV/cp_restart.f90 1.66 CPV/cplib.f90 1.136 CPV/cpr.f90 1.147 CPV/cpr_mod.f90 1.18 CPV/cprstart.f90 1.42 CPV/dealloc.f90 1.14 CPV/diis.f90 1.17 CPV/eigs0.f90 1.12 CPV/electrons.f90 1.21 CPV/emptystates.f90 1.21 CPV/fft.f90 1.23 CPV/fftdrv.f90 1.19 CPV/forces.f90 1.16 CPV/fpmdpp.f90 1.9 CPV/fromscra.f90 1.36 CPV/gsmesh.f90 1.11 CPV/guess.f90 1.16 CPV/init.f90 1.31 CPV/init_run.f90 1.27 CPV/input.f90 1.121 CPV/ksstates.f90 1.25 CPV/main.f90 1.39 CPV/mainvar.f90 1.19 CPV/move_electrons.f90 1.22 CPV/nl.f90 1.16 CPV/nlcc.f90 1.17 CPV/ortho.f90 1.20 CPV/phasefactor.f90 1.11 CPV/potentials.f90 1.37 CPV/print_out.f90 1.50 CPV/problem_size.f90 1.11 CPV/pseudopot.f90 1.46 CPV/restart.f90 1.76 CPV/restart_sub.f90 1.49 CPV/runcg.f90 1.20 CPV/runcg_ion.f90 1.16 CPV/runcp.f90 1.33 CPV/rundiis.f90 1.25 CPV/runsd.f90 1.14 CPV/smcp.f90 1.56 CPV/stress.f90 1.25 CPV/wannier.f90 1.25 CPV/wave.f90 1.21 Doc/INPUT_CPPP 1.1 Modules/electrons_base.f90 1.30 Modules/read_cards.f90 1.73 Modules/wavefunctions.f90 1.8 | - cleanups of unused features/source lines/modules - blue gene fix (suggested by C. Bekas) - CP postprocessing documentation - small changes to restart file to allow CP restart from PW run (at gamma). |
09:58 | giannozz |
Doc/BUGS
1.26 Doc/CREDITS 1.20 Doc/users-guide.tex 1.51 | Documentation updated |
08:44 | dalcorso |
Makefile
1.115 | make clean cleans also the VdW directory. |
2006-05-29 | |||
14:12 | dalcorso |
Modules/xml_io_base.f90
1.39 PW/pw_restart.f90 1.47 | The electric field variables are written in data-file.xml. Now punch_plot with plot_num=12 should work. |
09:22 | giannozz |
Doc/users-guide.tex
1.50 | Documentatio updated |
09:20 | giannozz |
pwtools/metadyn_pp.f90
1.4 | Some compilers do not like the declaration of an external function that is not available, even if it is not actually used |
09:18 | giannozz |
CPV/exch_corr.f90
1.36 CPV/runcp.f90 1.32 | Incorrect calls to "errore" fixed |
08:13 | dalcorso |
PW/input.f90
1.184 PW/pw_restart.f90 1.46 PW/setup.f90 1.94 | In a 'bands' calculation, reads the Fermi energy from data-file.xml before deleting it. |
2006-05-28 | |||
18:14 | dalcorso |
PW/pw_restart.f90
1.45 | Bug fix: the fractional translations read by read_file where wrong in some cases. (Problem found by G. Sclauzero) |
13:02 | sbraccia |
Modules/path_variables.f90
1.24 PW/input.f90 1.183 | Removed unused variable. C.S. |
2006-05-26 | |||
14:40 | giannozz |
Doc/INPUT_PP
1.8 Doc/INPUT_PW 1.73 Doc/users-guide.tex 1.49 | Documentation updated |
13:50 | giannozz |
GUI/PWgui/modules/atomic/atomic-event.tcl
1.3 GUI/PWgui/modules/atomic/atomic-help.tcl 1.3 GUI/PWgui/modules/atomic/atomic.tcl 1.5 | GUI for atromic code dl1.x updated |
09:36 | giannozz |
flib/lapack_ibm.f
1.5 | Missing routines added |
07:49 | giannozz |
Modules/fft_scalar.f90
1.43 | SGI + SCSL works, error message removed |
2006-05-25 | |||
15:42 | giannozz |
atomic/test_bessel.f90
1.3 | f90 syntax instead of machine-dependent syntax for array initialization: array = (\ .. \), not [ .. ] |
2006-05-23 | |||
16:50 | kokalj |
GUI/PWgui/ChangeLog
1.16 GUI/PWgui/VERSION 1.11 | synchronizing PWgui modules with QE-3.1 |
16:47 | kokalj |
GUI/PWgui/modules/pw/pw-event.tcl
1.10 GUI/PWgui/modules/pw/pw-help.tcl 1.14 GUI/PWgui/modules/pw/pw.tcl 1.15 GUI/PWgui/modules/atomic/atomic.tcl 1.4 GUI/PWgui/modules/ph/ph-event.tcl 1.3 GUI/PWgui/modules/ph/ph-help.tcl 1.3 GUI/PWgui/modules/ph/ph.tcl 1.3 GUI/PWgui/modules/pp/pp-event.tcl 1.4 GUI/PWgui/modules/pp/pp.tcl 1.5 | synchronizing PWgui modules with QE-3.1 |
16:42 | kokalj |
GUI/Guib/init.tcl
1.4 | updating ... |
2006-05-19 | |||
15:21 | dalcorso |
PWCOND/rotate.f90
1.8 | Clean-up of unused variables. |
2006-05-18 | |||
18:54 | giannozz |
Doc/users-guide.tex
1.48 | Documentation updated with the very latest ifort bugs ! |
16:10 | giannozz |
atomic_doc/INPUT_LD1
1.26 atomic_doc/pseudo-gen.tex 1.4 | documentation updated |
16:09 | giannozz |
Modules/metadyn_base.f90
1.11 CPV/input.f90 1.120 CPV/nl_base.f90 1.17 CPV/pseudopot.f90 1.45 PW/io_rho_xml.f90 1.6 | Various fixes for compilation on Alphas (courtesy of Giovanni Cantele) |
13:46 | giannozz |
atomic/ld1_readin.f90
1.31 atomic/ld1inc.f90 1.17 atomic/run_test.f90 1.14 atomic/test_bessel.f90 1.2 | Test with Bessel functions seems to work in all cases |
2006-05-17 | |||
22:13 | kkudin |
CPV/eigs0.f90
1.11 | Converted "local" variables with uncertain dimensions into allocatable. Please try to do such a conversion whenever you see such cases since they often cause bizzare problems that are hard to pinpoint. Kostya |
16:16 | giannozz |
atomic/Makefile
1.34 atomic/gener_pseudo.f90 1.19 atomic/newd_at.f90 1.5 atomic/read_newpseudo.f90 1.9 atomic/read_pseudoupf.f90 1.11 atomic/run_pseudo.f90 1.12 atomic/run_test.f90 1.13 atomic/start_potps.f90 1.5 atomic/test_bessel.f90 1.1 | - added test in a spherical bessel function basis sets, not yet finished - fixed a weird problem that showed up only with the above test: the D_lm coefficients of the PP were not initialized for the spin-down (is=2) component in the lsda case for non-US PP in separable form (pseudotype=2). How the correct result was obtained anyway is something I still don't understand. Now the D_lm coefficients are always initialized in newd_at, where the screening term is calculated - some cleanup here and there |
2006-05-16 | |||
21:06 | kkudin |
D3/Makefile
1.115 PP/Makefile 1.149 PWCOND/Makefile 1.88 VdW/Makefile 1.4 | Missing electrons_base.o Kostya |
08:18 | tag QE-3-1 added | ||
2006-05-15 | |||
08:18 | giannozz |
Doc/users-guide.tex
1.47 | updated |
08:05 | dalcorso |
PWCOND/condcom.f90
1.9 PWCOND/do_cond.f90 1.17 | Introduced the possibility to generate a grid of 2D k-points. |
07:57 | dalcorso |
PWCOND/compbs_2.f90
1.10 PWCOND/cond_out.f90 1.4 PWCOND/init_cond.f90 1.9 PWCOND/poten.f90 1.12 PWCOND/transmit.f90 1.14 | Small change: stdout used everywhere in pwcond. |
2006-05-12 | |||
15:43 | giannozz |
TODO
1.66 | Tag: QE-3-1 |
15:01 | giannozz |
PW/divide_et_impera.f90
1.16 PW/io_rho_xml.f90 1.5 | The check for the presence of charge density file should be done on one processor only |
10:06 | giannozz |
Doc/CREDITS
1.19 Doc/users-guide.tex 1.46 | documentataion updated |
2006-05-11 | |||
18:48 | sbraccia |
examples/example17/README
1.2 examples/example17/run_example 1.9 examples/example17/reference/H2+H-cp.axsf 1.1 examples/example17/reference/H2+H-cp.dat 1.1 examples/example17/reference/H2+H-cp.int 1.1 examples/example17/reference/H2+H-cp.out 1.1 examples/example17/reference/H2+H-cp.path 1.1 examples/example17/reference/H2+H-cp.xyz 1.1 examples/example17/reference/H2+H.axsf 1.14 examples/example17/reference/H2+H.dat 1.15 examples/example17/reference/H2+H.int 1.14 examples/example17/reference/H2+H.out 1.17 examples/example17/reference/H2+H.path 1.13 examples/example17/reference/H2+H.xyz 1.14 examples/example17/reference/asymmetric_H2+H.int 1.14 examples/example17/reference/asymmetric_H2+H.out 1.17 examples/example17/reference/asymmetric_H2+H.path 1.13 examples/example17/reference/symmetric_H2+H.int 1.13 examples/example17/reference/symmetric_H2+H.out 1.17 examples/example17/reference/symmetric_H2+H.path 1.13 | Added an example of neb calculation done with cp.x. C.S. |
13:49 | sbraccia |
PW/dynamics_module.f90
1.12 | Check on zero linear momentum not done in case of Langevin dynamics. C.S. |
08:07 | giannozz |
Doc/BUGS
1.25 Doc/CREDITS 1.18 Doc/INPUT_PP 1.7 Doc/INPUT_PW 1.72 Doc/refman.tex 1.15 Doc/restart 1.2 Doc/users-guide.tex 1.45 | Documentation updated |
2006-05-10 | |||
22:22 | sbraccia |
pwtools/Makefile
1.63 | Makefile updated. C.S. |
18:51 | sbraccia |
examples/example28/run_example
1.5 examples/example28/reference/metadyn-cp-T=300.axsf 1.1 examples/example28/reference/metadyn-cp-T=300.metadyn 1.1 examples/example28/reference/metadyn-cp-T=300K.out 1.1 examples/example28/reference/metadyn-cp.axsf 1.6 examples/example28/reference/metadyn-cp.metadyn 1.10 examples/example28/reference/metadyn-cp.out 1.12 examples/example28/reference/metadyn-pw.axsf 1.7 examples/example28/reference/metadyn-pw.metadyn 1.6 examples/example28/reference/metadyn-pw.out 1.9 examples/example28/README 1.2 | Meta-dynamics example updated. C.S. |
18:17 | sbraccia |
CPV/compute_fes_grads.f90
1.23 CPV/input.f90 1.119 Modules/constraints_module.f90 1.39 Modules/read_cards.f90 1.72 | Fixed some bugs in finite-temperature meta-dynamics. C.S. |
10:03 | giannozz |
examples/environment_variables
1.9 examples/example18/reference/sio2.cp.start.out 1.4 examples/example18/reference/sio2.vc-cp.out 1.5 examples/example18/reference/sio2.vc-cp.restart.out 1.5 examples/example19/reference/h2o-mol1.out 1.14 examples/example19/reference/h2o-mol2.out 1.15 examples/example19/reference/h2o-mol3.out 1.15 examples/example20/reference/nh3.out 1.14 examples/example21/reference/h2o-32.out 1.9 examples/example21/reference/h2o-64.out 1.8 examples/example23/reference/h2o.efield.out 1.15 examples/example23/reference/h2o.wannier.out 1.14 examples/example26/reference/smd1.out 1.7 examples/example26/reference/smd2.out 1.7 examples/example26/reference/smd3.out 1.7 examples/example26/reference/smd4.out 1.7 examples/example26/reference/smd5.out 1.7 examples/example26/reference/smd6.out 1.7 examples/example26/reference/smd7.out 1.7 examples/example27/reference/c4h6.cp.metaGGA.out 1.4 examples/example28/reference/metadyn-cp.axsf 1.5 examples/example28/reference/metadyn-cp.out 1.11 examples/example28/reference/metadyn-pw.axsf 1.6 examples/example28/reference/metadyn-pw.out 1.8 examples/example29/reference/si2.ensemble-dyn.out 1.4 examples/example30/reference/mgo.cp.cg.efield.out 1.4 examples/example30/reference/mgo.cp.cg.out 1.4 examples/example30/reference/mgo.cp.damp.efield.out 1.4 examples/example32/reference/h2o.cp.out 1.3 examples/example32/reference/h2o.vib.analysis 1.3 examples/example33/reference/ch4.fpol.in 1.2 examples/example33/reference/ch4.fpol.out 1.2 examples/example33/reference/ch4.scf.in 1.2 examples/example33/reference/ch4.scf.out 1.2 examples/example34/reference/ch4.scf.in 1.2 examples/example34/reference/ch4.scf.out 1.2 examples/example34/reference/ch4.vdw.in 1.2 examples/example34/reference/ch4.vdw.out 1.2 | Examples updated. In most cases it is just the compilation date, File 'environment_variables' reverted to its original form |
10:00 | giannozz |
examples/environment_variables
1.8 examples/make_clean 1.2 examples/example18/reference/sio2.cp.restart.out 1.3 | Examples updated. In most cases it is just the compilation date (incorrectly reported until yesterday) |
2006-05-09 | |||
14:37 | dalcorso |
PW/io_rho_xml.f90
1.4 | In the spin-orbit case, the magnetization is written on file only when calculated. |
11:28 | cavazzon |
CPV/emptystates.f90
1.20 CPV/forces.f90 1.15 CPV/ksstates.f90 1.24 CPV/optical.f90 1.14 CPV/runcg.f90 1.19 CPV/runcp.f90 1.31 CPV/rundiis.f90 1.24 | - Bug fix, computation of empty states with FPMD |
07:42 | giannozz |
CPV/Makefile
1.90 | the file containing compilation date is cpver.h, not version.h |
07:34 | giannozz |
examples/example31/reference/si.scf.efield.out
1.2 examples/example31/reference/si.scf.efield2.out 1.2 examples/example31/reference/si.scf.out 1.2 | updated |
07:25 | giannozz |
examples/example25/reference/feo_LDA.out
1.10 examples/example25/reference/feo_LDA_again.out 1.10 examples/example25/reference/feo_standard.out 1.10 examples/example25/reference/feo_user_ns.out 1.10 examples/example25/reference/feo_wannier.out 1.10 examples/example25/reference/pmw.out 1.8 | Example 25 updated - PLEASE VERIFY IF RESULTS ARE CORRECT |
2006-05-08 | |||
15:56 | dalcorso |
examples/example22/run_example
1.8 examples/example22/reference/pt.cond_t.out 1.1 examples/example22/reference/pt4.out 1.1 | A transmission example added to example22. |
13:17 | giannozz |
examples/autopilot-example/water.autopilot.out
1.1 | [no log message] |
13:15 | giannozz |
examples/autopilot-example/run_example_water
1.1 | Example for autopilot feature added |
13:07 | giannozz |
examples/VCSexample/README
1.1 examples/VCSexample/run_example 1.1 examples/VCSexample/reference/As.vcs00.out 1.1 examples/VCSexample/reference/As.vcs500.out 1.1 | Example for Variable_Cell Simulation added |
12:35 | giannozz |
examples/example01/README
1.2 | updated |
12:21 | giannozz |
examples/example14/reference/si.anh_G
1.9 examples/example14/reference/si.anh_X 1.9 examples/example14/reference/si.d3G.out 1.9 examples/example14/reference/si.d3X.out 1.9 examples/example14/reference/si.nscf.out 1.10 examples/example14/reference/si.phG.out 1.8 examples/example14/reference/si.phX.out 1.8 examples/example14/reference/si.scf.out 1.10 | updated |
11:35 | giannozz |
examples/example28/reference/metadyn-cp.axsf
1.4 examples/example28/reference/metadyn-cp.metadyn 1.9 examples/example28/reference/metadyn-cp.out 1.10 examples/example28/reference/metadyn-pw.axsf 1.5 examples/example28/reference/metadyn-pw.metadyn 1.5 examples/example28/reference/metadyn-pw.out 1.7 | updated |
11:32 | giannozz |
examples/example27/reference/c4h6.cp.metaGGA.out
1.3 | updated |
11:16 | cavazzon |
CPV/compute_scf.f90
1.23 CPV/cp_fpmd.f90 1.36 CPV/cplib.f90 1.135 | - error added when dual /= 4 is specified in FPMD - to avoid possible hang when print_clock('fftb') is called added a dummy call to start_clock and stop_clock to all proc. in parallel case. - default nomore for system relaxation increased in NEB calculation. |
10:32 | giannozz |
examples/example24/reference/quartz.efg.out
1.6 examples/example24/reference/quartz.scf.out 1.9 examples/example26/reference/smd1.out 1.6 examples/example26/reference/smd2.out 1.6 examples/example26/reference/smd3.out 1.6 examples/example26/reference/smd4.out 1.6 examples/example26/reference/smd5.out 1.6 examples/example26/reference/smd6.out 1.6 examples/example26/reference/smd7.out 1.6 | updated |
10:28 | giannozz |
examples/example22/reference/bands.pt.im
1.4 examples/example22/reference/bands.pt.re 1.2 examples/example22/reference/pt.cond.out 1.7 examples/example22/reference/pt.nscf.out 1.13 examples/example22/reference/pt.scf.out 1.14 examples/example22/reference/pt.tet.out 1.9 examples/example23/reference/h2o.efield.out 1.14 examples/example23/reference/h2o.wannier.out 1.13 | updated |
10:25 | giannozz |
examples/example21/reference/h2o-32.out
1.8 examples/example21/reference/h2o-64.out 1.7 | updated |
10:22 | giannozz |
examples/example19/reference/h2o-mol1.out
1.13 examples/example19/reference/h2o-mol2.out 1.14 examples/example19/reference/h2o-mol3.out 1.14 examples/example20/reference/nh3.out 1.13 | updated |
10:14 | giannozz |
examples/example18/reference/sio2.cp.restart.out
1.2 examples/example18/reference/sio2.cp.start.out 1.3 examples/example18/reference/sio2.vc-cp.out 1.4 examples/example18/reference/sio2.vc-cp.restart.out 1.4 | updated |
10:07 | giannozz |
examples/example15/reference/alas.dynG
1.6 examples/example15/reference/alas.ph.out 1.4 examples/example15/reference/alas.scf.out 1.11 examples/example16/reference/AlAs110.pp_stm+.out 1.9 examples/example16/reference/AlAs110.pp_stm-.out 1.9 examples/example16/reference/AlAs110re.nonscf.out 1.11 examples/example16/reference/AlAs110re.scf.out 1.12 examples/example17/reference/H2+H.axsf 1.13 examples/example17/reference/H2+H.dat 1.14 examples/example17/reference/H2+H.int 1.13 examples/example17/reference/H2+H.out 1.16 examples/example17/reference/H2+H.path 1.12 examples/example17/reference/H2+H.xyz 1.13 examples/example17/reference/asymmetric_H2+H.axsf 1.13 examples/example17/reference/asymmetric_H2+H.dat 1.13 examples/example17/reference/asymmetric_H2+H.int 1.13 examples/example17/reference/asymmetric_H2+H.out 1.16 examples/example17/reference/asymmetric_H2+H.path 1.12 examples/example17/reference/asymmetric_H2+H.xyz 1.13 examples/example17/reference/symmetric_H2+H.axsf 1.12 examples/example17/reference/symmetric_H2+H.dat 1.13 examples/example17/reference/symmetric_H2+H.int 1.12 examples/example17/reference/symmetric_H2+H.out 1.16 examples/example17/reference/symmetric_H2+H.path 1.12 examples/example17/reference/symmetric_H2+H.xyz 1.12 | updated |
09:57 | giannozz |
examples/example12/reference/AlwireAl.cond.out
1.8 examples/example12/reference/AlwireH.cond.out 1.10 examples/example12/reference/AlwireH.scf.out 1.12 examples/example12/reference/al.cond.out 1.9 examples/example12/reference/al.scf.out 1.12 examples/example12/reference/alwire.cond.out 1.9 examples/example12/reference/alwire.scf.out 1.12 examples/example12/reference/alwire1.scf.out 1.8 examples/example12/reference/bands.al.co 1.9 examples/example12/reference/bands.al.im 1.9 examples/example12/reference/bands.alwire.im 1.9 examples/example12/reference/bands.ni_down.co 1.4 examples/example12/reference/bands.ni_down.im 1.9 examples/example12/reference/bands.ni_down.re 1.5 examples/example12/reference/ni.cond.out 1.9 examples/example12/reference/ni.scf.out 1.12 | updated |
09:53 | giannozz |
examples/example09/reference/dynmat.out
1.2 examples/example09/reference/sih4.dyn.out 1.8 examples/example09/reference/sih4.nm.out 1.8 examples/example09/reference/sih4.scf.out 1.10 examples/example10/reference/BP.out 1.11 examples/example10/reference/chg.out 1.11 examples/example11/reference/O.out 1.13 examples/example11/reference/O_gamma.out 1.10 examples/example11/reference/al.out 1.12 | updated |
09:49 | giannozz |
examples/example08/reference/ni.dos
1.5 examples/example08/reference/ni.dos.out 1.11 examples/example08/reference/ni.fs.bxsf 1.2 examples/example08/reference/ni.pdos.out 1.9 examples/example08/reference/ni.pdos_atm#1(Ni)_wfc#1(s) 1.7 examples/example08/reference/ni.pdos_atm#1(Ni)_wfc#2(d) 1.7 examples/example08/reference/ni.pdos_tot 1.5 examples/example08/reference/ni.scf.out 1.11 | updated |
09:34 | giannozz |
examples/example07/reference/al.elph.out
1.11 examples/example07/reference/al.scf.fit.out 1.2 examples/example07/reference/al.scf.out 1.12 examples/example07/reference/lambda 1.2 | updated |
09:25 | giannozz |
examples/example06/reference/alas.freq
1.9 examples/example06/reference/alas.ph.out 1.10 examples/example06/reference/alas.phdos 1.9 examples/example06/reference/alas.scf.out 1.12 examples/example06/reference/matdyn.modes 1.9 examples/example06/reference/q2r.out 1.9 | updated |
09:21 | giannozz |
examples/example05/reference/si.band.out
1.11 examples/example05/reference/si.plotrho.out 1.5 examples/example05/reference/si.pp_rho.out 1.10 examples/example05/reference/si.rho.dat 1.4 examples/example05/reference/si.rho.ps 1.4 examples/example05/reference/si.scf.out 1.11 examples/example05/reference/sibands.dat 1.4 examples/example05/reference/sibands.ps 1.6 examples/example05/reference/sicharge 1.4 | updated |
09:15 | giannozz |
examples/example04/reference/si.md2.out
1.12 examples/example04/reference/si.md2_G3X.out 1.12 examples/example04/reference/si.md8.out 1.12 | updated |
09:12 | giannozz |
examples/example03/reference/al001.mm.out
1.15 examples/example03/reference/al001.rx.out 1.13 examples/example03/reference/co.rx.out 1.12 | updated |
09:08 | giannozz |
examples/example02/reference/c.phG.out
1.9 examples/example02/reference/c.scf.out 1.11 examples/example02/reference/ni.nscf.out 1.11 examples/example02/reference/ni.phX.out 1.9 examples/example02/reference/ni.scf.out 1.11 examples/example02/reference/si.nscfX.out 1.11 examples/example02/reference/si.nscfXsingle.out 1.11 examples/example02/reference/si.phG.out 1.9 examples/example02/reference/si.phX.out 1.9 examples/example02/reference/si.phXsingle.out 1.9 examples/example02/reference/si.scf.out 1.11 | updated |
08:13 | degironc |
PP/pw2wannier90.f90
1.19 | close unit after use |
2006-05-05 | |||
17:02 | giannozz |
examples/example13/run_example
1.10 examples/example13/reference/cu.band.out 1.13 examples/example13/reference/cu.cg.out 1.13 examples/example13/reference/cu.scf.out 1.12 examples/example13/reference/fe.angl.out 1.13 examples/example13/reference/fe.band.out 1.13 examples/example13/reference/fe.pen.out 1.14 examples/example13/reference/fe.scf.out 1.13 examples/example13/reference/fe.total.out 1.10 examples/example13/reference/ni.band.out 1.13 examples/example13/reference/ni.scf.out 1.13 examples/example13/reference/o2.relax.out 1.14 | Example 13 (noncolinear magnetization) updated - PLEASE CHECK IF THE RESULTS MAKE SENSE. I changed the smearing in some cases from 'gaussian' to cold smearing |
15:37 | degironc |
PP/pw2wannier90.f90
1.18 | minor change in the output format for wfc file as required by wannier90 authors. stefano |
14:05 | umari |
examples/example30/run_example
1.4 examples/example30/reference/mgo.cp.cg.efield.out 1.3 examples/example30/reference/mgo.cp.cg.out 1.3 examples/example30/reference/mgo.cp.damp.efield.out 1.3 | example30 updated P.U. |
14:04 | umari |
examples/example29/README
1.2 examples/example29/run_example 1.4 examples/example29/reference/si2.ensemble-dyn.out 1.3 | example29 updated P.U. |
14:02 | umari |
Doc/INPUT_CP
1.48 | etresh eliminated P.U. |
14:01 | umari |
CPV/cg.f90
1.14 CPV/cg_sub.f90 1.41 CPV/cpr.f90 1.146 CPV/inner_loop.f90 1.12 CPV/input.f90 1.118 | etresh substituted by conv_thr P.U. |
12:23 | giannozz |
CPV/pseudopot.f90
1.44 | Incorrect limit for x -> 0 in the calculation of derivatives of spherical harmonics could lead to loss of precision in stress calculation (noticed by Kostya) |
09:39 | giannozz |
Modules/autopilot.f90
1.6 | Bug fix: electron_damping read but not used (courtesy of G. Cantele) |
09:03 | giannozz |
Doc/CREDITS
1.17 Doc/INPUT_PW 1.71 Doc/users-guide.tex 1.44 | Documentation update. PLEASE CHECK IF THE CHANGES TO THE SPIN-POLARIZED CASES ARE CORRECT. What is the difference between "multiplicity" and "tot_magnetization", by the way ? |
05:33 | dalcorso |
PWCOND/local.f90
1.12 | Missing #ifdef __PARA. |
2006-05-04 | |||
17:26 | giannozz |
examples/example01/run_example
1.3 examples/example01/reference/al.band.cg.out 1.12 examples/example01/reference/al.band.david.out 1.13 examples/example01/reference/al.scf.cg.out 1.11 examples/example01/reference/al.scf.david.out 1.11 examples/example01/reference/cu.band.cg.out 1.12 examples/example01/reference/cu.band.david.out 1.13 examples/example01/reference/cu.scf.cg.out 1.10 examples/example01/reference/cu.scf.david.out 1.11 examples/example01/reference/ni.band.cg.out 1.12 examples/example01/reference/ni.band.david.out 1.13 examples/example01/reference/ni.scf.cg.out 1.10 examples/example01/reference/ni.scf.david.out 1.11 examples/example01/reference/si.band.cg.out 1.12 examples/example01/reference/si.band.david.out 1.13 examples/example01/reference/si.scf.cg.out 1.11 examples/example01/reference/si.scf.david.out 1.11 | Example 1 updated |
14:37 | sbraccia |
Modules/path_base.f90
1.57 Modules/path_io_routines.f90 1.35 | Minor modifications of the output format. C.S. |
14:33 | sbraccia |
PW/cgramg1.f90
1.14 PW/setup.f90 1.93 | Parallel Davidson is tested only for nbndx > 200. Some additional cleanup. C.S. |
13:21 | dalcorso |
PWCOND/local.f90
1.11 | Bug fix: The parallel version of pwcond did not run in some machines. |
08:35 | dalcorso |
VdW/Makefile
1.3 | Makefile updated. |
03:11 | sbraccia |
Modules/xml_io_base.f90
1.38 PW/io_rho_xml.f90 1.3 PW/update_pot.f90 1.36 | Fixed few additional bugs in the new charge-density routines. C.S. |
2006-05-03 | |||
23:24 | cavazzon |
CPV/cp_restart.f90
1.65 CPV/fpmdpp.f90 1.8 CPV/para.f90 1.49 | - conforming other subroutines to new charge density files |
21:08 | giannozz |
D3/Makefile
1.114 Gamma/Makefile 1.125 PH/Makefile 1.126 PP/Makefile 1.148 PW/Makefile 1.135 PW/io_pot.f90 1.15 PW/io_rho_xml.f90 1.2 PW/potinit.f90 1.36 PW/remove_atomic_rho.f90 1.11 PW/update_pot.f90 1.35 PWCOND/Makefile 1.87 | - bug fix: charge density incorrectly read in lsda case - io_pot removed, replaced by read_rho, write_rho. It looks like it is working but more testing is needed - Makeifles updated |
19:59 | kkudin |
CPV/cplib.f90
1.134 | Added some missing stuff in the BGL branch. Added a flag TRUE_BGL |
14:33 | sbraccia |
PH/Makefile
1.125 Gamma/Makefile 1.124 PP/Makefile 1.147 PWCOND/Makefile 1.86 D3/Makefile 1.113 VdW/Makefile 1.2 | Makefiles updated. C.S. |
14:19 | cavazzon |
CPV/chargedensity.f90
1.22 CPV/cprstart.f90 1.41 CPV/environment.f90 1.21 CPV/exch_corr.f90 1.35 CPV/init.f90 1.30 CPV/input.f90 1.117 CPV/nl_base.f90 1.16 CPV/restart_sub.f90 1.48 Modules/input_parameters.f90 1.114 Modules/io_global.f90 1.6 Modules/mp.f90 1.18 Modules/mp_global.f90 1.13 Modules/read_namelists.f90 1.123 Modules/task_groups.f90 1.9 flib/inpfile.f90 1.6 | - Cray XD1 workaround for large communication - BGL porting of CP almost complete. New command line argument "-ntask_groups" to specify the number of task group used in parallelization. to generate an executable with BGL extensions, in the file make.sys the macro __BGL should be specified. |
13:35 | sbraccia |
PW/electrons.f90
1.106 PW/io_rho_xml.f90 1.1 PW/pw_restart.f90 1.44 PW/write_rho.f90 1.3 PW/Makefile 1.134 | Added a routine to read the charge density in the xml format. Both read_rho and write_rho are in the same module io_rho_xml. These routines are now used in pw_restart. Beware anomalous behaviours. C.S. |
02:49 | sbraccia |
PW/print_clock_pw.f90
1.19 PW/setup.f90 1.92 | Parallel Davidson available again. C.S. |
2006-05-02 | |||
18:43 | sbraccia |
Modules/ptoolkit.f90
1.25 | Previous fix (reference to nonexistent matrix element) extended to other calls. C.S. |
16:52 | giannozz |
Modules/xml_io_base.f90
1.37 CPV/cp_restart.f90 1.64 CPV/print_out.f90 1.49 PW/input.f90 1.182 PW/pw_restart.f90 1.43 PW/write_rho.f90 1.2 | - CP: cleanup of dipole printout - PW: do not try to remove the entire prefix.save directory, it doesn't work for many compilers. Remove the prefix.save/data-file.xml file instead when starting a calculation from_scratch to prevent restarting from inconsistent data. Notice that the original content of the prefix.save directory is destroyed (except for the charge density) in the case of a non-scf or band calculation as well. - PW+CP : write rho in binary format; in the LSDA case write rhoup+rhodw in one file and rhoup-rhodw in 'polarization' file (or should it be called 'magnetization' like in the noncolinear case?). Beware: you cannot read LSDA files produced by early versions. |
16:33 | cavazzon |
Modules/ptoolkit.f90
1.24 | - bug fix, removed a reference to a non existint matrix element, which, in any case, was not used. |
01:45 | sbraccia |
PW/electrons.f90
1.105 PW/potinit.f90 1.35 PW/pw_restart.f90 1.42 | Charge density is written on file at each scf step (in the new xml format). Indeed, if the charge-density is not written, neb and alike do not work anymore and becomes impossible to recover from a crash. C.S. |
01:41 | sbraccia |
PW/Makefile
1.133 PW/write_rho.f90 1.1 | Added a routine to write the charge density in the xml format. C.S. |
2006-05-01 | |||
22:14 | sbraccia |
PW/cegterg.f90
1.29 PW/cgramg1.f90 1.13 PW/regterg.f90 1.15 PW/setup.f90 1.91 | Fixed an array out of bound in Gram-Schmidt. Cleanup of parallel Davidson. C.S. |
01:42 | sbraccia |
examples/example28/reference/metadyn-cp.axsf
1.3 examples/example28/reference/metadyn-cp.metadyn 1.8 examples/example28/reference/metadyn-cp.out 1.9 examples/example28/reference/metadyn-pw.axsf 1.4 examples/example28/reference/metadyn-pw.metadyn 1.4 examples/example28/reference/metadyn-pw.out 1.6 | Meta-dynamics example updated. C.S. |
01:07 | sbraccia |
Doc/INPUT_CP
1.47 Doc/INPUT_PW 1.70 CPV/compute_fes_grads.f90 1.22 CPV/cpr.f90 1.145 CPV/input.f90 1.116 Modules/constraints_module.f90 1.38 Modules/input_parameters.f90 1.113 Modules/metadyn_base.f90 1.10 Modules/metadyn_io.f90 1.7 Modules/metadyn_vars.f90 1.4 Modules/read_cards.f90 1.71 PW/compute_fes_grads.f90 1.38 PW/input.f90 1.181 PW/move_ions.f90 1.57 examples/example28/run_example 1.4 | Added a specific card to set the collective variables used in meta-dynamics. This allowes for the possibility of setting constraints that are not collective variables. Example and documentation updated. C.S. |
2006-04-28 | |||
16:27 | cavazzon |
CPV/cp_restart.f90
1.63 | - wrong indexes for lambda, mistake of the previous commit |
15:56 | cavazzon |
CPV/cp_restart.f90
1.62 CPV/exch_corr.f90 1.34 CPV/pseudo_base.f90 1.16 | - bug fix: stress with nlcc |
2006-04-27 | |||
21:25 | sbraccia |
CPV/chargedensity.f90
1.21 | Added a missing #ifdef __PARA. C.S. |
16:19 | giannozz |
Modules/pseudo_types.f90
1.12 Modules/read_upf.f90 1.5 PW/upf_to_internal.f90 1.24 | oops, lloc is NOT written into UPF pseudopotentials... |
15:55 | giannozz |
PW/Makefile
1.132 PW/electrons.f90 1.104 PW/memory.f90 1.25 PW/upf_to_internal.f90 1.23 | - memory.x as implemented was impossible to maintain and basically useless. We need to think to a better way to estimate the memeory usage of a run. - write lloc for UPF PP - do not write rho and potential that are never read |
15:50 | cavazzon |
CPV/chargedensity.f90
1.20 CPV/cplib.f90 1.133 CPV/exch_corr.f90 1.33 CPV/main.f90 1.38 CPV/modules.f90 1.58 CPV/polarization.f90 1.8 CPV/potentials.f90 1.36 CPV/print_out.f90 1.48 CPV/pseudopot.f90 1.43 CPV/runcp.f90 1.30 CPV/stress.f90 1.24 | - polarization is now written again to file prefix.pol - cp stress: local and hartree term computed only for the 6 independent component (instead of all 9 components) - more BGL porting |
15:43 | giannozz |
Doc/refman.tex
1.14 Doc/users-guide.tex 1.43 | Documentation update |
15:10 | giannozz |
Modules/parameters.f90
1.17 Modules/pseudo_types.f90 1.11 Modules/read_upf.f90 1.4 | Read lloc as well with UPF |
14:42 | dalcorso |
PP/local_dos.f90
1.26 PP/punch_plot.f90 1.31 | plotnum=10 should work also in the noncollinear case. Check removed. |
14:37 | dalcorso |
PP/work_function.f90
1.14 | Generalized to non collinear case. |
13:53 | giannozz |
CPV/environment.f90
1.20 CPV/pseudopot.f90 1.42 CPV/qqberry.f90 1.20 | - write to out.N disabled (can be re-enabled by changing environment.f90) - cleanup in stress: sph_bes is the only routine calculating j_l(x) . It wasn't properly called in previous versions for meshes starting at r=0 (output was one index off). Now it should really work in all cases (please test) - call to bess in qqberry replaced by call to sph_bes (please test) |
08:40 | degironc |
PW/orthoatwfc.f90
1.19 | LDA+U: original version of orthoatmwfc (where normalization of atomic-wfc is not enforced) is reintroduced. Forces and stresses are again consistent. stefano |
02:22 | kkudin |
CPV/pseudopot.f90
1.41 | Tracked down the differences between the stress in the ancient CP and
in the recent CVS. For a small test, the stress for USPPs now agrees
much better with the ancient CP code. All the interested parties
please test. For the fix, backported the old CP's "bess" routine, since the logic for "sph_bes" was the cause of the differences. Please be careful when making "sph_bes" work for tpre=.true. Another puzzle - converged CP energies were identical from the ancient CP through CP in PWSCF v2.1, but now are slightly different (same machine, compiler, etc.) The biggest difference is the exchange-correlation energy. Does anyone know what is the EXACT reason for this? Kostya |
2006-04-26 | |||
20:45 | sbraccia |
PW/setup.f90
1.90 | Parallel Davidson temporarily disabled. C.S. |
13:53 | mazzarel |
Doc/PAW_Regular_Grid.tex
1.1.2.3 | <develop_PAW> readme files updated |
12:30 | mazzarel |
PW/electrons.f90
1.90.2.3 PW/grid_paw_routines.f90 1.1.2.7 PW/grid_paw_variables.f90 1.1.2.9 PW/hinit0.f90 1.11.2.4 PW/init_run.f90 1.15.2.2 PW/mix_rho.f90 1.48.2.1 PW/potinit.f90 1.33.2.3 PW/sum_band.f90 1.43.2.3 | new mix_rho mixes occ. of augm. channels too; new routine paw_prod_p ; atomic_becsum generalized to nspin=2; minor changes (RM) |
07:38 | degironc |
PP/pw2wannier90.f90
1.17 Modules/wannier.f90 1.4 | small changes to pw -> wannier90 |
2006-04-24 | |||
17:32 | sbraccia |
Doc/INPUT_PW
1.69 Modules/control_flags.f90 1.54 Modules/input_parameters.f90 1.112 Modules/read_namelists.f90 1.122 PW/c_bands.f90 1.50 PW/clean_pw.f90 1.30 PW/compute_fes_grads.f90 1.37 PW/compute_scf.f90 1.44 PW/init_run.f90 1.20 PW/input.f90 1.180 PW/pwcom.f90 1.98 PW/sum_band.f90 1.46 PH/phonon.f90 1.38 | Fixed a bug in the definition of the diagonalization thresholds for empty states. This bug (introduced at the end of May 2005) was responsible for somehow wrong results in the case of calculations with many k-points. Cleanup of diagonalization thresholds: wg_set variable removed and btype array is now set in sum_band. Added a logical input variable (diago_full_acc) to decide if the empty states (defined as states with occupation < 1%) have to be converged at full accuracy or not. Defaul is .FALSE. (I am not sure this is the best choice, comments appreciated). C.S. |
14:44 | sbraccia |
Modules/read_uspp.f90
1.5 | Only meta_ionode writes on stdout. C.S. |
13:01 | sbraccia |
Modules/path_base.f90
1.56 Modules/path_io_routines.f90 1.34 Modules/path_opt_routines.f90 1.26 Modules/path_reparametrisation.f90 1.9 | neb&string: fixed a bug in the broyden algorithm (only for string). Modification of the parallel implementation: only masternode moves the path and then broadcasts the result to the others. C.S. |
10:00 | degironc |
PP/pw2wannier90.f90
1.16 | additional small changes to pw2wannier90 interface |
2006-04-21 | |||
16:50 | degironc |
Modules/wannier.f90
1.3 PP/pw2wannier90.f90 1.15 | pw2wannier90 : additional changes required by the Wannier90 team. |
15:02 | sbraccia |
CPV/runcp.f90
1.29 | Added a missing "#ifdef __PARA". C.S. |
08:23 | umari |
CPV/cg_sub.f90
1.40 CPV/inner_loop.f90 1.11 | Added support for stress calculation within ensemble DFT, only for conjugate gradient Dynamics at constant pressure still to be checked P.U. |
03:41 | sbraccia |
Modules/path_base.f90
1.55 Modules/path_io_routines.f90 1.33 Modules/path_opt_routines.f90 1.25 Modules/path_reparametrisation.f90 1.8 Modules/path_variables.f90 1.23 Modules/read_cards.f90 1.70 Modules/splinelib.f90 1.4 CPV/main_loops.f90 1.18 CPV/stop_run.f90 1.10 Modules/input_parameters.f90 1.111 Modules/read_namelists.f90 1.121 PW/compute_fes_grads.f90 1.36 PW/input.f90 1.179 PW/pw_restart.f90 1.41 PW/pwscf.f90 1.40 PW/stop_run.f90 1.11 Doc/INPUT_CP 1.46 Doc/INPUT_PW 1.68 examples/example17/run_example 1.8 CPV/path_routines.f90 1.18 | Cleanup of NEB code. Climbing image implemented also for the string method. Mariginal improvement of the broyden optimisation algorithm. The reference output of example17 not yet regenerated. C.S. |
00:48 | kkudin |
CPV/cglib.f90
1.21 | Reduce some communication. Kostya |
2006-04-20 | |||
14:29 | sbraccia |
Modules/metadyn_base.f90
1.9 | Wrong filename for the save file. C.S. |
13:43 | umari |
CPV/cg_sub.f90
1.39 CPV/move_electrons.f90 1.21 | Added support for stress calculation in CPV with conjugate gradient
The metallic case and dynamics still need to be checked. P.U. |
07:40 | dalcorso |
PW/setup.f90
1.89 | Small bug fix: The mixed scalar-relativistic/fully relativistic case was not working with a local scalar-relativistic pseudo. |
2006-04-19 | |||
15:49 | dalcorso |
PW/init_run.f90
1.19 | wg initilized to 0.d0. They were written in the punch file but not initialized in the calculation='bands' case. |
2006-04-18 | |||
14:44 | dalcorso |
PW/electrons.f90
1.103 | Homo and Lumo are not printed with calculation='bands'. |
14:16 | smogunov |
PP/projwfc.f90
1.53 | Some changes to account properly the time reversal symmetry (when present) for calculating the LDOS in the noncollinear case. A. Smogunov |
13:26 | dalcorso |
CPV/cp_restart.f90
1.61 Modules/xml_io_base.f90 1.36 PW/pw_restart.f90 1.40 | - domag and t_rev written in the punch files. - temporary (?) fix for the fact that title is not written in the punch file. |
12:29 | dalcorso |
PP/projwfc.f90
1.52 | In the spin-orbit case prints m_j of the atomic state instead of m. |
12:12 | dalcorso |
Makefile
1.114 atomic_doc/make_clean 1.1 atomic_doc/all-electron/test.job 1.6 atomic_doc/pseudo-gen/test.job 1.5 atomic_doc/vdw-in-tfvw/clean.sh 1.1 | make veryclean now cleans also the atomic examples. |
09:55 | dalcorso |
Doc/refman.tex
1.13 Doc/users-guide.tex 1.42 | Small changes. |
07:33 | cavazzon |
CPV/cg_sub.f90
1.38 CPV/chargedensity.f90 1.19 CPV/cplib.f90 1.132 CPV/cpr.f90 1.144 CPV/cprsub.f90 1.84 CPV/exch_corr.f90 1.32 CPV/inner_loop.f90 1.10 CPV/move_electrons.f90 1.20 CPV/nl_base.f90 1.15 CPV/nlcc.f90 1.16 CPV/ortho_base.f90 1.18 CPV/pseudopot.f90 1.40 CPV/runcp.f90 1.28 CPV/smcp.f90 1.55 CPV/stress.f90 1.23 CPV/wf.f90 1.41 Modules/control_flags.f90 1.53 Modules/read_upf.f90 1.3 PW/stres_loc.f90 1.19 | - fix for NLCC contribution to forces and stress - more BGL porting - clean-ups |
2006-04-14 | |||
10:55 | cavazzon |
CPV/restart.f90
1.75 | - lambdas are synchronized every isave steps. Possible solution of the bad energy conservation observed in parallel run on some machine with USPP |
2006-04-13 | |||
21:38 | cavazzon |
CPV/cplib_meta.f90
1.9 CPV/cpr.f90 1.143 CPV/dealloc.f90 1.13 CPV/eigs0.f90 1.10 CPV/exch_corr.f90 1.31 CPV/fftdrv.f90 1.18 CPV/fromscra.f90 1.35 CPV/init.f90 1.29 CPV/input.f90 1.115 CPV/move_electrons.f90 1.19 CPV/ortho.f90 1.19 CPV/potentials.f90 1.35 CPV/restart_sub.f90 1.47 CPV/runcp.f90 1.27 Modules/fft_base.f90 1.29 Modules/task_groups.f90 1.8 Modules/wave_base.f90 1.16 | - more BGL porting - some fixes for self interaction correction |
14:08 | sbraccia |
PW/ions.f90
1.12 | Restart file was saved twice at convergence. C.S. |
2006-04-12 | |||
14:52 | sbraccia |
PW/rcgdiagg.f90
1.6 PW/rinitcgg.f90 1.4 | Bug in CG at gamma: wrong dimensions in a couple of reduce. C.S. |
06:39 | giannozz |
configure
1.117 configure.ac 1.99 install/configure 1.117 install/configure.ac 1.99 | Fixed small bug (courtesy by David Prendergast) |
2006-04-11 | |||
15:38 | degironc |
Modules/constants.f90
1.19 Modules/wannier.f90 1.2 PP/pw2wannier90.f90 1.14 | some small additions to pw2wannier90. |
2006-04-10 | |||
14:42 | giannozz |
iotk/include/iotk_auxmacros.h
1.3 iotk/src/iotk_dat+CHARACTER1_0.f90 1.4 iotk/src/iotk_dat.spp 1.3 | Workaround for gfortran bug |
14:32 | giannozz |
install/Make.gfortran
1.1 | Added support for gfortran (courtesy by Davide Ceresoli) |
14:02 | cavazzon |
CPV/cplib.f90
1.131 | - fix problem that was causing smd to crash |
2006-04-09 | |||
23:38 | cavazzon |
CPV/bessel.f90
1.6 CPV/chargedensity.f90 1.18 CPV/cp_fpmd.f90 1.35 CPV/cplib.f90 1.130 CPV/cpr.f90 1.142 CPV/cprsub.f90 1.83 CPV/diis.f90 1.16 CPV/emptystates.f90 1.19 CPV/environment.f90 1.19 CPV/exch_corr.f90 1.30 CPV/fromscra.f90 1.34 CPV/init_run.f90 1.26 CPV/main.f90 1.37 CPV/modules.f90 1.57 CPV/nl.f90 1.15 CPV/nl_base.f90 1.14 CPV/potentials.f90 1.34 CPV/print_out.f90 1.47 CPV/pseudo_base.f90 1.15 CPV/pseudopot.f90 1.39 CPV/read_pseudo.f90 1.54 CPV/runcg_ion.f90 1.15 CPV/rundiis.f90 1.23 CPV/stress.f90 1.22 Modules/cell_base.f90 1.40 Modules/mp.f90 1.17 Modules/ptoolkit.f90 1.23 | - bug fix, fpmd wasn't able to manage pseudo with radial grid starting from 0. - more static array removed - clean-ups and mergings |
2006-04-07 | |||
18:13 | kkudin |
Doc/INPUT_CP
1.45 | Update description of cell dynamics. Kostya |
14:54 | giannozz |
CPV/cprsub.f90
1.82 | YABIS (Yet Another Bug In Stress): CP + US case hopefully fixed (was bad only for l > 0 terms in q functions: same problem of sign as in NCPP). There are still minor discrepancies between the stress in PW and CP/FPMD, also in the norm-conserving case. The discrepancies are small but not so small to be negligible. More investigation is needed... |
10:39 | giannozz |
Modules/electrons_base.f90
1.29 Modules/input_parameters.f90 1.110 Modules/read_uspp.f90 1.4 | - RRKJ PP in old format: flagging wavefunctions with zero occupancies as unbound (negative occupancy) had disappeared but it is still needed to prevent strange errors - minor cleanup |
07:24 | giannozz |
VdW/make.depend
1.2 | [no log message] |
2006-04-06 | |||
20:35 | cavazzon |
CPV/read_pseudo.f90
1.53 | - Fix bug in fpmd, reading pseudo with radial grid starting from 0.0 |
17:48 | giannozz |
PH/phcom.f90
1.25 | oops, leftover reference to char_ph |
12:16 | giannozz |
examples/example07/run_example
1.4 examples/example07/reference/al.elph.out 1.10 | Example 7 (already) updated |
12:13 | giannozz |
D3/bcast_d3_input.f90
1.13 D3/d3_readin.f90 1.18 D3/d3_summary.f90 1.17 D3/d3matrix.f90 1.9 PH/bcast_ph_input.f90 1.20 PH/dynmatrix.f90 1.22 PH/phcom.f90 1.24 PH/phq_readin.f90 1.42 PH/phq_summary.f90 1.19 PH/punch_plot_e.f90 1.18 PH/punch_plot_ph.f90 1.15 | The phonon code was writing garbage on output under "Title" |
10:26 | giannozz |
examples/example07/README
1.2 examples/example07/run_example 1.3 examples/example07/reference/al.elph.out 1.9 examples/example07/reference/al.nscf.out 1.11 examples/example07/reference/al.nscf2.out 1.11 examples/example07/reference/al.ph.out 1.8 examples/example07/reference/al.scf.fit.out 1.1 examples/example07/reference/al.scf.out 1.11 examples/example07/reference/lambda 1.1 | Example for electron-phonon calculation adapted to new algorithm |
2006-04-05 | |||
13:25 | giannozz |
pwtools/Makefile
1.62 | link to a2fmod no longer needed |
13:15 | giannozz |
PW/Makefile
1.131 PW/a2fmod.f90 1.2 PW/enfdos.f90 1.4 PW/punch.f90 1.36 PH/Makefile 1.124 PH/bcast_ph_input.f90 1.19 PH/close_phq.f90 1.6 PH/dynmatrix.f90 1.21 PH/elphon.f90 1.26 PH/openfilq.f90 1.24 PH/phcom.f90 1.23 PH/phq_readin.f90 1.41 PH/punch_plot_e.f90 1.17 PH/punch_plot_ph.f90 1.14 PH/solve_linter.f90 1.44 | - Electron-phonon calculation with the new (Malgorzata) algorithm should now work together with dispersion calculations. No need for N separate calculations for each q. The example will come soon. - misc el-phon cleanup, removal of old stuff - misc cleanup NOTA BENE: the phonon code badly needs a cleanup of the symmetry stuff! |
2006-04-04 | |||
21:25 | giannozz |
PW/potinit.f90
1.34 PW/punch.f90 1.35 | Charge density is also read from the xml file |
11:16 | degironc |
VdW/eff_pot.f90
1.2 | small fix for parallel execution of vdw.x |
2006-04-03 | |||
14:39 | sbraccia |
PW/input.f90
1.178 | The "save" file is removed at the beginning of the calculation when starting from scratch. C.S. |
13:43 | giannozz |
README
1.25 Doc/INPUT.HOWTO 1.2 Doc/refman.tex 1.12 Doc/users-guide.tex 1.41 | Documentation updated |
10:33 | degironc |
Makefile
1.113 makedeps.sh 1.26 VdW/Makefile 1.1 VdW/allocate_vdw.f90 1.1 VdW/cegterg.f90 1.1 VdW/cg_psi.f90 1.1 VdW/cgsolve_all.f90 1.1 VdW/ch_psi_all.f90 1.1 VdW/check_v_eff.f90 1.1 VdW/dv_of_drho.f90 1.1 VdW/dvpsi_e.f90 1.1 VdW/eff_pot.f90 1.1 VdW/gmressolve_all.f90 1.1 VdW/h_psiq.f90 1.1 VdW/incdrhoscf.f90 1.1 VdW/make.depend 1.1 VdW/openfil_pp.f90 1.1 VdW/pbcg_psi.f90 1.1 VdW/polariz.f90 1.1 VdW/print_clock_vdw.f90 1.1 VdW/solve_e.f90 1.1 VdW/start_vdw.f90 1.1 VdW/stop_vdw.f90 1.1 VdW/vdw.f90 1.1 VdW/vdwcom.f90 1.1 examples/example34/README 1.1 examples/example34/run_example 1.1 examples/example34/reference/ch4.scf.in 1.1 examples/example34/reference/ch4.scf.out 1.1 examples/example34/reference/ch4.vdw.in 1.1 examples/example34/reference/ch4.vdw.out 1.1 install/makedeps.sh 1.26 | Calculation of finite (imaginary) frequency molecular polarizability using the approximated TF+vW scheme added. One new subdirectory, VdW, and one new example, example34. Contributed by V.H. Nguyen. |
2006-04-02 | |||
21:29 | cavazzon |
CPV/compute_fes_grads.f90
1.21 CPV/compute_scf.f90 1.22 CPV/cplib.f90 1.129 CPV/cpr.f90 1.141 CPV/cprstart.f90 1.40 CPV/dealloc.f90 1.12 CPV/fromscra.f90 1.33 CPV/gsmesh.f90 1.10 CPV/input.f90 1.114 CPV/main.f90 1.36 CPV/main_loops.f90 1.17 CPV/nlcc.f90 1.15 CPV/print_out.f90 1.46 CPV/restart_sub.f90 1.46 Modules/griddim.f90 1.12 Modules/input_parameters.f90 1.109 Modules/read_namelists.f90 1.120 | - important bug fix, core correction in CP was not properly set, the bug was introduced with the reorganization of the fft. - NEB working with CP/FPMD (new calculation fpmd-neb added to check all the scf engines) - Clean-ups |
00:33 | sbraccia |
PW/ions.f90
1.11 PW/hinit1.f90 1.10 PW/move_ions.f90 1.56 PW/read_conf_from_file.f90 1.19 | The ionic configuration was written in the wrong place, compromising the extrapolation procedure. C.S. |
00:29 | sbraccia |
pwtools/metadyn_pp.f90
1.3 | Output in eV. C.S. |
00:28 | sbraccia |
Modules/input_parameters.f90
1.108 Modules/parameters.f90 1.16 Modules/path_base.f90 1.54 Modules/read_cards.f90 1.69 Modules/read_namelists.f90 1.119 | Fixed bugs in the allocation of neb/string input arrays. Cleanup of unused parameters. C.S. |
2006-04-01 | |||
22:28 | sbraccia |
Modules/xml_io_base.f90
1.35 | Cleanup. C.S. |
22:27 | sbraccia |
PW/davcio.f90
1.10 | Fixed a minor bug in one of the error messages. C.S. |
22:25 | sbraccia |
PW/dynamics_module.f90
1.11 PW/h_psi.f90 1.23 PW/pw_gemm.f90 1.7 | Cleanup. C.S. |
15:43 | cavazzon |
CPV/cprsub.f90
1.81 CPV/modules.f90 1.56 CPV/pseudopot.f90 1.38 CPV/stress.f90 1.21 | - important bug fix, one of the component of the stress in CP (not fpmd), was carrying a wrong sign. Now checked and working with NCPP, to be further checked with USPP. The stress was wrong when using PP with nonlocality P or greather. |
2006-03-31 | |||
21:35 | kkudin |
CPV/cg.f90
1.13 CPV/cg_sub.f90 1.37 CPV/cglib.f90 1.20 CPV/cpr.f90 1.140 CPV/inner_loop.f90 1.9 | Add printout of CG subroutines' timings when CG is used. Note that for
aesthetical reasons one may want to move logical 'tcg' from 'cg_module'
to 'control_flags' since otherwise the 'cg_module' is needed in a lot
of places just for 'tcg' variable. Kostya |
19:07 | giannozz |
PW/electrons.f90
1.102 PW/mix_pot.f90 1.11 PW/para.f90 1.24 PW/summary.f90 1.40 | ireduce => mp_sum |
16:00 | sbraccia |
Modules/input_parameters.f90
1.107 Modules/read_cards.f90 1.68 Modules/read_namelists.f90 1.118 | Fixed a bug in the PLOT_WANNIER card. Dynamical allocation of input arrays for neb and constraints moved into the appropriate routine. C.S. |
2006-03-30 | |||
19:43 | cavazzon |
CPV/smcp.f90
1.54 CPV/smd.f90 1.26 CPV/smd_modules.f90 1.11 | - bug fix, SM dynamics was crashing under some combination of input parameters, because an array not allocated was used. |
15:33 | giannozz |
Doc/INPUT_PW
1.67 Doc/users-guide.tex 1.40 | Documentatoin update |
14:37 | giannozz |
PW/pw_restart.f90
1.39 | Only ionode should check the existence of the XML restart file. Restarting from the new file format stored in local scratch directories is however not yet working because PP's are read by ever processor! so either a copy of PP's is needed on all local scratch directory or the file must be stored in a file system that is accessible to all processors |
09:43 | degironc |
PH/Makefile
1.123 PH/ccg_psi.f90 1.1 PH/cch_psi_all.f90 1.1 PH/gmressolve_all.f90 1.1 PH/phcom.f90 1.22 PH/phonon.f90 1.37 PH/phq_readin.f90 1.40 PH/polariz.f90 1.1 PH/solve_e_fpol.f90 1.1 Doc/INPUT_PH 1.9 examples/example33/README 1.1 examples/example33/run_example 1.1 examples/example33/reference/ch4.fpol.in 1.1 examples/example33/reference/ch4.fpol.out 1.1 examples/example33/reference/ch4.scf.in 1.1 examples/example33/reference/ch4.scf.out 1.1 pseudo/C.pz-vbc.UPF 1.1 | Calculation of finite (imaginary) frequency polarizability added. So far it only works for non-metals and the output is specific for molecules (it prints polarizability, not the dielectric constants). Contributed by Viet Huy Nguyen. |
07:35 | giannozz |
examples/example17/reference/H2+H.axsf
1.12 examples/example17/reference/H2+H.dat 1.13 examples/example17/reference/H2+H.int 1.12 examples/example17/reference/H2+H.out 1.15 examples/example17/reference/H2+H.path 1.11 examples/example17/reference/H2+H.xyz 1.12 examples/example17/reference/asymmetric_H2+H.axsf 1.12 examples/example17/reference/asymmetric_H2+H.dat 1.12 examples/example17/reference/asymmetric_H2+H.int 1.12 examples/example17/reference/asymmetric_H2+H.out 1.15 examples/example17/reference/asymmetric_H2+H.path 1.11 examples/example17/reference/asymmetric_H2+H.xyz 1.12 examples/example17/reference/symmetric_H2+H.axsf 1.11 examples/example17/reference/symmetric_H2+H.dat 1.12 examples/example17/reference/symmetric_H2+H.int 1.11 examples/example17/reference/symmetric_H2+H.out 1.15 examples/example17/reference/symmetric_H2+H.path 1.11 examples/example17/reference/symmetric_H2+H.xyz 1.11 | Example 17 updated (in the hope to reduce the amount of bogus output diffferences in daily test) CVS ---------------------------------------------------------------------- |
07:33 | giannozz |
examples/example12/reference/AlwireAl.cond.out
1.7 examples/example12/reference/AlwireH.cond.out 1.9 examples/example12/reference/AlwireH.scf.out 1.11 examples/example12/reference/al.cond.out 1.8 examples/example12/reference/al.scf.out 1.11 examples/example12/reference/alwire.cond.out 1.8 examples/example12/reference/alwire.scf.out 1.11 examples/example12/reference/alwire1.scf.out 1.7 examples/example12/reference/bands.al.co 1.8 examples/example12/reference/bands.al.im 1.8 examples/example12/reference/bands.al.re 1.3 examples/example12/reference/bands.alwire.im 1.8 examples/example12/reference/bands.alwire.re 1.5 examples/example12/reference/bands.ni_down.co 1.3 examples/example12/reference/bands.ni_down.im 1.8 examples/example12/reference/bands.ni_down.re 1.4 examples/example12/reference/ni.cond.out 1.8 examples/example12/reference/ni.scf.out 1.11 examples/example12/reference/trans.alwireh 1.7 | Example 12 updated (in the hope to reduce the amount of bogus output diffferences in daily test) |
2006-03-29 | |||
14:39 | cavazzon |
CPV/cplib.f90
1.128 CPV/environment.f90 1.18 Modules/clocks.f90 1.17 | - bux fix in CP, in some particular cases the code was hanging when colling the last print_clock, this was due to the fact that some processors were not starting the clock: 'fftb' |
12:04 | kokalj |
PP/chdens.f90
1.53 | if nfile > nfilemax, then reading filepp(N) or weight(N), N>nfilemax, produces ios /= 0; printing an explicit message in this case |
2006-03-28 | |||
19:43 | giannozz |
CPV/smcp.f90
1.53 Modules/input_parameters.f90 1.106 Modules/parameters.f90 1.15 Modules/read_cards.f90 1.67 PW/clean_pw.f90 1.29 PW/input.f90 1.177 PW/pw_restart.f90 1.38 PW/pwcom.f90 1.97 | More static allocations replaced by dynamic ones (nbndxx) |
17:48 | cavazzon |
CPV/smd.f90
1.25 | - fixing bug seg. fault in smcp dynamic, variable taub was not allocated |
16:26 | giannozz |
PH/phonon.f90
1.36 | tot_magnetization set to -1 (i.e. unset) when calculating phonon dispersions to prevent a stupid error when initializing non-scf calculations at finite k (the problem arises only with metals). I don't know if this may cause trouble in other cases, though. |
15:39 | giannozz |
clib/memstat.c
1.11 | Only the __AIX case is kept (it was the only nonobsolete working one) |
14:40 | sbraccia |
CPV/para.f90
1.48 CPV/wf.f90 1.40 | Old style write_rho added back: it is necessary for printout of wannier functions and cannot be replaced by write_rho_xml. C.S. |
14:11 | degironc |
PP/pw2wannier90.f90
1.13 | pw2wannier90.f90: parallel (R&G) and US implementation |
04:02 | sbraccia |
CPV/wannier_base.f90
1.6 CPV/wf.f90 1.39 Modules/read_cards.f90 1.66 | Wannier functions were not printed when requested. Cleanup of wannier related stuff. C.S. |
2006-03-27 | |||
22:34 | sbraccia |
Modules/path_base.f90
1.53 Modules/path_io_routines.f90 1.32 PW/compute_scf.f90 1.43 | Fixed an error in the initialization of neb variables introduced recently. C.S |
21:40 | sbraccia |
Doc/INPUT_PW
1.66 Modules/input_parameters.f90 1.105 Modules/read_namelists.f90 1.117 PW/dynamics_module.f90 1.10 PW/input.f90 1.176 | Added an input variable to refold the ionic coordinates into the supercell at each step. Fixed a serious bug in overdamped Langevin dynamics. C.S. |
17:55 | giannozz |
PW/punch.f90
1.34 PW/pw_restart.f90 1.37 | The documented behavior of wf_collect is (hopefully) enforced again in PW wf_collect=.true. : write the wfc to the XML directory in portable format wf_collect=.false. : do not write wfcs to the XML directory, leave as is All codes that read the xml data file should be able to automatically do what is needed in both cases (no warranty but I want to go home now!) The defaults is still .false. - not implemented for CP (but it is easy to do) |
17:01 | cavazzon |
CPV/cg_sub.f90
1.36 CPV/compute_scf.f90 1.21 CPV/cpr.f90 1.139 CPV/ions.f90 1.24 CPV/print_out.f90 1.45 CPV/wf.f90 1.38 Modules/cell_base.f90 1.39 flib/Makefile 1.52 flib/reduce.f90 1.6 | - removed old mpi wrappers reduce.f90, that was used in CP - more changes for parallelization over images |
10:57 | umari |
CPV/cg_sub.f90
1.35 CPV/cglib.f90 1.19 CPV/cplib.f90 1.127 | Some cleaning in cg_sub,
now pc2 in cglib and gram in cplib
correctly return the updated bec's P.U. |
2006-03-26 | |||
17:14 | cavazzon |
CPV/cp_restart.f90
1.60 CPV/cprstart.f90 1.39 CPV/emptystates.f90 1.18 CPV/ksstates.f90 1.23 CPV/para.f90 1.47 CPV/wave.f90 1.20 D3/Makefile 1.112 Gamma/Makefile 1.123 Modules/berry_phase.f90 1.8 Modules/clocks.f90 1.16 Modules/mp_global.f90 1.12 Modules/mp_wave.f90 1.13 Modules/parser.f90 1.22 Modules/printout_base.f90 1.13 Modules/read_cards.f90 1.65 Modules/read_namelists.f90 1.116 Modules/recvec.f90 1.18 Modules/stick_base.f90 1.19 Modules/task_groups.f90 1.7 Modules/wave_base.f90 1.15 Modules/xml_io_base.f90 1.34 PH/Makefile 1.122 PP/Makefile 1.146 PP/pw2wannier90.f90 1.12 PP/pw_export.f90 1.14 PW/Makefile 1.130 PW/init_pool.f90 1.11 PW/pw_restart.f90 1.36 PW/startup.f90 1.32 PWCOND/Makefile 1.85 | - init_pool moved to mp_global (it is now used by CP too) - further changes to support image parallelization in CP - bug fix in XML save file for wave functions / charge density / pools . In siple case and combinations of procs and polls now it seem to work. More testing is required |
2006-03-25 | |||
08:48 | cavazzon |
CPV/cp_restart.f90
1.59 CPV/ksstates.f90 1.22 | - call to write_rho_xml updated |
2006-03-24 | |||
19:03 | cavazzon |
CPV/cp_restart.f90
1.58 CPV/ksstates.f90 1.21 | - fixed a problem with sub. arguments, due to the two last updates, of the two carlo |
18:51 | cavazzon |
CPV/atoms_type.f90
1.10 CPV/cglib.f90 1.18 CPV/chargedensity.f90 1.17 CPV/chi2.f90 1.8 CPV/compute_scf.f90 1.20 CPV/cp_fpmd.f90 1.34 CPV/cp_restart.f90 1.57 CPV/cplib.f90 1.126 CPV/cpr.f90 1.138 CPV/dealloc.f90 1.11 CPV/diis.f90 1.15 CPV/electrons.f90 1.20 CPV/emptystates.f90 1.17 CPV/fft.f90 1.22 CPV/fftdrv.f90 1.17 CPV/guess.f90 1.15 CPV/init.f90 1.28 CPV/init_run.f90 1.25 CPV/ions.f90 1.23 CPV/ions_positions.f90 1.6 CPV/ksstates.f90 1.20 CPV/main.f90 1.35 CPV/mainvar.f90 1.18 CPV/nl.f90 1.14 CPV/nl_base.f90 1.13 CPV/ortho.f90 1.18 CPV/ortho_base.f90 1.17 CPV/polarization.f90 1.7 CPV/potentials.f90 1.33 CPV/print_out.f90 1.44 CPV/problem_size.f90 1.10 CPV/pseudopot.f90 1.37 CPV/restart.f90 1.74 CPV/restart_sub.f90 1.45 CPV/runcg.f90 1.18 CPV/rundiis.f90 1.22 CPV/smcp.f90 1.52 CPV/smd.f90 1.24 CPV/smd_modules.f90 1.10 CPV/smlam.f90 1.8 CPV/stress.f90 1.20 CPV/vanderwaals.f90 1.5 CPV/wave.f90 1.19 CPV/wf.f90 1.37 Modules/griddim.f90 1.11 Modules/mp_global.f90 1.11 flib/Makefile 1.51 flib/matmul.f90 1.4 flib/ngnr_set.f90 1.7 | - static arrays dimensioned with natx removed - nproc substituted with nproc_image - mpime substituted with me_image - roor substituted with root_image - some clean-ups |
18:40 | sbraccia |
Modules/xml_io_base.f90
1.33 PW/pw_restart.f90 1.35 CPV/cp_restart.f90 1.56 CPV/ksstates.f90 1.19 CPV/para.f90 1.46 | Fixed a problem in the new restart file with parallelization on k-point. The new resart doesn't work yet with parallelization on k-points because of some errors (still to be fixed) in the way the wavefunctions are written and read. C.S. |
16:35 | degironc |
PP/pw2wannier90.f90
1.11 | yet another bug corrected in the radial part. |
16:14 | degironc |
PP/pw2wannier90.f90
1.10 | corrected (maybe correct) version of radial part |
15:45 | degironc |
PP/pw2wannier90.f90
1.9 | radial part added to the definition of the guiding functions in pw2wannier90. |
11:22 | cavazzon |
CPV/print_out.f90
1.43 | - again, call to a parallel sub. inside a processor specific "IF" section |
10:37 | cavazzon |
Modules/xml_io_base.f90
1.32 | - parallel execution was hanging at the end, because there was a parallel subroutine (containing barrier) called in a IF( ionode ) section. Please be careful inside processor specific section! |
03:51 | kkudin |
CPV/cp_restart.f90
1.55 CPV/print_out.f90 1.42 Modules/xml_io_base.f90 1.31 | Completed the addition of the last print counter. It is saved in the restart directory in file "print_counter.xml" when something is printed out to a file like $prefix.evp. If, for example, iprint=10, isave=100, and the job is killed at step 150 (via OS or $prefix.EXIT), then the next printout to file $prefix.evp will happen on step 160, and not 110 as before. This way file $prefix.evp is fully continuous without duplications, which is useful for MD trajectories. Kostya |
2006-03-23 | |||
18:00 | cavazzon |
CPV/atoms_type.f90
1.9 CPV/cg_sub.f90 1.34 CPV/cplib.f90 1.125 CPV/cpr.f90 1.137 CPV/efield.f90 1.11 CPV/ensemble_dft.f90 1.10 CPV/init.f90 1.27 CPV/init_run.f90 1.24 CPV/input.f90 1.113 CPV/ksstates.f90 1.18 CPV/mainvar.f90 1.17 CPV/move_electrons.f90 1.18 CPV/nlcc.f90 1.14 CPV/wf.f90 1.36 Modules/input_parameters.f90 1.104 Modules/ions_base.f90 1.40 Modules/ions_nose.f90 1.8 Modules/read_cards.f90 1.64 Modules/read_namelists.f90 1.115 Modules/sic.f90 1.5 | - static array substituted with dynamic array, to reduce memory requirements |
11:35 | giannozz |
PP/pw2wannier90.f90
1.8 | No comma after write(..) |
11:00 | giannozz |
D3/Makefile
1.111 D3/openfild3.f90 1.13 Gamma/Makefile 1.122 Gamma/cg_setup.f90 1.25 Modules/Makefile 1.72 Modules/io_base.f90 1.36 PH/Makefile 1.121 PH/openfilq.f90 1.23 PP/Makefile 1.145 PP/openfil_pp.f90 1.8 PP/pw2wan.f90 1.23 PW/Makefile 1.129 PW/ions.f90 1.10 PW/openfil.f90 1.30 PW/punch.f90 1.33 PW/read_conf_from_file.f90 1.18 PW/read_file.f90 1.37 PW/restart.f90 1.58 PW/write_config_to_file.f90 1.11 PWCOND/Makefile 1.84 | Old file format and related files deleted, makefiles updated accordingly |
09:58 | giannozz |
Doc/INPUT_PP
1.6 Doc/INPUT_PW 1.65 Doc/users-guide.tex 1.39 | Documentation updated |
09:55 | giannozz |
CPV/Makefile
1.89 CPV/wave.f90 1.18 | No need to use the obsolete "io_base" module in CP |
09:19 | cavazzon |
CPV/brillouin.f90
1.8 CPV/cg_sub.f90 1.33 CPV/cglib.f90 1.17 CPV/chargedensity.f90 1.16 CPV/chargemix.f90 1.9 CPV/chi2.f90 1.7 CPV/cp_fpmd.f90 1.33 CPV/cp_restart.f90 1.54 CPV/cplib.f90 1.124 CPV/cplib_meta.f90 1.8 CPV/cpr.f90 1.136 CPV/cpr_mod.f90 1.17 CPV/cprsub.f90 1.80 CPV/diis.f90 1.14 CPV/electrons.f90 1.19 CPV/emptystates.f90 1.16 CPV/exch_corr.f90 1.29 CPV/fftdrv.f90 1.16 CPV/fromscra.f90 1.32 CPV/gtable.f90 1.8 CPV/guess.f90 1.14 CPV/init_run.f90 1.23 CPV/inner_loop.f90 1.8 CPV/ksstates.f90 1.17 CPV/main.f90 1.34 CPV/nl.f90 1.13 CPV/nl_base.f90 1.12 CPV/optical.f90 1.13 CPV/ortho_base.f90 1.16 CPV/para.f90 1.45 CPV/polarization.f90 1.6 CPV/potentials.f90 1.32 CPV/print_out.f90 1.41 CPV/pseudopot.f90 1.36 CPV/qmatrixd.f90 1.11 CPV/qqberry.f90 1.19 CPV/restart.f90 1.73 CPV/restart_sub.f90 1.44 CPV/runcg.f90 1.17 CPV/runcg_ion.f90 1.14 CPV/runcp.f90 1.26 CPV/rundiis.f90 1.21 CPV/smcp.f90 1.51 CPV/stress.f90 1.19 CPV/turbo.f90 1.7 CPV/wave.f90 1.17 CPV/wf.f90 1.35 Modules/input_parameters.f90 1.103 Modules/mp.f90 1.16 Modules/read_cards.f90 1.63 PW/wgauss.f90 1.6 | - group communicator variable substituted with intra_image_comm, first step needed to parallelize neb over images also for CP. Next we need to add the right communicator to all communications - subroutine reduce substituted everywhere with mp_sum - mp_sum for array with 4dims added in mp.f90 - workaround for xlf compiler, it has problems compiling file with initialization of large array in the definition line, see Modules/input_parameters.f90 , initialization moved to Modules/read_cards.f90 . |
04:02 | kkudin |
CPV/cg.f90
1.12 CPV/cg_sub.f90 1.32 CPV/cglib.f90 1.16 | Some CG cleanup to reduce unnecessary memory usage (with an eye on BlueG) Kostya |
02:19 | kkudin |
Modules/xml_io_base.f90
1.30 | Forgot to comment out RESTARTXX Kostya |
02:17 | kkudin |
CPV/cp_restart.f90
1.53 CPV/mainvar.f90 1.16 CPV/print_out.f90 1.40 Modules/xml_io_base.f90 1.29 | Introduce logic to save the last print counter. Designed to avoid double printing into files like *.pos and *.evp whenever the job is killed ungracefully (not completed yet ...) Kostya with C.S. help |
2006-03-22 | |||
18:58 | giannozz |
Modules/read_namelists.f90
1.114 PW/input.f90 1.175 PW/orthoatwfc.f90 1.18 PW/setup.f90 1.88 | calculations='bands' now does exactly what it is expected to do LDA+U yields normalized values for projections even if the atomic wavefunctions are not correctly normalized (Matteo C) |
17:22 | giannozz |
include/defs.h.README
1.8 | Documentation updated |
17:22 | giannozz |
iotk/include/iotk_config.h
1.6 | Updated for Nec |
17:13 | degironc |
Modules/Makefile
1.71 Modules/io_files.f90 1.31 Modules/wannier.f90 1.1 PP/Makefile 1.144 PP/pw2wannier90.f90 1.7 | pw2wannier90 changed so as to conform to new definition of wannier.nnkp file. Radial part of the projectors still need to be fixed |
16:51 | cavazzon |
CPV/cplib.f90
1.123 CPV/fromscra.f90 1.31 CPV/init_run.f90 1.22 CPV/move_electrons.f90 1.17 | - bug fixed in vofrho |
16:39 | giannozz |
D3/Makefile
1.110 Gamma/Makefile 1.121 PH/Makefile 1.120 PP/Makefile 1.143 PWCOND/Makefile 1.83 | Makefile updated |
16:36 | giannozz |
Modules/path_base.f90
1.52 Modules/xml_io_base.f90 1.28 | Minor fixes |
16:33 | giannozz |
PW/Makefile
1.128 PW/cdiaghg.f90 1.18 PW/para.f90 1.23 PW/pw_restart.f90 1.34 PW/read_conf_from_file.f90 1.17 PW/scala_cdiag.f90 1.10 PW/scala_cdiaghg.f90 1.11 PW/scala_utils.f90 1.7 PW/scopy_t3e.f90 1.6 PW/set_kplusb.f90 1.4 PW/write_config_to_file.f90 1.10 | cleanup of unused scalapack routines + misc cleanup |
2006-03-20 | |||
22:44 | giannozz |
Modules/control_flags.f90
1.52 Modules/input_parameters.f90 1.102 Modules/read_namelists.f90 1.113 PW/electrons.f90 1.101 PW/input.f90 1.174 PW/punch.f90 1.32 PW/pwcom.f90 1.96 PW/setup.f90 1.87 | calculation='bands' introduced (but not finished) leftover stuff from calculation='raman' removed |
09:13 | dalcorso |
PP/local_dos1d.f90
1.15 | Generalized to the spin-orbit case. |
2006-03-17 | |||
19:36 | kkudin |
Modules/control_flags.f90
1.51 Doc/INPUT_CP 1.44 CPV/cp_restart.f90 1.52 CPV/input.f90 1.112 CPV/restart_sub.f90 1.43 | 1) link disk_io to reduce_io in CP, when disk_io='low' in CP the charge
density file is not written (perhaps the default could be reverted)
2) added an option ion_velocities='change_step'. Here one restarts from
a file with CG while changing the timestep. The old timestep should be supplied
in tolp. The main goal is to make the [t-1] ion positions to be proportionally
smaller. This way one can go through CP->CG->CP sequence while changing the
timestep and keeping all the ionic and Nose positions & velocities fully
consistent as to keep previous equilibration. Perhaps variable cell variables
should also be rescaled in the same way. Option 2) is somewhat ugly in how things are specified, but practically useful if one does not want to re-equilibrate with the time step change. I could not extract the timestep value from the restart file, is it not being written? Kostya |
17:56 | sbraccia |
PW/setup.f90
1.86 | Parallel diagonalizer at gamma disabled for IBM only. C.S. |
14:08 | sbraccia |
PW/stop_run.f90
1.10 | Added other checks on the status of the I/O units. C.S. |
14:07 | sbraccia |
Modules/constants.f90
1.18 PW/dynamics_module.f90 1.9 | Cleanup of the dynamics module. C.S. |
09:15 | giannozz |
install/Make.cray-xd1
1.1 install/Make.ibm 1.18 install/Make.ibmsp 1.24 install/Make.macos 1.2 install/Make.t3e 1.19 | Machine-dependent makefiles updated |
2006-03-16 | |||
18:32 | giannozz |
configure
1.116 configure.ac 1.98 install/configure 1.116 install/configure.ac 1.98 | configure should now correctly set __ESSL |
18:04 | giannozz |
PP/plotrho.f90
1.19 PW/cdiagh.f90 1.22 PW/cft3s.f90 1.29 PW/rdiagh.f90 1.4 PW/rdiaghg.f90 1.11 CPV/fft.f90 1.21 CPV/wf.f90 1.34 flib/transto.f90 1.6 Modules/fft_scalar.f90 1.42 Modules/mp.f90 1.15 Modules/parser.f90 1.21 Modules/ptoolkit.f90 1.22 | __AIX (IBM machines with essl) split into __AIX and __ESSL Beware: configure not yet updated |
17:58 | cavazzon |
CPV/cp_restart.f90
1.51 CPV/cplib.f90 1.122 CPV/cpr.f90 1.135 CPV/environment.f90 1.17 CPV/exch_corr.f90 1.28 CPV/fromscra.f90 1.30 CPV/move_electrons.f90 1.16 CPV/ortho.f90 1.17 CPV/restart_sub.f90 1.42 CPV/runcp.f90 1.25 | - adding changes needed to compute Self Interaction Correction contributed by F.Baletto |
15:37 | dalcorso |
PP/bands.f90
1.35 | Improved algorithm. |
13:19 | giannozz |
PW/stres_us.f90
1.21 | Yet another bug in stress: LSDA + Gamma point |
09:28 | dalcorso |
D3/Makefile
1.109 Gamma/Makefile 1.120 PWCOND/Makefile 1.82 | Makefile updated. |
03:41 | kkudin |
CPV/print_out.f90
1.39 Modules/printout_base.f90 1.12 | Added an option to the CP output routine to print out various files with
atomic labels and also to print out *.pos file as XYZ
The option is off by default, but can be enabled with nice_output_files=.true.
in print_out.f90 source. Kostya |
01:58 | kkudin |
CPV/cp_restart.f90
1.50 Modules/xml_io_base.f90 1.27 | Added a comment line to the xml_io_base.f90 to make it easy to get back
the earlier RESTARTXX name for the directory. Also, added a logical parameter "write_charge_density" to cp_restart.f90 Setting it to "false" gets rid of the "charge-density.xml" file. Perhaps, this could become an input parameter at some point. As a side comment, running never ending CP dynamics is a bit different from PW calculations which will finish at some point. Thus saving as little stuff as possible is highly desirable (with options to save more). Kostya |
2006-03-15 | |||
14:59 | giannozz |
PW/setup.f90
1.85 | Parallel diagonalization in the gamma case does not seem to work, at least on sp - disabled for now |
11:23 | giannozz |
CPV/Makefile
1.88 CPV/cp_fpmd.f90 1.32 CPV/cplib.f90 1.121 CPV/cpr_mod.f90 1.16 CPV/cprsub.f90 1.79 CPV/nl_base.f90 1.11 CPV/pseudopot.f90 1.35 CPV/qqberry.f90 1.18 CPV/wf.f90 1.33 Modules/read_uspp.f90 1.3 | - combined index instead of two symmetric indices for array dqrad - the logic of the combined index for US PP is now the same everywhere (i.e in PW, CP, and in the pseudopotential format): do iv=1,N do jv=iv,N ijv=jv*(jv-1)/2+iv (in PW the indices are called nb, mb). In order to get ijv from (iv,jv): if (iv > jv) then ijv=iv*(iv-1)/2+jv else ijv=jv*(jv-1)/2+iv end if - the above change also fixes a serious bug affecting Vanderbilt US PP in UPF format (only half of the qfcoef array was present, but not the good half) |
2006-03-14 | |||
13:54 | giannozz |
PP/poormanwannier.f90
1.15 PP/projwfc.f90 1.51 | Oops...pmw.x wasn't working |
10:59 | giannozz |
PW/drhoc.f90
1.6 PW/read_ncpp.f90 1.23 PW/readin.f90 1.25 PW/setup.f90 1.84 PW/upf_to_internal.f90 1.22 | Variable "msh" was set in many places but not in all cases Now it is set in one place and hopefully in all cases |
09:24 | giannozz |
PP/openfil_pp.f90
1.7 PP/poormanwannier.f90 1.14 PP/postproc.f90 1.24 | cleanup; openfil_pp should disappear soon |
09:23 | giannozz |
PW/compute_fes_grads.f90
1.35 PW/openfil.f90 1.29 PW/punch.f90 1.31 PW/pw_restart.f90 1.33 PW/read_conf_from_file.f90 1.16 PW/read_file.f90 1.36 PW/restart.f90 1.57 | - "else" instead of "#else" in read_file was causing all kinds of problems - name of the restart directory changed for ".save-new" to ".save" |
2006-03-13 | |||
17:21 | sbraccia |
PW/init_run.f90
1.18 PW/openfil.f90 1.28 PW/pw_restart.f90 1.32 PW/read_file.f90 1.35 PW/wfcinit.f90 1.36 | Fixed a bug related to the opening and closing of the wavefunctions unit (iunwfc). Added additional tests on the IO units. C.S. |
16:57 | sbraccia |
Modules/metadyn_io.f90
1.6 | Fixed a bug in the restart file for meta-dynamics. C.S. |
16:38 | sbraccia |
PW/punch.f90
1.30 PW/stop_run.f90 1.9 | Fixed a problem related to the way neb code handles files. C.S. |
16:36 | sbraccia |
Modules/path_opt_routines.f90
1.24 | Removed debug printout. C.S. |
16:35 | sbraccia |
PW/davcio.f90
1.9 | Added a check to verify if the unit is opened. C.S. |
2006-03-11 | |||
20:44 | umari |
CPV/cg_sub.f90
1.31 | small change in critical case recovery. P.U. & I.D. |
13:04 | giannozz |
PW/openfil.f90
1.27 | startingwfc='from_file' was yielding 'cannot open connected unit' error |
2006-03-10 | |||
22:35 | sbraccia |
Modules/bfgs_module.f90
1.50 | Bug fix in the BFGS algorithm: the code doesn't loop indefinitely anymore when trust_radius gets shorter than the minimum (it simply stops with an error message). Default value for trust_radius_min reduced to 1.D-4 bohr. C.S. |
22:31 | sbraccia |
PW/input.f90
1.173 Doc/INPUT_PW 1.64 Modules/control_flags.f90 1.50 Modules/read_namelists.f90 1.112 PW/dynamics_module.f90 1.8 | Added the possibility of performing over-damped Langevin dynamics (PW only). C.S. |
22:27 | sbraccia |
PW/ions.f90
1.9 PW/punch.f90 1.29 | oops, wrong files in the previous commit. C.S. |
22:06 | sbraccia |
PW/ions.f90
1.8 PW/pwscf.f90 1.39 PW/stop_run.f90 1.8 | Still on the call to punch: now the save file is written at the end of each self-consistency (no matters how the level of I\O is set) and at the end of the run (in stop_run). C.S. |
16:02 | cavazzon |
CPV/cp_fpmd.f90
1.31 CPV/cprsub.f90 1.78 CPV/eigs0.f90 1.9 CPV/init_run.f90 1.21 CPV/ortho_base.f90 1.15 CPV/pseudopot.f90 1.34 CPV/qqberry.f90 1.17 CPV/runcp.f90 1.24 | - bug fix in fill_qrl, to be further examined - fill_qrl from cplib to pseudopot - ortho: mxma substituted with dgemm and pmatmul (parallel) |
2006-03-09 | |||
13:49 | sbraccia |
PW/stop_run.f90
1.7 | oops, punch has not to be called here at convergence. C.S. |
13:43 | sbraccia |
PW/stop_run.f90
1.6 | Added a call to "punch": this is necessary to restrt from an interrupted run. C.S. |
13:20 | giannozz |
Modules/fft_scalar.f90
1.41 | Changes for Nec-SX6 |
13:19 | giannozz |
PP/Makefile
1.142 PP/d_matrix_so.f90 1.3 | Unused variables removed (gave problems with Nec) Makefile updated |
13:09 | giannozz |
Doc/INPUT_PW
1.63 Doc/users-guide.tex 1.38 | Documentation updated |
09:57 | cavazzon |
CPV/fft.f90
1.20 CPV/fftdrv.f90 1.15 Modules/control_flags.f90 1.49 Modules/mp_global.f90 1.10 Modules/task_groups.f90 1.6 | - adding Task Groups fft driver (Blue Gene) |
2006-03-08 | |||
18:05 | giannozz |
PW/Makefile
1.127 PW/stres_us.f90 1.20 | Nasty bug in Gamma-only stress calculation when lmax=0 Makefile updated |
16:50 | umari |
CPV/efermi.f90
1.7 |
variable entrospin is correctely assigned
However this does not affect previous results P.U. |
16:29 | cavazzon |
Modules/task_groups.f90
1.5 | - oops, syntax error |
16:28 | cavazzon |
Modules/task_groups.f90
1.4 | - removed circular dependency between fft_base and task_groups |
11:18 | giannozz |
PH/add_for_charges.f90
1.11 | Excessive usage of memory fixed |
10:39 | dalcorso |
PP/projwfc.f90
1.50 | In the LSDA case, projections are now written in two separate files. |
10:10 | giannozz |
PH/Makefile
1.119 PH/openfilq.f90 1.22 | - fix for alpha compilation (and bad check anyway) - Makefile updated |
10:08 | giannozz |
Modules/read_cards.f90
1.62 Modules/wave_base.f90 1.14 | - added check on end-of-file when reading atomic data - fix for alpha compilation in wave_base |
10:07 | giannozz |
README.install
1.22 configure 1.115 configure.ac 1.97 release.sh 1.21 install/configure 1.115 install/configure.ac 1.97 | Documentation updtae configure: option -fpe1 for alpha |
09:21 | cavazzon |
Modules/task_groups.f90
1.3 | - task_group was not compiling in scalar build |
09:03 | cavazzon |
CPV/Makefile
1.87 CPV/cprsub.f90 1.77 CPV/dealloc.f90 1.10 Modules/task_groups.f90 1.2 | - more Blue Geen stuff, task groups initialization subroutine. |
04:00 | sbraccia |
Modules/path_base.f90
1.51 Modules/path_io_routines.f90 1.31 Modules/path_opt_routines.f90 1.23 Modules/path_reparametrisation.f90 1.7 Modules/path_variables.f90 1.22 PW/compute_fes_grads.f90 1.34 PW/compute_scf.f90 1.42 | Cleanup of unused variables. C.S. |
02:04 | sbraccia |
Modules/bfgs_module.f90
1.49 | Fixed a small bug in the bfgs algorithm: the memory of the last successeful was lost lost in the case of a history reset. C.S. |
2006-03-07 | |||
23:05 | sbraccia |
PW/setup.f90
1.83 | Added missing barriers in the automatic test for the parallel diagonaliser: they are necessary to syncronise the jobs before measuring the time. C.S. |
17:22 | giannozz |
Modules/read_uspp.f90
1.2 | oops...RRKJ3 format was not working |
14:00 | giannozz |
PH/Makefile
1.118 PP/Makefile 1.141 PP/pw2gw.f90 1.5 PWCOND/Makefile 1.81 D3/Makefile 1.108 Gamma/Makefile 1.119 | Makefiles updated |
14:00 | giannozz |
Modules/read_upf.f90
1.2 | functions scan_begin, scan_end must be public |
13:59 | giannozz |
PW/Makefile
1.126 PW/paw.f90 1.10 PW/readin.f90 1.24 PW/restart.f90 1.56 | makefile and module usaghe updated |
13:29 | giannozz |
atomic/Makefile
1.33 atomic/c6_tfvw.f90 1.3 atomic/ld1_setup.f90 1.21 atomic/read_pseudoupf.f90 1.10 | Makefile and module names updated; format P should be 1P |
13:26 | giannozz |
Modules/Makefile
1.70 Modules/read_oldpseudo.f90 1.3 Modules/read_upf.f90 1.1 Modules/read_uspp.f90 1.1 Modules/readpseudo.f90 1.16 CPV/Makefile 1.86 CPV/read_pseudo.f90 1.52 | More USPP cleanup (or maybe mess-up) and memory reduction Only CP compiles right now, the rest is coming soon |
10:15 | giannozz |
CPV/cp_fpmd.f90
1.30 CPV/cplib.f90 1.120 CPV/cprsub.f90 1.76 CPV/modules.f90 1.55 CPV/nl_base.f90 1.10 CPV/pseudopot.f90 1.33 CPV/qqberry.f90 1.16 CPV/wf.f90 1.32 | Memory saving in US PP and small boxes: packed form for more arrays PLEASE NOTE: the logic for packed index is as follows everywhere do i=1,N do j=1,i ij = (i-1)*i/2 + j This is equivalent to ij = 0 do i=1,N do j=1,i ij = ij + 1 This is not (yet) the same as used in PW, though |
2006-03-06 | |||
13:31 | giannozz |
CPV/read_pseudo.f90
1.51 Modules/read_oldpseudo.f90 1.2 PW/Makefile 1.125 PW/read_pseudo.f90 1.8 PW/readin.f90 1.23 PW/readnewvan.f90 1.19 | More pseudopotential cleanup - unexpected side effects are possible |
11:12 | giannozz |
PW/Makefile
1.124 Modules/read_oldpseudo.f90 1.1 PW/readin.f90 1.22 PW/readvan.f90 1.22 | Routines for old Vanderbilt format merged - some details still to be fixed |
10:39 | giannozz |
CPV/Makefile
1.85 CPV/cplib.f90 1.119 CPV/cprsub.f90 1.75 CPV/modules.f90 1.54 CPV/pseudopot.f90 1.32 CPV/qqberry.f90 1.15 CPV/read_pseudo.f90 1.50 Modules/Makefile 1.69 Modules/uspp.f90 1.18 flib/simpsn.f90 1.8 | - memory usage of arrays qradb, dqrad reduced whenever the maximum number of beta functions is smaller than the fixed maimum nbrx - routines for herman-skillman integration moved together to other integration routines in flib/ . We should one day decide which one of these routines should be used: they all do basically the same thing - routine reading ultrasoft PP in the old Vanderbilt format moved to Modules/. More USPP cleanup coming soon. |
2006-03-05 | |||
23:02 | cavazzon |
Modules/Makefile
1.68 Modules/fft_base.f90 1.28 Modules/fft_types.f90 1.14 Modules/mp.f90 1.14 Modules/mp_global.f90 1.9 Modules/parameters.f90 1.14 Modules/stick_base.f90 1.18 Modules/task_groups.f90 1.1 Modules/wave_base.f90 1.13 PW/data_structure.f90 1.23 | - changes needed for blue gene porting |
2006-03-03 | |||
15:02 | dalcorso |
PW/input.f90
1.172 PW/mix_rho.f90 1.50 | Mixing "local-TF" seems to work in the noncollinear/spin-orbit cases. Check removed. Bug fix in the LSDA case. The exponential of zero is not computed. |
14:19 | giannozz |
PW/allocate_nlpot.f90
1.31 PW/bp_c_phase.f90 1.35 PW/bp_calc_btq.f90 1.16 PW/bp_qvan3.f90 1.13 PW/c_phase_field.f90 1.5 PW/dqvan2.f90 1.14 PW/gen_us_dj.f90 1.16 PW/gen_us_dy.f90 1.16 PW/h_epsi_her.f90 1.7 PW/init_us_1.f90 1.35 PW/input.f90 1.171 PW/qvan2.f90 1.16 PW/realus.f90 1.4 PW/scale_h.f90 1.11 | Replaced several allocations with fixed dimensions with dimensions calculated at run-time (should save some memory. DIIS diagonalization disabled |
14:17 | giannozz |
CPV/cpr_mod.f90
1.15 CPV/pseudopot.f90 1.31 CPV/qqberry.f90 1.14 | Replaced several allocations with fixed dimensions with dimensions calculated at run-time; combined index instead of two symmetric indices in some PP arrays. Should save a sizable amount of memory. |
14:14 | giannozz |
Modules/uspp.f90
1.17 | Added variable "nbetam": maximum number of beta functions actually needed. Should replace "nbrx" in the dimensioning of variables whenever possible (i.e. except arrays read from PP files) to save memory. |
2006-03-02 | |||
18:25 | giannozz |
CPV/pseudopot.f90
1.30 | Do not allocate memory used by variable-cell if doing fixed-cell |
15:45 | sbraccia |
CPV/path_routines.f90
1.17 | Removed obsolescent variables that I forgot in the yesterday's cleanup. C.S. |
2006-03-01 | |||
20:10 | sbraccia |
Modules/path_base.f90
1.50 | oops ... C.S. |
19:59 | sbraccia |
Doc/INPUT_CP
1.43 Doc/INPUT_PW 1.62 examples/example17/reference/H2+H.axsf 1.11 examples/example17/reference/H2+H.dat 1.12 examples/example17/reference/H2+H.int 1.11 examples/example17/reference/H2+H.out 1.14 examples/example17/reference/H2+H.path 1.10 examples/example17/reference/H2+H.xyz 1.11 examples/example17/reference/asymmetric_H2+H.axsf 1.11 examples/example17/reference/asymmetric_H2+H.dat 1.11 examples/example17/reference/asymmetric_H2+H.int 1.11 examples/example17/reference/asymmetric_H2+H.out 1.14 examples/example17/reference/asymmetric_H2+H.path 1.10 examples/example17/reference/asymmetric_H2+H.xyz 1.11 examples/example17/reference/symmetric_H2+H.axsf 1.10 examples/example17/reference/symmetric_H2+H.dat 1.11 examples/example17/reference/symmetric_H2+H.int 1.10 examples/example17/reference/symmetric_H2+H.out 1.14 examples/example17/reference/symmetric_H2+H.path 1.10 examples/example17/reference/symmetric_H2+H.xyz 1.10 | NEB: documentation and examples updated. C.S. |
19:57 | sbraccia |
CPV/path_routines.f90
1.16 Modules/input_parameters.f90 1.101 Modules/path_base.f90 1.49 Modules/path_io_routines.f90 1.30 Modules/path_opt_routines.f90 1.22 Modules/path_variables.f90 1.21 Modules/read_namelists.f90 1.111 PW/input.f90 1.170 | Cleanup of NEB related stuff: unused variables and algorithms have been removed. C.S. |
15:25 | giannozz |
PW/cegterg.f90
1.28 PW/cgramg1.f90 1.12 PW/pw_restart.f90 1.31 PW/regterg.f90 1.14 PW/setup.f90 1.82 | Not sure the new format works in the noncolinear case, but for sure it was not working before. TABs removed |
2006-02-28 | |||
11:01 | cavazzon |
CPV/cprstart.f90
1.38 CPV/environment.f90 1.16 CPV/stop_run.f90 1.9 | - program_name is no more used in the definition of the environment |
2006-02-27 | |||
20:06 | sbraccia |
CPV/compute_fes_grads.f90
1.20 CPV/compute_scf.f90 1.19 CPV/cpr.f90 1.134 CPV/cprstart.f90 1.37 CPV/environment.f90 1.15 CPV/fromscra.f90 1.29 CPV/init.f90 1.26 CPV/input.f90 1.111 CPV/path_routines.f90 1.15 CPV/stop_run.f90 1.8 Modules/ions_nose.f90 1.7 Modules/path_base.f90 1.48 Modules/path_io_routines.f90 1.29 Modules/read_cards.f90 1.61 PW/compute_fes_grads.f90 1.33 | Fixed several bugs in the code used to compute free-energy barriers (for both CP and PW). C.S. |
20:01 | sbraccia |
PW/dynamics_module.f90
1.7 | [no log message] |
17:37 | giannozz |
PW/pw_restart.f90
1.30 PW/read_file.f90 1.34 | Also wavefunctions are read from the file in new format. For the time being wavefunctions are read, distributed across processors, written to file in the old format. Very ineffective but it should work (at least in the fixed cell case; variable-cell still to be fixed). |
12:45 | giannozz |
PP/Makefile
1.140 PP/pw2gw.f90 1.4 | Makefile updates (Andrea Ferretti) |
2006-02-24 | |||
17:46 | giannozz |
PW/pw_restart.f90
1.29 PW/read_file.f90 1.33 | The charge density is written and read to the XML restart file |
17:36 | giannozz |
Doc/INPUT_PW
1.61 Doc/users-guide.tex 1.37 | Documentation update |
2006-02-23 | |||
22:10 | cavazzon |
CPV/cplib.f90
1.118 CPV/fft.f90 1.19 CPV/nlcc.f90 1.13 CPV/smd.f90 1.23 CPV/wf.f90 1.31 Modules/fft_types.f90 1.13 | - Box grid data layout descriptor used in fft high level driver - fix in smdinit for Box grid descriptor |
16:20 | degironc |
PP/pw2wannier90.f90
1.6 | bug corrected in pw2wannier: ordering of k+G in guiding functions was incorrect |
13:07 | giannozz |
Modules/fft_scalar.f90
1.40 | Parallel fft on boxes with FFTW3 was not properly done Now it seems to work but the Cu example in example 1 crashes for no apparent good reason in parallel |
01:41 | kkudin |
CPV/cpr.f90
1.133 | Moved the calculation of current time to the proper place Otherwise the printed time was (nstep-1)*fact, and not nstep*fact Kostya |
2006-02-22 | |||
17:38 | giannozz |
Modules/fft_scalar.f90
1.39 CPV/fft.f90 1.18 PW/cft3s.f90 1.28 PW/gradcorr.f90 1.24 PW/para.f90 1.22 | Support for FFT v.3 added (for good this time) |
2006-02-21 | |||
22:25 | giannozz |
Modules/fft_scalar.f90
1.38 | More fft cleanup (including compilation errors in untested cases) |
16:15 | giannozz |
CPV/cp_fpmd.f90
1.29 CPV/fft.f90 1.17 PW/cft3.f90 1.20 PW/cft3s.f90 1.27 PW/ggen.f90 1.16 | Added __USE_3D_FFT option for testing purposes. In serial execution, it does not use 'sticks' in the fft for wavefunctions; in parallel execution, it uses the 3d serial fft (valid for one processor per pool only!) |
16:12 | giannozz |
Modules/fft_scalar.f90
1.37 | Removed obsolete Fujitsu ffts, added fftw v.3, without serial sticks and parallelized boxes. No warranty it will work: I would be surprised if it did |
2006-02-20 | |||
09:42 | cavazzon |
D3/Makefile
1.107 Gamma/Makefile 1.118 PH/Makefile 1.117 PP/Makefile 1.139 PW/Makefile 1.123 PWCOND/Makefile 1.80 | - Makefile updated |
2006-02-19 | |||
23:29 | cavazzon |
CPV/cg_sub.f90
1.30 CPV/cglib.f90 1.15 CPV/chargedensity.f90 1.15 CPV/chargemix.f90 1.8 CPV/cplib.f90 1.117 CPV/cpr.f90 1.132 CPV/dealloc.f90 1.9 CPV/diis.f90 1.13 CPV/electrons.f90 1.18 CPV/exch_corr.f90 1.27 CPV/fpmdpp.f90 1.7 CPV/fromscra.f90 1.28 CPV/init.f90 1.25 CPV/init_run.f90 1.20 CPV/inner_loop.f90 1.7 CPV/input.f90 1.110 CPV/ksstates.f90 1.16 CPV/mainvar.f90 1.15 CPV/move_electrons.f90 1.15 CPV/optical.f90 1.12 CPV/para.f90 1.44 CPV/print_out.f90 1.38 CPV/restart_sub.f90 1.41 CPV/rundiis.f90 1.20 CPV/smcp.f90 1.50 CPV/wf.f90 1.30 Modules/control_flags.f90 1.48 Modules/fft_base.f90 1.27 Modules/fft_types.f90 1.12 Modules/xml_io_base.f90 1.26 | - charge density is now read and written in CP/FPMD trough xml subroutine - CP/FPMD post processing updated, charge and states written in xsf/grd format - CP rhoofr moved to file chargedensity.f90 - merged from_scratch subroutine |
2006-02-17 | |||
14:42 | sbraccia |
PW/compute_fes_grads.f90
1.32 | ... oops, wrong file in the previous commit. C.S. |
14:35 | sbraccia |
PW/compute_fes_grads.f90
1.31 | Fixed some bugs affecting the wfc extrapolation in the computation of free-energy barriers. C.S. |
14:32 | sbraccia |
pwtools/metadyn_pp.f90
1.2 | Fixed an error in the FES recosntruction. C.S. |
11:14 | giannozz |
Modules/xml_io_base.f90
1.25 | oops, first compile, then commit ... |
11:10 | giannozz |
Modules/xml_io_base.f90
1.24 | Only the processor that creates the restart directory should check if it is writable (suggested by Matteo Cococcioni) |
10:27 | dalcorso |
PP/projwfc.f90
1.49 | Added the possibility to write the projections on file. |
2006-02-16 | |||
22:39 | cavazzon |
CPV/Makefile
1.84 CPV/band_type.f90 1.4 CPV/charge_types.f90 1.5 CPV/cptypes.f90 1.10 CPV/exch_corr.f90 1.26 CPV/fftdrv.f90 1.14 CPV/main.f90 1.33 CPV/potentials.f90 1.31 CPV/runcp.f90 1.23 Modules/Makefile 1.67 Modules/electrons_base.f90 1.28 Modules/fft_base.f90 1.26 Modules/mp_buffers.f90 1.8 Modules/mp_wave.f90 1.12 | - fft scatter (alltoallv), transpose (alltoall), itranspose (isend/irecv) made interchangeable (see Module/fft_base and CPV/fftdrv for more detail) - obsolete files removed |
16:48 | giannozz |
D3/Makefile
1.106 Gamma/Makefile 1.117 PH/Makefile 1.116 PP/Makefile 1.138 PWCOND/Makefile 1.79 | Update of Makefiles |
16:46 | giannozz |
README
1.24 TODO 1.65 configure 1.114 configure.ac 1.96 install/configure 1.114 install/configure.ac 1.96 | Doc and configure update (for sgi) |
16:45 | giannozz |
PW/clean_pw.f90
1.28 Modules/fft_scalar.f90 1.36 | Some more FFT cleanup |
13:38 | dalcorso |
PW/input.f90
1.169 | The code stops in the noncollinear case if wfc_order > 0. |
13:22 | giannozz |
Modules/fft_scalar.f90
1.35 PW/Makefile 1.122 PW/cft3.f90 1.19 PW/cft3s.f90 1.26 PW/cft_3.f90 1.32 | All machine-dependent 3d FFTs moved to module fft_scalar |
08:02 | degironc |
PW/tabd.f90
1.12 | corrected a typo for Cobalt in tabd.f90 |
2006-02-15 | |||
17:17 | giannozz |
PW/setup.f90
1.81 | xlf complains about missing comma in format sCVS: ---------------------------------------------------------------------- |
17:11 | giannozz |
CPV/Makefile
1.83 CPV/crayfft.f90 1.11 CPV/fft.f90 1.16 CPV/fftdrv.f90 1.13 | NEC FFT replaced by the one in fft_scalar |
17:10 | giannozz |
Modules/fft_scalar.f90
1.34 | - NEC FFT added to fft_scalar: no idea whether it works! - a few comments updated, some cleanup |
11:03 | giannozz |
Modules/fft_scalar.f90
1.33 PH/Makefile 1.115 PW/Makefile 1.121 PW/cft3.f90 1.18 PW/cft3s.f90 1.25 PW/cft_sun.f90 1.10 | SUN FFT's merged into fft_scalar - no more cft_1 and cft_2. In fft_scalar the convention for the sign of the transform is now the most common one, and not the essl one. Comments updated to reflect this and other changes. |
09:50 | dalcorso |
examples/example11/reference/O.out
1.12 examples/example11/reference/O_gamma.out 1.9 examples/example11/reference/al.out 1.11 | Example 11 updated. |
2006-02-14 | |||
17:04 | dalcorso |
PW/electrons.f90
1.100 PW/setup.f90 1.80 PW/summary.f90 1.39 | Bug fix: HOMO-LUMO levels with fixed occupations ware wrong in some cases. Fixed occupations are written on output. (suggested by G. Sclauzero) Additional checks on the occupations. |
16:06 | giannozz |
Doc/INPUT_CP
1.42 Doc/INPUT_WFDD 1.1 Doc/refman.tex 1.11 | Documentation for wfdd added (manu) |
16:05 | giannozz |
PP/Makefile
1.137 PP/wfdd.f90 1.6 | Updated wfdd from Manu |
14:54 | giannozz |
pwtools/Makefile
1.61 pwtools/q2r.f90 1.30 | Call to serial fft changed, Makefile updated |
14:44 | giannozz |
PWCOND/cft3sp.f90
1.3 | Wrapper for serial 3d fft no longer needed |
14:22 | giannozz |
PWCOND/Makefile
1.78 PWCOND/poten.f90 1.11 | Makefile updated |
14:21 | giannozz |
PP/Makefile
1.136 | Updated |
14:18 | giannozz |
D3/Makefile
1.105 Gamma/Makefile 1.116 PH/Makefile 1.114 PH/elphon.f90 1.25 | Makefile update |
14:17 | giannozz |
PW/Makefile
1.120 PW/cft3s.f90 1.24 PW/cft_3.f90 1.31 PW/cft_fftw.f90 1.11 PW/cft_sgi.f90 1.12 PW/cft_sp.f90 1.9 PW/cft_t3e.f90 1.10 PW/cfts_3.f90 1.16 | First attempt of a cleanup of FFT mess in PW |
14:15 | giannozz |
Modules/path_reparametrisation.f90
1.6 Modules/read_namelists.f90 1.110 | - workaround for mips compiler bug - changed default for Wannier as suggested by Manu |
14:13 | giannozz |
CPV/fft.f90
1.15 | Compilation problem with fftw |
10:23 | cavazzon |
CPV/Makefile
1.82 CPV/cg_sub.f90 1.29 CPV/chargedensity.f90 1.14 CPV/chargemix.f90 1.7 CPV/cplib.f90 1.116 CPV/cplib_meta.f90 1.7 CPV/environment.f90 1.14 CPV/exch_corr.f90 1.25 CPV/fft.f90 1.14 CPV/fftdrv.f90 1.12 CPV/forces.f90 1.14 CPV/init.f90 1.24 CPV/inner_loop.f90 1.6 CPV/interfaces.f90 1.4 CPV/interfaces_main.f90 1.3 CPV/ksstates.f90 1.15 CPV/main.f90 1.32 CPV/miller.f90 1.6 CPV/nlcc.f90 1.12 CPV/ortho.f90 1.16 CPV/ortho_base.f90 1.14 CPV/para.f90 1.43 CPV/potentials.f90 1.30 CPV/print_out.f90 1.37 CPV/problem_size.f90 1.9 CPV/restart.f90 1.72 CPV/wf.f90 1.29 Modules/fft_types.f90 1.11 | - fft drivers reorganization, elimination of redundant subroutines |
2006-02-13 | |||
16:31 | giannozz |
examples/daily_test
1.3 | Restore "environmental_variables" after the end of the test so that the next cvs update will not detect a change if there isn't any |
16:29 | giannozz |
upftools/uspp2upf.f90
1.10 | xlf complains if there is no space between a label and a command |
16:24 | dalcorso |
PP/dipole.f90
1.7 | Total dipole printed with the same sign of the electronic and ionic parts. (Spotted by G. Sclauzero) |
2006-02-10 | |||
17:00 | dalcorso |
upftools/Makefile
1.25 | Compilation problem. |
16:21 | dalcorso |
examples/example22/run_example
1.7 examples/example22/reference/pt.scf.out 1.13 examples/example22/reference/pt.tet.out 1.8 | Example 22 updated to print the stress. |
15:02 | dalcorso |
PW/addusstress.f90
1.16 PW/stres_cc.f90 1.14 PW/stres_gradcorr.f90 1.11 PW/stres_har.f90 1.12 PW/stres_knl.f90 1.14 PW/stres_loc.f90 1.18 PW/stres_us.f90 1.19 PW/stress.f90 1.14 PW/v_of_rho.f90 1.26 | Stress in the noncollinear/spin-orbit case added. |
10:27 | giannozz |
D3/Makefile
1.104 Gamma/Makefile 1.115 PWCOND/Makefile 1.77 | Added missing reference to random_numbers.o Directory Raman/ removed: removed it from CVS/Entries to get rid of error. I am experimenting a little bit with CVS so if you encounter strange problems please let me know |
2006-02-09 | |||
21:46 | sbraccia |
PW/dynamics_module.f90
1.6 PW/move_ions.f90 1.55 | dynamics splitted into two different routines, one for Verlet dynamics, the other for preconditioned damped dynamics. C.S. |
14:01 | degironc |
examples/EXX_example/reference/c.pbe0.1nlcc.out-80
1.1 examples/EXX_example/reference/co.pbe0.1nlcc.out-80 1.1 examples/EXX_example/reference/n.pbe0.1nlcc.out-80 1.1 examples/EXX_example/reference/n2.pbe0.1nlcc.out-80 1.1 examples/EXX_example/reference/o.pbe0.1nlcc.out-80 1.1 examples/EXX_example/reference/o2.pbe0.1nlcc.out-80 1.1 examples/EXX_example/reference/si.PBE0_nq=1.out 1.1 examples/EXX_example/reference/si.PBE0_nq=2.out 1.1 examples/EXX_example/reference/si.PBE0_nq=4.out 1.1 examples/EXX_example/reference/summarize 1.1 | reference file again |
13:53 | degironc |
examples/EXX_example/Pseudo/CPBE085nlcc.RRKJ3
1.1 examples/EXX_example/Pseudo/CPBE1nlcc.RRKJ3 1.1 examples/EXX_example/Pseudo/NPBE085nlcc.RRKJ3 1.1 examples/EXX_example/Pseudo/NPBE1nlcc.RRKJ3 1.1 examples/EXX_example/Pseudo/OPBE085nlcc.RRKJ3 1.1 examples/EXX_example/Pseudo/OPBE1nlcc.RRKJ3 1.1 | pseudo for EXX example |
13:44 | degironc |
examples/EXX_example/README
1.1 examples/EXX_example/run_example 1.1 | add EXX example |
08:44 | degironc |
PW/exx.f90
1.20 | mispelled variable... sorry |
07:30 | silviu |
configure
1.113 install/configure 1.113 configure.ac 1.95 install/configure.ac 1.95 | added flag '-assume buffered_io' when compiling on alpha systems, for improved i/o rates. [silviu] |
2006-02-08 | |||
18:17 | cavazzon |
CPV/Makefile
1.81 CPV/blacs.f90 1.4 CPV/bmesh.f90 1.5 CPV/fields_type.f90 1.5 CPV/grid.f90 1.6 CPV/ortho.f90 1.15 CPV/potentials.f90 1.29 CPV/scalapack.f90 1.5 | - various clean-ups |
16:58 | sbraccia |
pwtools/Makefile
1.60 pwtools/metadyn_pp.f90 1.1 | Added a post-processing tool to reconstruct the free-energy landscape from a meta-dynamics run. Documentation included in the header of the metadyn_pp.f90 file. C.S. |
15:46 | degironc |
Modules/input_parameters.f90
1.100 Modules/read_namelists.f90 1.109 PW/exx.f90 1.19 PW/input.f90 1.168 | EXX: improved treatrmet of q+G=0 term |
00:35 | sbraccia |
PW/setup.f90
1.79 | Another small improvement of the automatic test. C.S. |
2006-02-07 | |||
18:39 | giannozz |
pwtools/matdyn.f90
1.34 | Calculation of Eliashberg function a2F works again |
16:07 | sbraccia |
PW/setup.f90
1.78 | The automatic test for the use of parallel Housholder is now done only for Davidson diagonalisation and starts from a matrix of dimension nbnd. C.S. |
16:01 | sbraccia |
PW/rdiagh.f90
1.3 | Cleanup. C.S. |
15:56 | sbraccia |
PW/cegterg.f90
1.27 | Fixed a bug in Davidson diagonalisation with parallel subspace-diag. C.S. |
15:55 | sbraccia |
PW/cgramg1.f90
1.11 | Fixed an error in the Gram-Schmidt orthogonalisation. C.S. |
13:49 | cavazzon |
CPV/guess.f90
1.13 | - call to diagonalize |
13:48 | cavazzon |
Modules/ptoolkit.f90
1.21 | - bug fix, exchanging data in cdiagonalize - diagonalize now accept leading dimensions |
13:46 | cavazzon |
PW/cdiagh.f90
1.21 PW/rdiagh.f90 1.2 PW/setup.f90 1.77 | - fixed a bug that was causing the code to hang when checking the performance of the parallel diagonalization - call of diagonalize in rdiagh using leading dimension for h |
08:52 | giannozz |
flib/inpfile.f90
1.5 upftools/Makefile 1.24 upftools/any2upf.f90 1.10 upftools/errore.f90 1.2 upftools/fhi2upf.f90 1.13 upftools/rrkj2upf.f90 1.11 upftools/uspp2upf.f90 1.9 upftools/vanderbilt.f90 1.5 upftools/vdb2upf.f90 1.9 upftools/write_upf.f90 1.6 | Removed conflicting calls to "errore" Low-level routines and simple programs should not call "errore" |
2006-02-06 | |||
18:15 | umari |
PW/c_phase_field.f90
1.4 PW/h_epsi_her.f90 1.6 | slightly faster Berry's phase electric field. P.U. |
14:38 | sbraccia |
PW/setup.f90
1.76 | Improved automaic test for parallel davidson. C.S. |
2006-02-05 | |||
17:25 | cavazzon |
CPV/Makefile
1.80 CPV/guess.f90 1.12 CPV/init.f90 1.23 CPV/ortho_base.f90 1.13 CPV/rsmesh.f90 1.5 Modules/ptoolkit.f90 1.20 PW/cdiagh.f90 1.20 | - cdiagonalize updated to work with arrays with a leading dimension different from "n" - copy of h and v in cdiagh eliminated - some other clean ups |
2006-02-04 | |||
18:48 | sbraccia |
Modules/ptoolkit.f90
1.19 | Some cleanup. C.S. |
14:06 | cavazzon |
CPV/Makefile
1.79 Modules/Makefile 1.66 Modules/berry_phase.f90 1.7 Modules/random_numbers.f90 1.1 PH/Makefile 1.113 PP/Makefile 1.135 PW/Makefile 1.119 atomic/Makefile 1.32 flib/Makefile 1.50 flib/random_numbers.f90 1.3 pwtools/Makefile 1.59 | - module random_numbers moved from flib to Modules to avoid circular dependency. All general purpouse modules should go in directory Modules! |
2006-02-03 | |||
20:23 | sbraccia |
PW/ccgdiagg.f90
1.18 PW/rcgdiagg.f90 1.5 | Cleanup. C.S. |
20:20 | sbraccia |
Modules/ptoolkit.f90
1.18 PW/cdiagh.f90 1.19 PW/cegterg.f90 1.26 PW/regterg.f90 1.13 PW/setup.f90 1.75 | Davidson with parallel subspace diagonalization implemented. At startup the code automatically checks whether or not it is convenient to use the parallel diagonalizer reporting the result. The output is still verbose to facilitate the identification of bugs. C.S. |
18:42 | sbraccia |
PH/Makefile
1.112 Gamma/Makefile 1.114 PP/Makefile 1.134 D3/Makefile 1.103 PWCOND/Makefile 1.76 | Makefiles updated. C.S. |
17:31 | sbraccia |
PW/Makefile
1.118 | Makefile updated. C.S. |
17:31 | sbraccia |
PW/rdiagh.f90
1.1 | Added driver for dioagonalization of real matrices. C.S. |
17:29 | sbraccia |
Modules/control_flags.f90
1.47 | Added control variables used by parallel davidson. C.S. |
16:57 | giannozz |
CPV/inner_loop.f90
1.5 | Please no DOS end-of-lines and no comments in Italian !!! |
14:49 | giannozz |
Doc/CREDITS
1.16 Doc/users-guide.tex 1.36 | Documentation updated |
09:28 | giannozz |
Modules/parallel_include.f90
1.4 Modules/ptoolkit.f90 1.17 Modules/read_cards.f90 1.60 | - fix for serial compilation (MPI_COMM_WORLD not known) - removed forgotten test print - parallel_include: SHMEM => __SHMEM |
04:12 | sbraccia |
Modules/constraints_module.f90
1.37 Modules/path_base.f90 1.47 PW/compute_fes_grads.f90 1.30 CPV/compute_fes_grads.f90 1.19 | Fixed some bugs affecting meta-dynamics. C.S. |
01:16 | sbraccia |
Modules/ptoolkit.f90
1.16 | MPI communicator added explicitly to all the routines. Some cleanup. C.S. |
01:04 | sbraccia |
PW/cgramg1.f90
1.10 | ZDOTC and DDOT replaced by ZGEMV and DGEMV. C.S. |
2006-02-02 | |||
15:20 | giannozz |
PP/plan_avg.f90
1.19 Modules/parser.f90 1.20 Modules/read_cards.f90 1.59 | - compilation problem in plan_avg fixed - add check on end-of-file when reading k-points. A mistake in the specification of k-points could lead to a strange crash with no apparent reason |
2006-02-01 | |||
18:01 | umari |
CPV/cg_sub.f90
1.28 CPV/cpr.f90 1.131 CPV/efield.f90 1.10 CPV/fromscra.f90 1.27 CPV/init_run.f90 1.19 CPV/inner_loop.f90 1.4 CPV/input.f90 1.109 CPV/move_electrons.f90 1.14 CPV/print_out.f90 1.36 CPV/restart_sub.f90 1.40 CPV/runcp.f90 1.22 | Added second Berry's phase el. field some improvements in inner_loop P.U. |
17:57 | umari |
Modules/input_parameters.f90
1.99 Modules/read_namelists.f90 1.108 | Added new paremeters for second Berry's phase electric field
(it's for Raman calculations) P.U. |
17:56 | giannozz |
CPV/compute_fes_grads.f90
1.18 CPV/compute_scf.f90 1.18 CPV/cp_restart.f90 1.49 CPV/environment.f90 1.13 CPV/ksstates.f90 1.14 CPV/path_routines.f90 1.14 D3/d3_readin.f90 1.17 Doc/INPUT_PW 1.60 Doc/users-guide.tex 1.35 Gamma/cg_readin.f90 1.31 Modules/autopilot.f90 1.5 Modules/bfgs_module.f90 1.48 Modules/constraints_module.f90 1.36 Modules/io_files.f90 1.30 Modules/metadyn_base.f90 1.8 Modules/parser.f90 1.19 Modules/path_base.f90 1.46 Modules/path_io_routines.f90 1.28 Modules/path_opt_routines.f90 1.21 Modules/read_cards.f90 1.58 Modules/xml_io_base.f90 1.23 PH/phonon.f90 1.35 PH/phq_readin.f90 1.39 PP/bands.f90 1.34 PP/dos.f90 1.31 PP/efg.f90 1.23 PP/initial_state.f90 1.5 PP/plan_avg.f90 1.18 PP/poormanwannier.f90 1.13 PP/postproc.f90 1.23 PP/projwfc.f90 1.48 PP/pw2casino.f90 1.31 PP/pw2gw.f90 1.3 PP/pw2wannier90.f90 1.5 PW/compute_fes_grads.f90 1.29 PW/compute_scf.f90 1.41 PW/dynamics_module.f90 1.5 PW/exx.f90 1.18 PW/input.f90 1.167 PW/mix_rho.f90 1.49 PW/read_file.f90 1.32 PW/restart_from_file.f90 1.12 PW/vcsmd.f90 1.28 PW/vcsubs.f90 1.15 PWCOND/do_cond.f90 1.16 flib/Makefile 1.49 flib/int_to_char.f90 1.1 flib/trimcheck.f90 1.2 pwtools/q2r.f90 1.29 | - Variable cell: use Cesar Da Silva's version of the damping algorithm (he claims it is more tested); documentation updated (sort of) - routines find_free_unit, delete_if_present, moved from 'parser' to 'io_files' (it is a more natural place) - routines int_to_char moved from 'parser' to flib/ (it is quite unrelated with the rest of the module) - routine trimcheck moved from flib/ to 'io_files' (more natural place) |
07:56 | giannozz |
CPV/cp_restart.f90
1.48 | oops...call to write_bz needed to be updated |
2006-01-31 | |||
21:49 | giannozz |
Modules/xml_io_base.f90
1.22 PH/elphon.f90 1.24 PW/pw_restart.f90 1.28 | Info on k-point grid is needed by electron-phonon calculation with Malgorzata's algorithm |
17:49 | dalcorso |
PP/local_dos1d.f90
1.14 PP/plan_avg.f90 1.17 | Planar average generalized to the non collinear case. |
17:22 | giannozz |
PW/input.f90
1.166 PW/pw_restart.f90 1.27 flib/Makefile 1.48 flib/trimcheck.f90 1.1 PP/bands.f90 1.33 PP/dos.f90 1.30 PP/efg.f90 1.22 PP/initial_state.f90 1.4 PP/plan_avg.f90 1.16 PP/poormanwannier.f90 1.12 PP/postproc.f90 1.22 PP/projwfc.f90 1.47 PP/pw2casino.f90 1.30 PP/pw2gw.f90 1.2 PP/pw2wannier90.f90 1.4 PP/sumpdos.f90 1.3 | Added check on the presence of a slash at the end of outdir everywhere. Since it is done in 100 places, I added a small function 'trimcheck' |
14:54 | degironc |
Doc/INPUT_PW
1.59 | documentation update |
14:17 | giannozz |
PW/pw_restart.f90
1.26 PW/read_file.f90 1.31 | Bug with new restart and noncolinear case fixed |
2006-01-30 | |||
16:17 | giannozz |
PH/dvpsi_e.f90
1.23 PH/openfilq.f90 1.21 PH/phq_setup.f90 1.25 PW/allocate_wfc.f90 1.14 PW/init_run.f90 1.17 PW/memory.f90 1.24 PW/n_plane_waves.f90 1.6 PW/read_file.f90 1.30 | Restart with new format works (sort of: charge density and wavefunctions are not yet read from xml file) in parallel execution |
2006-01-29 | |||
16:43 | cavazzon |
CPV/cg_sub.f90
1.27 CPV/cp_restart.f90 1.47 CPV/cplib.f90 1.115 CPV/cpr.f90 1.130 CPV/cpr_mod.f90 1.14 CPV/cprsub.f90 1.74 CPV/eigs0.f90 1.8 CPV/electrons.f90 1.17 CPV/fromscra.f90 1.26 CPV/guess.f90 1.11 CPV/init_run.f90 1.18 CPV/mainvar.f90 1.14 CPV/move_electrons.f90 1.13 CPV/ortho.f90 1.14 CPV/ortho_base.f90 1.12 CPV/print_out.f90 1.35 CPV/restart.f90 1.71 CPV/restart_sub.f90 1.39 CPV/smcp.f90 1.49 CPV/smd.f90 1.22 CPV/smd_modules.f90 1.9 CPV/wannier.f90 1.24 CPV/wave.f90 1.16 | [no log message] |
2006-01-28 | |||
23:06 | sbraccia |
examples/example28/run_example
1.3 | Metadynamics example adapted to new input. C.S. |
22:36 | sbraccia |
Doc/INPUT_CP
1.41 Doc/INPUT_PW 1.58 | Doc updated. C.S. |
22:35 | sbraccia |
CPV/input.f90
1.108 Modules/constraints_module.f90 1.35 Modules/input_parameters.f90 1.98 Modules/metadyn_base.f90 1.7 Modules/read_cards.f90 1.57 Modules/read_namelists.f90 1.107 PW/compute_fes_grads.f90 1.28 PW/dynamics_module.f90 1.4 PW/input.f90 1.165 CPV/compute_fes_grads.f90 1.17 | New denomination of constraint types (now an identification string is used instead of an index). Removed the two cases constrained_verlet and constrained_damp: a constrained dynamics is automatically done if the CONSTRAINTS card is present. Added a keyword to monitor the value of the constraints during the simulation. In this case the constraints are not imposed. C.S. |
2006-01-27 | |||
18:14 | giannozz |
Doc/INPUT_PH
1.8 Doc/users-guide.tex 1.34 | Documentation updated |
18:12 | giannozz |
include/defs.h.README
1.7 | documentation for preprocessing updated |
14:21 | giannozz |
PH/phq_readin.f90
1.38 PH/phq_summary.f90 1.18 PH/solve_e.f90 1.38 | Masses read from input by ph.x were overwritten by masses read from data file (new format). The latter are now used only if masses are not read from input. |
13:13 | giannozz |
pwtools/q2r.f90
1.28 | tolerant_cft3 is no longer needed |
09:09 | giannozz |
iotk/include/iotk_config.h
1.5 | Revert to explicit preprocessing of real kinds as numbers: too many compilers didn't like preprocessing to selected_real_kind |
2006-01-26 | |||
23:35 | kkudin |
pwtools/Makefile
1.58 upftools/Makefile 1.23 | Added missing dependencies for IBM SP3 Kostya |
23:13 | silviu |
Doc/INPUT_CP
1.40 Doc/INPUT_PW 1.57 | fixed a typo in the documentation. [silviu] |
16:42 | giannozz |
TODO
1.64 configure 1.112 configure.ac 1.94 install/configure 1.112 install/configure.ac 1.94 D3/d3_readin.f90 1.16 Doc/refman.tex 1.10 Modules/fft_scalar.f90 1.32 Modules/readpseudo.f90 1.15 Modules/version.f90 1.9 Modules/xml_io_base.f90 1.21 PW/cdiagh.f90 1.18 PW/cft3.f90 1.17 PW/cft3s.f90 1.23 PW/cft_3.f90 1.30 PW/cft_sgi.f90 1.11 PW/compute_scf.f90 1.40 PW/memory.f90 1.23 flib/random_numbers.f90 1.2 include/defs.h.README 1.6 include/f_defs.h 1.12 install/Make.altix 1.8 install/Make.irix 1.9 install/Make.origin 1.20 pwtools/q2r.f90 1.27 | - Version number updated to 3.1 - Changed format when writing a copy of the UPF file: for some reason the free format adds an initial blank character, causing the program to fail when reading (in fixed format) additional info for spin-orbit. Format A is now used when writing, free format when reading. (AdC) - More preprocessing cleanup and documentation: anybody having access to weird machines is kindly requested to verify if things work |
13:08 | giannozz |
include/c_defs.h
1.5 include/defs.h.README 1.5 include/f_defs.h 1.11 | Cleanup of preprocessing stuff in include files, documentation updated Who knows what the __GNU_LINK stuff was used for? |
2006-01-25 | |||
18:22 | giannozz |
PW/pw_restart.f90
1.25 | Since celldm are written to the restart file and used by some postprocessing codes, they should be read as well. Not sure this is the best thing to do (they should be used only as input data) but at least it fixes stm images |
13:33 | sbraccia |
Doc/INPUT_PW
1.56 Modules/input_parameters.f90 1.97 Modules/read_namelists.f90 1.106 PW/input.f90 1.164 PW/pwcom.f90 1.95 PW/vcsmd.f90 1.27 | Added an input variable to specify the convergence threshold for variable-cell relaxations. C.S. |
09:39 | giannozz |
examples/daily_test
1.2 | Updated version of the script for automatic testing |
04:28 | sbraccia |
PW/move_ions.f90
1.54 | Added a missing broadcast. C.S. |
04:27 | sbraccia |
Modules/constraints_module.f90
1.34 | Cleanup. C.S. |
04:24 | sbraccia |
CPV/emptystates.f90
1.15 CPV/wave.f90 1.15 Modules/ions_base.f90 1.39 Modules/metadyn_base.f90 1.6 Modules/path_base.f90 1.45 Modules/path_opt_routines.f90 1.20 Modules/uspp.f90 1.16 Modules/wave_base.f90 1.12 PH/random_matrix.f90 1.8 PH/set_irr.f90 1.13 PP/d_matrix_nc.f90 1.2 PP/d_matrix_so.f90 1.2 PW/complex_diis_module.f90 1.6 PW/d_matrix.f90 1.11 PW/dynamics_module.f90 1.3 PW/real_diis_module.f90 1.6 PW/wfcinit.f90 1.35 atomic/trou.f90 1.7 | All functions used to generate random number collected in a single module. Added two routines random numbers from a normal distribution. C.S. |
04:20 | sbraccia |
pwtools/ev.f
1.5 pwtools/ev.f90 1.1 | Program ev converted to f90. C.S. |
04:18 | sbraccia |
makedeps.sh
1.25 install/makedeps.sh 1.25 | Script updated. C.S. |
04:18 | sbraccia |
flib/random_numbers.f90
1.1 flib/rranf.f90 1.8 flib/Makefile 1.47 | All functions used to generate random number collected in a single module. Added two routines random numbers from a normal distribution. C.S. |
2006-01-24 | |||
18:37 | giannozz |
atomic/ascheqps.f90
1.11 atomic/descreening.f90 1.9 atomic/ld1.f90 1.10 atomic/ld1inc.f90 1.16 | Energies used for PP generation are correctly written to the header of the UPF file |
15:54 | giannozz |
CPV/adjef.f90
1.8 CPV/berryion.f90 1.9 CPV/cg_sub.f90 1.26 CPV/cp_version.f90 1.3 CPV/cplib.f90 1.114 CPV/cplib_meta.f90 1.6 CPV/cpr.f90 1.129 CPV/crayfft.f90 1.10 CPV/diis.f90 1.12 CPV/gtable.f90 1.7 CPV/init.f90 1.22 CPV/inner_loop.f90 1.3 CPV/main.f90 1.31 CPV/mainvar.f90 1.13 CPV/polarization.f90 1.5 CPV/qmatrixd.f90 1.10 CPV/read_pseudo.f90 1.49 CPV/redis.f90 1.7 CPV/smd.f90 1.21 CPV/smd_modules.f90 1.8 CPV/stop_run.f90 1.7 CPV/wf.f90 1.28 | Misc cleanud and removal of old/obsolete/mysterious preprocessing |
2006-01-23 | |||
14:13 | cavazzon |
CPV/cp_restart.f90
1.46 | - bug fix, reading and writing wavefunctions when SIC is used |
2006-01-20 | |||
14:28 | dalcorso |
PP/Makefile
1.133 PP/atomic_wfc_nc_proj.f90 1.1 PP/cubicspinsym.f90 1.1 PP/d_matrix_nc.f90 1.1 PP/d_matrix_so.f90 1.1 PP/hexspinsym.f90 1.1 PP/projwfc.f90 1.46 flib/Makefile 1.46 flib/invmat_complex.f90 1.1 | Projwfc generalized to noncollinear and spin-orbit cases (still experimental). Contributed by R. Mazzarello. |
13:34 | cavazzon |
PP/plan_avg.f90
1.15 | - bug fix, statement out of order |
13:30 | cavazzon |
PP/punch_plot.f90
1.30 | - bug fix for parallel build |
10:16 | giannozz |
pwtools/matdyn.f90
1.33 | Ry vs cm^(-1) confusion introduced by recent changes - cleaned up |
2006-01-19 | |||
17:59 | giannozz |
PP/Makefile
1.132 PP/plan_avg.f90 1.14 PP/plot_io.f90 1.13 PP/projwfc.f90 1.45 PP/punch_plot.f90 1.29 PP/stm.f90 1.21 PP/voronoy.f90 1.19 | Calculation of planar averages of wavefunctions moved out of pp.x into a separate code (plan_avg.x). Output file should be the same. Completely untested: it compiles, no warranty that it works! |
15:44 | giannozz |
PW/read_file.f90
1.29 PW/readin.f90 1.21 PW/setup.f90 1.74 | Another fix for new format: USPP was not correctly set |
13:46 | giannozz |
PW/pw_restart.f90
1.24 | Another fix for new restart (lsda case was not working) |
2006-01-18 | |||
18:10 | giannozz |
PW/pw_restart.f90
1.23 | Missing broadcast causing crash in phonon with new restart and parallel execution. There are for sure others: results are incorrect. |
17:20 | giannozz |
PW/compute_fes_grads.f90
1.27 PW/gradcorr.f90 1.23 PW/init_us_1.f90 1.34 PW/openfil.f90 1.26 PW/punch.f90 1.28 PW/pw_restart.f90 1.22 PW/read_conf_from_file.f90 1.15 PW/read_file.f90 1.28 | Various fixes for the new file format. Now this is the default unless __OLDPUNCH is defined. The norm-conserving phonon code should work, but the USPP case doesn't, and likely many postprocessings as well. Workaround for ifort crashes in gradcorr. |
16:15 | giannozz |
Modules/readpseudo.f90
1.14 | Fixed-format reads in UPF modules replaced by free-format reads: the new file format wrote a copy of PPs in a slightly different UPF format that was not correctly read, thus leading to wrong results in phonon ... |
2006-01-17 | |||
16:52 | sbraccia |
Modules/constraints_module.f90
1.33 Modules/metadyn_base.f90 1.5 Modules/metadyn_io.f90 1.5 CPV/compute_fes_grads.f90 1.16 PW/compute_fes_grads.f90 1.26 PW/dynamics_module.f90 1.2 PW/move_ions.f90 1.53 | Fixed some bugs introduced in the metadynamics by the recent modifications. C.S. |
2006-01-15 | |||
20:18 | giannozz |
CPV/qmatrixd.f90
1.9 D3/bcast_d3_input.f90 1.12 D3/d3_readin.f90 1.15 D3/d3_setup.f90 1.18 D3/d3_summary.f90 1.16 D3/d3matrix.f90 1.8 Gamma/Makefile 1.113 Gamma/cg_readin.f90 1.30 Gamma/cg_setup.f90 1.24 Gamma/cg_summary.f90 1.6 Gamma/phcg.f90 1.13 Gamma/writedyn.f90 1.7 PH/Makefile 1.111 PH/bcast_ph_input.f90 1.18 PH/solve_e.f90 1.37 PH/solve_e2.f90 1.11 PH/solve_linter.f90 1.43 PP/Makefile 1.131 PP/punch_plot.f90 1.28 PW/para.f90 1.21 PWCOND/Makefile 1.75 clib/fft_stick.c 1.10 clib/fftw.c 1.2 clib/fftw.h 1.2 flib/reduce.f90 1.5 flib/scnds.f90 1.5 | - Miscellaneous fixes of compilation errors left after last changes - support for cray-xt3 (courtesy of Axel Kohlmeyer) |
20:06 | giannozz |
install/Make.cray-xt3
1.1 | Added Makefile for cray-xt3 machine (courtesy of Axel Kohlmeyer) |
2006-01-13 | |||
19:41 | sbraccia |
Modules/constraints_module.f90
1.32 | ... oops |
17:27 | sbraccia |
CPV/compute_fes_grads.f90
1.15 CPV/cpr.f90 1.128 Modules/constraints_module.f90 1.31 Modules/metadyn_base.f90 1.4 Modules/metadyn_io.f90 1.4 Modules/metadyn_vars.f90 1.3 Modules/read_cards.f90 1.56 PW/compute_fes_grads.f90 1.25 | Metadynamics cleanup. C.S. |
17:25 | sbraccia |
PW/Makefile
1.117 PW/clean_pw.f90 1.27 PW/dynamics.f90 1.54 PW/dynamics_module.f90 1.1 PW/init_run.f90 1.16 PW/input.f90 1.163 PW/move_ions.f90 1.52 PW/pwcom.f90 1.94 PW/vcsmd.f90 1.26 | Routines and variables used for molecular dynamics in PWscf merged into a single module. C.S. |
17:13 | sbraccia |
PW/pw_restart.f90
1.21 PW/restart.f90 1.55 PW/summary.f90 1.38 | Removed some "spaghetti" dependencies. C.S. |
16:27 | giannozz |
Doc/refman.tex
1.9 Doc/users-guide.tex 1.33 | Documentation update |
15:38 | giannozz |
PH/bcast_ph_input.f90
1.17 PH/phonon.f90 1.34 PH/phqscf.f90 1.16 PH/solve_e.f90 1.36 PH/solve_e2.f90 1.10 PH/solve_linter.f90 1.42 | 1) phonon: workaround for serious bug in parallel execution (waiting for a better solution) 2) time_max => max_second : bad name but the same everywhere |
13:53 | giannozz |
CPV/cp_fpmd.f90
1.28 CPV/cplib.f90 1.113 CPV/modules.f90 1.53 CPV/pseudopot.f90 1.29 CPV/qqberry.f90 1.13 CPV/read_pseudo.f90 1.48 | Module "qrl" no longer needed, removed |
2006-01-12 | |||
21:03 | giannozz |
CPV/cprsub.f90
1.73 CPV/pseudopot.f90 1.28 | Do not allocate large arrays that are not used with fixed cell |
19:39 | giannozz |
Makefile
1.112 | Do not save binaries and libraries in iotk with 'make tar' |
11:23 | kokalj |
PW/vcsmd.f90
1.25 | Printing the atomic positions by "call output_tau( lmovecell)" at each dynamics iteration, so that the pwo2xsf.sh will be able to parse the pw.x output file and create an animated XSF file. |
2006-01-10 | |||
14:04 | cavazzon |
CPV/cg_sub.f90
1.25 CPV/cglib.f90 1.14 CPV/chargedensity.f90 1.13 CPV/chargemix.f90 1.6 CPV/cp_restart.f90 1.45 CPV/cplib.f90 1.112 CPV/cplib_meta.f90 1.5 CPV/cpr.f90 1.127 CPV/electrons.f90 1.16 CPV/emptystates.f90 1.14 CPV/exch_corr.f90 1.24 CPV/fft.f90 1.13 CPV/fields_type.f90 1.4 CPV/forces.f90 1.13 CPV/fromscra.f90 1.25 CPV/grid.f90 1.5 CPV/guess.f90 1.10 CPV/init_run.f90 1.17 CPV/inner_loop.f90 1.2 CPV/input.f90 1.107 CPV/ksstates.f90 1.13 CPV/main.f90 1.30 CPV/mainvar.f90 1.12 CPV/move_electrons.f90 1.12 CPV/nl_base.f90 1.9 CPV/nlcc.f90 1.11 CPV/optical.f90 1.11 CPV/ortho.f90 1.13 CPV/ortho_base.f90 1.11 CPV/para.f90 1.42 CPV/potentials.f90 1.28 CPV/print_out.f90 1.34 CPV/qmatrixd.f90 1.8 CPV/restart.f90 1.70 CPV/restart_sub.f90 1.38 CPV/rsmesh.f90 1.4 CPV/runcg.f90 1.16 CPV/runcg_ion.f90 1.13 CPV/runcp.f90 1.21 CPV/rundiis.f90 1.19 CPV/runsd.f90 1.13 CPV/smcp.f90 1.48 CPV/stress.f90 1.18 CPV/turbo.f90 1.6 CPV/wave.f90 1.14 CPV/wf.f90 1.27 Modules/descriptors.f90 1.5 Modules/electrons_base.f90 1.27 Modules/parallel_types.f90 1.5 Modules/ptoolkit.f90 1.15 Modules/read_namelists.f90 1.105 Modules/xml_io_base.f90 1.20 flib/Makefile 1.45 flib/gridsetup.f90 1.4 flib/localindex.f90 1.3 pwtools/matdyn.f90 1.32 | - FPMD/CP ortho subroutines merged as much as possible. - Many ortho auxiliary functions (tauset, rhoset, sigset, calphi, updatc) are now in common between FPMD/CP, and moved to module ortho_base.f90 - In FPMD, three index vectors, related to real space like charge and potential have been substituted with single index vector like in CP, for compatibility and efficiency. - Bug fix in pwtools/matdyn.f90 a logical variable was used in place of a character variable |
11:20 | giannozz |
CPV/cp_fpmd.f90
1.27 CPV/modules.f90 1.52 CPV/pseudopot.f90 1.27 CPV/qqberry.f90 1.12 CPV/read_pseudo.f90 1.47 | The qrl functions, i.e. Q_ij(r) split into l-components, are now fit to the "conventional" Vanderbilt (qfunc+qfcoef) form if this is not available. This removes a major difference between CP and PW in the treatment of USPP. Only the 1.0.0 Vanderbilt format written by some obsolete version of the Vanderbilt code should be affected, but beware unintended side effects!!! |
2006-01-09 | |||
14:54 | sbraccia |
PW/dynamics.f90
1.53 | Fixed and error in the initialization of finite temperature MD (PW only). C.S. |
2006-01-05 | |||
21:50 | giannozz |
pwtools/q2r.f90
1.26 | Better input checks |
19:02 | giannozz |
PH/elphon.f90
1.23 PW/enfdos.f90 1.3 pwtools/Makefile 1.57 pwtools/matdyn.f90 1.31 pwtools/q2r.f90 1.25 | Electron-phonon calculation with new algorithm works in parallel (but not yet with pools). New versions of q2r and matdyn added. |
17:30 | sbraccia |
PW/hinit0.f90
1.13 PW/hinit1.f90 1.9 | Cleanup. C.S. |
17:29 | sbraccia |
PW/update_pot.f90
1.34 | Fixed a bug in the potential extrapolation: the structure factors must be computed in any case when pot_order > 0. C.S. |
10:42 | giannozz |
Doc/INPUT_CP
1.39 Doc/INPUT_PW 1.55 Doc/refman.tex 1.8 | Documentation updated, many misspells corrected |
2006-01-04 | |||
19:09 | sbraccia |
Modules/read_cards.f90
1.55 | Fixed a bug in the way constraints are read. C.S. |
16:42 | dalcorso |
PW/read_file.f90
1.27 | Still SR/FR mixing. |
08:30 | silviu |
CPV/ortho_base.f90
1.10 | bug fixed in orthogonalize_rrho. [silviu] |
01:31 | sbraccia |
CPV/cp_restart.f90
1.44 Modules/xml_io_base.f90 1.19 PW/pw_restart.f90 1.20 | Cleanup. Some of the modifications suggested by G.Bussi implemented. C.S. |
2006-01-03 | |||
16:05 | dalcorso |
Gamma/Makefile
1.112 PH/Makefile 1.110 | Compilation problems. |
15:26 | dalcorso |
Doc/INPUT_PP
1.5 PP/Makefile 1.130 PP/local_dos_mag.f90 1.1 PP/postproc.f90 1.21 PP/punch_plot.f90 1.27 | Added the possibility to plot the contribution of each orbital to the magnetization density. Only for the noncollinear case. |
15:13 | dalcorso |
PW/electrons.f90
1.99 | The printed HOMO LUMO levels were not correct with fixed occupations. |
15:08 | dalcorso |
PP/compute_sigma_avg.f90
1.2 PP/local_dos.f90 1.25 | Mixing of scalar relativistic and fully relativistic pseudopotentials in PP routines. |
2006-01-02 | |||
21:00 | silviu |
Modules/electrons_base.f90
1.26 | bug fix in subroutine set_nelup_neldw [silviu] |
12:07 | silviu |
Modules/read_namelists.f90
1.104 | bug fixed in the parallel execusion of cp/pw with the new input parameters tot_charge/tot_magnetization/multiplicity. [silviu] |
2006-01-01 | |||
12:21 | silviu |
Doc/INPUT_CP
1.38 Doc/INPUT_PW 1.54 | documentation update. [silviu] |
12:16 | silviu |
PW/Makefile
1.116 PW/setup.f90 1.73 Modules/electrons_base.f90 1.25 | input variables tot_magnetization and multiplicity were added to pw.x [silviu] |
09:23 | silviu |
Doc/INPUT_PW
1.53 | documentation update for input variable tot_charge [silviu] |
09:17 | silviu |
PW/input.f90
1.162 PW/pwcom.f90 1.93 PW/setup.f90 1.72 | variable tot_charge added to the input of pw.x [silviu] |
2005-12-31 | |||
23:41 | silviu |
CPV/input.f90
1.106 Modules/electrons_base.f90 1.24 Modules/input_parameters.f90 1.96 Doc/INPUT_CP 1.37 | Input to cp was updated to include variable tot_magnetization, as an alternative way of specifying the spin state. [silviu] |
2005-12-29 | |||
22:57 | silviu |
Makefile
1.111 makedeps.sh 1.24 install/makedeps.sh 1.24 | Directory name change CPVIB-->VIB (Courtesy of Paolo Gianozzi). Please remove directory CPVIB, run: "cvs update -d" and makedeps.sh before recompiling. [silviu] |
17:23 | umari |
CPV/Makefile
1.78 CPV/cg.f90 1.11 CPV/cg_sub.f90 1.24 CPV/cglib.f90 1.13 CPV/init_run.f90 1.16 CPV/inner_loop.f90 1.1 | New scheme for
US+conjugate gradient: better preconditioning
ensemble dft : better algorithm new file inner_loop.f90 P.U. |
14:27 | giannozz |
Modules/read_namelists.f90
1.103 | More cleanup of error messages (too many checks on 'calculation'!) |
14:16 | giannozz |
Modules/read_namelists.f90
1.102 | Cleanup of error messages |
10:08 | giannozz |
iotk/include/iotk_config.h
1.4 | "Generic" config file for iotk, should at least compile in all cases |
08:39 | silviu |
CPV/cplib.f90
1.111 | removing subroutine poles from cplib. [silviu] |
2005-12-28 | |||
17:42 | giannozz |
Doc/CREDITS
1.15 Doc/users-guide.tex 1.32 | Doc update |
16:36 | giannozz |
PW/efermig.f90
1.12 PW/efermit.f90 1.12 | Minor cleanup |
15:57 | giannozz |
Modules/read_cards.f90
1.54 Modules/io_base.f90 1.35 | Minor cleanup |
15:12 | giannozz |
GUI/PWgui/src/run.itcl
1.5 GUI/PWgui/src/settings.itcl 1.5 | References to chdens.x removed - there is still one left in run.itcl I am not sure what should be done in that case |
15:06 | giannozz |
Makefile
1.110 GUI/PWgui/pwgui.settings 1.4 | Reference to chdens.x removed |
11:34 | giannozz |
Gamma/Makefile
1.111 | Makefile updtaed (again) |
11:33 | giannozz |
PWCOND/Makefile
1.74 D3/Makefile 1.102 | Makefile updated |
11:14 | giannozz |
Gamma/Makefile
1.110 | Makefile updated |
11:04 | giannozz |
PW/enfdos.f90
1.2 | oops... |
11:03 | giannozz |
PW/Makefile
1.115 | Missing file added |
10:55 | giannozz |
PH/Makefile
1.109 PH/bcast_ph_input.f90 1.16 PH/clinear.f90 1.1 PH/elphon.f90 1.22 PH/phcom.f90 1.21 PH/phq_readin.f90 1.37 PH/symm.f90 1.1 | Electron-phonon calculation using Malgorzata's technique Still preliminary and undocumented |
10:49 | giannozz |
PW/Makefile
1.114 PW/a2fmod.f90 1.1 PW/enfdos.f90 1.1 PW/input.f90 1.161 PW/punch.f90 1.27 | Electron-phonon calculation using Malgorzata's technique Still preliminary and undocumented |
10:42 | giannozz |
Modules/read_namelists.f90
1.101 Modules/input_parameters.f90 1.95 | Electron-phonon calculation using Malgorzata's technique Still preliminary and undocumented |
2005-12-23 | |||
11:19 | fratesi |
Doc/PAW_Regular_Grid.tex
1.1.2.2 | <develop_PAW> update of PAW working notes (GF) |
09:41 | degironc |
PP/pw2wannier90.f90
1.3 | pw->wannier90 interface: guiding function phase factor fixed. |
2005-12-22 | |||
18:03 | fratesi |
Doc/PAW_Regular_Grid.tex
1.1.2.1 | <develop_PAW> Added working notes on PAW (GF) |
14:01 | degironc |
PP/pw2wannier90.f90
1.2 | improved version of pw->wannier90 interface ... |
11:50 | fratesi |
atomic/atomic_paw.f90
1.5.2.6 | <develop_PAW> Added flag for checking Int n(r) r^2 dr (GF) |
11:50 | fratesi |
atomic/set_rho_core.f90
1.10.2.3 | <develop_PAW> Cleanup for core charge (GF) |
11:23 | giannozz |
Gamma/.cvsignore
1.1 Gamma/Makefile 1.109 pwtools/.cvsignore 1.1 D3/.cvsignore 1.1 D3/Makefile 1.101 PH/Makefile 1.108 PP/.cvsignore 1.1 PP/Makefile 1.129 PWCOND/.cvsignore 1.1 PWCOND/Makefile 1.73 | Oops, forgotten module splinelib after yesterday's change ... |
2005-12-21 | |||
20:27 | sbraccia |
Doc/INPUT_CP
1.36 Doc/INPUT_PW 1.52 Doc/constraints_HOWTO.tex 1.1 | Doc updated. Added a mini howto that explains how to implement additional constrait types. C.S. |
20:26 | sbraccia |
Modules/constraints_module.f90
1.30 Modules/input_parameters.f90 1.94 Modules/read_cards.f90 1.53 | Constraint on torsional angles implemented. Constraint on planar angle extended to work also in the case of linear angles (180 degrees). General cleanup. C.S. |
20:24 | sbraccia |
Modules/basic_algebra_routines.f90
1.19 | Cleanup. C.S. |
17:26 | fratesi |
PW/electrons.f90
1.90.2.2 PW/grid_paw_variables.f90 1.1.2.8 | <develop_PAW> wrong ranges in deband_paw, descf_paw. Set really_do_paw=.T. (GF) |
16:30 | dalcorso |
PW/atomic_wfc_nc.f90
1.4 PW/init_us_1.f90 1.33 PW/newd.f90 1.28 PW/pwcom.f90 1.92 PW/setup.f90 1.71 PW/sum_band.f90 1.45 PW/upf_to_internal.f90 1.21 | Added the possibility to mix scalar relativistic and fully relativistic pseudopotentials with lspinorb=.true. (Still experimental) |
15:19 | fratesi |
PW/electrons.f90
1.90.2.1 PW/grid_paw_routines.f90 1.1.2.6 PW/grid_paw_variables.f90 1.1.2.7 PW/newd.f90 1.25.2.2 PW/potinit.f90 1.33.2.2 PW/sum_band.f90 1.43.2.2 | <develop_PAW> first SCF with PAW (GF&RM) |
15:12 | giannozz |
PW/.cvsignore
1.1 PW/realus.f90 1.3 Modules/splinelib.f90 1.3 | There was a copy of part of the splinelib module in PW/realus.f90. Now there is a single copy in splinelib, with a modified calling sequence of 'spline'. There shouldn't be any side effects, but who knows. Note that there are still two routines called 'spline' : the other one is in PP/plotband.f90 |
11:20 | giannozz |
PH/.cvsignore
1.1 PH/dynmat0.f90 1.11 PH/dynmatrix.f90 1.20 PH/phq_setup.f90 1.24 PH/phq_summary.f90 1.17 PH/sym_def.f90 1.9 PH/symdvscf.f90 1.9 | Cleanup |
08:51 | degironc |
PP/Makefile
1.128 PP/pw2wannier90.f90 1.1 | Initial version of the interface from pw to wannier90 (Nicola Marzari et al., www.wannier.org). Not working yet. |
2005-12-20 | |||
23:54 | cavazzon |
CPV/Makefile
1.77 CPV/cplib.f90 1.110 CPV/eigs0.f90 1.7 CPV/eigsp.f90 1.7 CPV/electrons.f90 1.15 CPV/ortho.f90 1.12 CPV/ortho_base.f90 1.9 CPV/smcp.f90 1.47 flib/Makefile 1.44 flib/eispack.f90 1.6 | - fixed a bug in smcp: setup of variable fccc. example26 is now working again - calls to very old "rs" eispack driver replaced by calls do "dspev" lapack driver - subroutines sigset, rhoset, tauset moved from cplib.f90 to ortho_base.f90, now they are used in fpmd subroutines too |
19:54 | giannozz |
configure
1.111 configure.ac 1.93 install/configure 1.111 install/configure.ac 1.93 | oops...this is the correct fixe for alpha with cxml |
16:26 | giannozz |
PW/pwcom.f90
1.91 PW/setup.f90 1.70 | Obsolete variable removed |
15:33 | fratesi |
PW/grid_paw_routines.f90
1.1.2.5 PW/grid_paw_variables.f90 1.1.2.6 PW/hinit0.f90 1.11.2.3 PW/newd.f90 1.25.2.1 PW/potinit.f90 1.33.2.1 PW/upf_to_internal.f90 1.18.2.7 | <develop_PAW> PAW evaluation of non-local coefficients; nlcc; initial guess for becsum from atomic occupations (nspin=1 only, yet). G.F. |
11:38 | degironc |
Modules/functionals.f90
1.22 | B3LYP -> B3LP otherwise dft parsing find a conflict with LYP . parsing is becoming complicated and should be rethought ... |
10:30 | giannozz |
makedeps.sh
1.23 install/makedeps.sh 1.23 | Updated for dependencies in CPVIB |
2005-12-19 | |||
17:51 | giannozz |
atomic/gener_pseudo.f90
1.18 atomic/pseudovloc.f90 1.9 atomic/trou.f90 1.6 | - no beta functions in PP generation? no problem ! - the present algorithm for locating zeros in find_coeff i) was absurd, ii) under some circumstances it could take an inordinate amount of time. While i) still holds, ii) should be fixed now |
16:54 | degironc |
Modules/functionals.f90
1.21 | B3LYP ...now it compiles |
16:46 | degironc |
Modules/functionals.f90
1.20 | B3LYP added to functiohnals.f90 |
16:18 | giannozz |
configure
1.110 configure.ac 1.92 install/configure 1.110 install/configure.ac 1.92 | Fix for Alpha + cxml |
13:49 | silviu |
Makefile
1.109 | more adaptations to makefile [silviu] |
13:00 | degironc |
Modules/input_parameters.f90
1.93 Modules/read_namelists.f90 1.100 PW/input.f90 1.160 | EXX should now work in parallel also for (nqx1,nqx2,nqx3) /= (1,1,1) |
2005-12-17 | |||
21:22 | sbraccia |
Doc/INPUT_CP
1.35 Doc/INPUT_PW 1.51 | Doc updated. C.S. |
21:21 | sbraccia |
PW/input.f90
1.159 | Cleanp. C.S. |
21:21 | sbraccia |
CPV/cp_restart.f90
1.43 Modules/xml_io_base.f90 1.18 PW/punch.f90 1.26 PW/pw_restart.f90 1.19 PW/read_file.f90 1.26 | Other fixes related to the XML restart file. C.S. |
20:02 | sbraccia |
D3/Makefile
1.100 PP/Makefile 1.127 PWCOND/Makefile 1.72 | Added missing dependency. C.S. |
17:40 | sbraccia |
PW/input.f90
1.158 PW/pwscf.f90 1.38 CPV/cprstart.f90 1.36 CPV/input.f90 1.105 CPV/path_routines.f90 1.13 Gamma/phcg.f90 1.12 Modules/check_stop.f90 1.11 | Stop by user request (prefix.EXIT) was not working for CP. Fixed and reorganised. C.S. |
2005-12-16 | |||
23:28 | sbraccia |
PW/read_conf_from_file.f90
1.14 | Fixed a bug in the restart procedure of variable-cell dynamics: after the swap of at with at_old the bg were not recalculated. Someone who really knows how vcmd works should check this fix. C.S. |
19:56 | giannozz |
CPV/.cvsignore
1.1 CPV/read_pseudo.f90 1.46 | Bug fix: CP yielded bad results with RRKJ3 US PP in old format Same PP in UPF format were not affected - spotted by Matteo C. |
12:24 | giannozz |
Doc/INPUT_PW
1.50 | Better (?) explanation of atomic position cards |
08:46 | giannozz |
install/Make.macos
1.1 | Makefile for MAC OS-X with 'veclib' framework |
08:45 | giannozz |
flib/blas_mac.f
1.1 | Workaround for BLAS bug on Mac OS with 'veclib' framework |
2005-12-15 | |||
22:40 | giannozz |
CPV/read_pseudo.f90
1.45 | CP stops instead of crashing if a pseudopotential file is not found; the type of PP format is reported in a slightly less obscure way |
15:29 | giannozz |
Modules/.cvsignore
1.1 iotk/src/.cvsignore 1.1 | As suggested by Giovanni |
13:34 | moscac |
atomic/ascheqps.f90
1.10 | New way to perform Newton algorithm in ascheqps routine. It seams to to be more efficient in crytical cases. I've tried it on pseudo-gen examples and it works. Let me know if it creates problems in other cases. Adriano |
10:31 | giannozz |
atomic_doc/INPUT_LD1
1.25 atomic/ld1_readin.f90 1.30 | Allow noninteger valence charge for half core-hole PP generation |
2005-12-14 | |||
13:31 | giannozz |
atomic/gener_pseudo.f90
1.17 | Useless write of pseudowavefunctions removed |
09:40 | dalcorso |
atomic/run_test.f90
1.12 | Small bug fix in the guess of core radii. |
09:34 | giannozz |
Doc/INPUT_Gamma
1.4 Doc/refman.tex 1.7 Doc/users-guide.tex 1.31 | Misc documentation update |
08:20 | degironc |
atomic/ld1_setup.f90
1.20 | fixing a bug in OEP atomic calculation introduced on 2005-11-05 version |
2005-12-13 | |||
21:58 | sbraccia |
Modules/xml_io_base.f90
1.17 PW/pw_restart.f90 1.18 PW/read_file.f90 1.25 CPV/cp_restart.f90 1.42 | Some other bugs in the XML data-file fixed. C.S. |
17:58 | giannozz |
atomic/Makefile
1.31 atomic/el_config.f90 1.8 atomic/ld1_readin.f90 1.29 atomic/ld1_setup.f90 1.19 atomic/normalize.f90 1.5 atomic/occ_spin.f90 1.1 | More atomic code cleanup - el_config.f90 now contains all routines reading electronic configuration - occ_spin.f90 contains all routines that assign spin or j top states - more explicit message - issue warning but do not stop if generating an USPP with zero augmentation charge |
16:45 | fratesi |
PW/grid_paw_routines.f90
1.1.2.4 PW/grid_paw_variables.f90 1.1.2.5 PW/hinit0.f90 1.11.2.2 PW/upf_to_internal.f90 1.18.2.6 | <develop_PAW> calculation of core charge for PAW (RM&GF) |
16:38 | giannozz |
atomic/el_config.f90
1.7 atomic/ld1_readin.f90 1.28 atomic/ld1_setup.f90 1.18 atomic/ld1inc.f90 1.15 atomic/run_test.f90 1.11 | - it is possible to specify j=l-1/2 and j=l+1/2 states for relativistic calculations (rel=2) using "config" to pass the electronic configuratio - more checks on what is read in input - some cleanup |
14:45 | sbraccia |
CPV/cp_restart.f90
1.41 Modules/xml_io_base.f90 1.16 PW/punch.f90 1.25 PW/pw_restart.f90 1.17 PW/read_file.f90 1.24 PH/phonon.f90 1.33 | Various fixes to the xml data-file (thanks to A.Ferretti). C.S. |
13:55 | ballabio |
Doc/INPUT_CP
1.34 | [no log message] |
11:50 | cavazzon |
CPV/cplib.f90
1.109 CPV/cpr.f90 1.126 CPV/fromscra.f90 1.24 CPV/init.f90 1.21 CPV/init_run.f90 1.15 CPV/main.f90 1.29 CPV/move_electrons.f90 1.11 CPV/ortho.f90 1.11 CPV/ortho_base.f90 1.8 CPV/print_out.f90 1.33 CPV/restart_sub.f90 1.37 CPV/runcp.f90 1.20 CPV/rundiis.f90 1.18 CPV/runsd.f90 1.12 CPV/smcp.f90 1.46 Modules/electrons_base.f90 1.23 | - bug fix: vc-relax and ibrav=0+celldm(1)+CELL_PARAMETERS - logic behind variable fccc and ccc cleaned up and shared between fpmd and cp subroutines - rhoset, sigset, tauset cleaned-up and prepared for the merging of the ortho subs. |
09:33 | ballabio |
makedeps.sh
1.22 install/makedeps.sh 1.22 | [no log message] |
2005-12-12 | |||
08:11 | silviu |
Doc/INPUT_CP
1.33 | Added input variable to namelist SYSTEM: multiplicity. It is redundent in principle since the same information can be specified with nelup and neldw. However in systems containing many atoms of various kinds it can help reduce human errors. If unspecified, this parameter is ignored. [silviu] |
08:02 | silviu |
Modules/input_parameters.f90
1.92 Modules/electrons_base.f90 1.22 CPV/input.f90 1.104 | Added input variable to namelist SYSTEM: multiplicity. It is redundent in principle since the same information can be specified with nelup and neldw. However in systems containing many atoms of various kinds it can help reduce human errors. If unspecified, this parameter is ignored. [silviu] |
00:17 | silviu |
Doc/INPUT_CP
1.32 | Added an input variable to SYSTEM namelist: tot_charge. The same information could also be specified with a proper choise of nelec. The later option however is more sensitive to human errors, especially when working on large systems containing diverse elements (or when working in the middle of the night...) [silviu] |
00:11 | silviu |
CPV/input.f90
1.103 Modules/electrons_base.f90 1.21 Modules/input_parameters.f90 1.91 | Added an input variable to SYSTEM namelist: tot_charge. The same information could also be specified with a proper choise of nelec. The later option however is more sensitive to human errors, especially when working on large systems containing diverse elements (or when working in the middle of the night...) [silviu] |
2005-12-11 | |||
13:43 | silviu |
Modules/electrons_base.f90
1.20 | Added a check/error messege when occunpation='fixed', nelec is odd and nspin=1. [silviu] |
2005-12-09 | |||
16:01 | sbraccia |
PW/dynamics.f90
1.52 | Bug in the MD output (PW only): the time step was printed out in ps instead of fs. C.S. |
15:47 | degironc |
Modules/functionals.f90
1.19 | EXX: ex and vx initialized to zero when computing HF |
13:08 | degironc |
PW/electrons.f90
1.98 PW/exx.f90 1.17 PW/para.f90 1.20 PW/symrho.f90 1.7 | EXX minor cleanup and parallel implementation |
11:13 | cavazzon |
CPV/cg_sub.f90
1.23 CPV/cglib.f90 1.12 CPV/cplib.f90 1.108 CPV/cpr.f90 1.125 CPV/fromscra.f90 1.23 CPV/guess.f90 1.9 CPV/pseudo_base.f90 1.14 CPV/restart.f90 1.69 CPV/restart_sub.f90 1.36 CPV/runcg.f90 1.15 CPV/runcg_ion.f90 1.12 CPV/runcp.f90 1.19 CPV/rundiis.f90 1.17 CPV/smcp.f90 1.45 CPV/wave.f90 1.13 flib/simpsn.f90 1.7 | - bug fix: Lapack DSPEV was used even when ESSL were used - Same gram subroutine both for CP and FPMD subroutines - simpson_fpmd everywhere substituted with simpson_cp90 |
09:07 | giannozz |
CPV/init_run.f90
1.14 | No reason to allocate large arrays for variable-cell dynamics if it is not performed - beware: this will lead to core dumps if those arrays are used when unnecessary |
03:49 | sbraccia |
CPV/compute_fes_grads.f90
1.14 CPV/main_loops.f90 1.16 Modules/metadyn_base.f90 1.3 Modules/metadyn_io.f90 1.3 Modules/metadyn_vars.f90 1.2 PW/compute_fes_grads.f90 1.24 PW/pwscf.f90 1.37 | Fixed some bugs in the restarting procedure of meta-dynamics. C.S. |
2005-12-08 | |||
21:56 | umari |
CPV/cg_sub.f90
1.22 CPV/cglib.f90 1.11 CPV/input.f90 1.102 CPV/qmatrixd.f90 1.7 | Added support for nspin==2 in CG/+eDFT and berry's phase electric field
Fixed MKL support in eDFT P.U. |
14:28 | sbraccia |
PW/dynamics.f90
1.51 | Constant temperature MD was corrupted by my recent modifications. Fixed. C.S. |
2005-12-07 | |||
17:17 | sbraccia |
PW/pw_restart.f90
1.16 CPV/cp_restart.f90 1.40 | Small modifications. C.S. |
17:16 | sbraccia |
Modules/metadyn_base.f90
1.2 Modules/metadyn_io.f90 1.2 PW/compute_fes_grads.f90 1.23 CPV/compute_fes_grads.f90 1.13 | Fixed some bugs in the parallel I/O of meta-dynamics. C.S. |
07:56 | silviu |
examples/example32/reference/h2o.cp.out
1.2 examples/example32/reference/h2o.vib.analysis 1.2 | example 32 updated for new namelist in the input. [silviu] |
07:55 | silviu |
examples/example32/run_example
1.3 | example 32 updated for new namelist in the input. |
04:37 | sbraccia |
Modules/coarsegrained_vars.f90
1.15 | Extensive clean-up and reorganisation of meta-dynamics. The algorithm implemented is the one described in PRL 92, 17061 (2004) and, at present, only works at zero temperature. The restart files are now written in xml format and are saved ina sub-directory of the main "save" directory. C.S. |
04:22 | sbraccia |
examples/example28/run_example
1.2 examples/example28/reference/metadyn-cp.axsf 1.2 examples/example28/reference/metadyn-cp.metadyn 1.7 examples/example28/reference/metadyn-cp.out 1.8 examples/example28/reference/metadyn-pw.axsf 1.3 examples/example28/reference/metadyn-pw.metadyn 1.3 examples/example28/reference/metadyn-pw.out 1.5 | Extensive clean-up and reorganisation of meta-dynamics. The algorithm implemented is the one described in PRL 92, 17061 (2004) and, at present, only works at zero temperature. The restart files are now written in xml format and are saved ina sub-directory of the main "save" directory. C.S. |
04:18 | sbraccia |
Modules/metadyn_base.f90
1.1 Modules/metadyn_io.f90 1.1 Modules/metadyn_vars.f90 1.1 Modules/Makefile 1.65 PW/Makefile 1.113 CPV/Makefile 1.76 CPV/compute_fes_grads.f90 1.12 CPV/cpr.f90 1.124 CPV/cprstart.f90 1.35 CPV/input.f90 1.101 CPV/main_loops.f90 1.15 CPV/stop_run.f90 1.6 Doc/INPUT_CP 1.31 Doc/INPUT_PW 1.49 Modules/constraints_module.f90 1.29 Modules/input_parameters.f90 1.90 Modules/read_namelists.f90 1.99 PW/compute_fes_grads.f90 1.22 PW/dynamics.f90 1.50 PW/electrons.f90 1.97 PW/input.f90 1.157 PW/move_ions.f90 1.51 PW/punch.f90 1.24 PW/pwscf.f90 1.36 PW/stop_run.f90 1.5 | Extensive clean-up and reorganisation of meta-dynamics. The algorithm implemented is the one described in PRL 92, 17061 (2004) and, at present, only works at zero temperature. The restart files are now written in xml format and are saved ina sub-directory of the main "save" directory. C.S. |
2005-12-06 | |||
17:30 | giannozz |
CPV/crayfft.f90
1.9 | Updated for NEC-sx6 (Guido) |
14:55 | cavazzon |
CPV/input.f90
1.100 CPV/main.f90 1.28 CPV/potentials.f90 1.27 CPV/print_out.f90 1.32 CPV/runcp.f90 1.18 Modules/energies.f90 1.18 Modules/input_parameters.f90 1.89 Modules/read_namelists.f90 1.98 Modules/sic.f90 1.4 | - some updates about SIC for fpmd calculations contributed by F.Baletto |
09:34 | giannozz |
examples/example32/run_example
1.2 | Bad variable |
09:27 | giannozz |
examples/example30/reference/mgo.cp.cg.efield.out
1.2 examples/example30/reference/mgo.cp.cg.out 1.2 examples/example30/reference/mgo.cp.damp.efield.out 1.2 | Examples updated |
09:24 | giannozz |
examples/example28/reference/metadyn-cp.out
1.7 examples/example29/reference/si2.ensemble-dyn.out 1.2 | Examples updated |
09:20 | giannozz |
examples/example23/reference/h2o.efield.out
1.13 examples/example23/reference/h2o.wannier.out 1.12 examples/example27/reference/c4h6.cp.metaGGA.out 1.2 | Examples updated |
09:16 | giannozz |
examples/example19/reference/h2o-mol1.out
1.12 examples/example19/reference/h2o-mol2.out 1.13 examples/example19/reference/h2o-mol3.out 1.13 examples/example20/reference/nh3.out 1.12 examples/example21/reference/h2o-32.out 1.7 examples/example21/reference/h2o-64.out 1.6 | Examples updated |
09:13 | giannozz |
examples/example18/reference/sio2.cp.start.out
1.2 examples/example18/reference/sio2.vc-cp.out 1.3 examples/example18/reference/sio2.vc-cp.restart.out 1.3 | Examples updated |
09:05 | giannozz |
CPV/crayfft.f90
1.8 | Undefined variables were present - would have never compiled Should we keep this ancient cray stuff or remove it altogether??? |
2005-12-05 | |||
17:25 | fratesi |
PW/grid_paw_routines.f90
1.1.2.3 PW/grid_paw_variables.f90 1.1.2.4 | <develop_PAW> XC one-center energy and potential (GF) |
17:12 | dalcorso |
Modules/io_files.f90
1.29 | Longer filenames for PWCOND. |
16:07 | fratesi |
PW/grid_paw_routines.f90
1.1.2.2 PW/grid_paw_variables.f90 1.1.2.3 PW/setup.f90 1.66.2.1 PW/sum_band.f90 1.43.2.1 PW/upf_to_internal.f90 1.18.2.5 | <develop_PAW> evaluation of one-center hartree potentials and energies, plus minor changes (GF) |
08:51 | giannozz |
D3/d3_setup.f90
1.17 | oops...forgot this one in yesterday's commit |
2005-12-04 | |||
16:36 | giannozz |
Gamma/Makefile
1.108 Gamma/cg_setup.f90 1.23 Gamma/dmxc.f90 1.7 Gamma/phcg.f90 1.11 Modules/functionals.f90 1.18 PH/Makefile 1.107 PH/dmxc.f90 1.6 PH/dmxc_spin.f90 1.6 PH/phq_setup.f90 1.23 flib/functionals.f90 1.4 flib/lsda_functionals.f90 1.4 D3/Makefile 1.99 atomic/Makefile 1.30 atomic/c6_tfvw.f90 1.2 | calculation of derivatives of exchange-correlation functional moved to Modules/functionals.f90 and flib/functionals.f90 and lsda_functionals.f90 Duplicated routine dmxc.f90 removed. Atomic code does not depend any longer on PH/. |
2005-12-03 | |||
09:53 | giannozz |
Doc/users-guide.tex
1.30 | Documentation updated |
2005-12-02 | |||
17:10 | silviu |
Doc/INPUT_CPVIB
1.3 | updated documentation. [silviu] |
16:20 | giannozz |
iotk/include/iotk_auxmacros.h
1.2 iotk/include/iotk_auxmacros.spp 1.2 iotk/include/iotk_config.h 1.3 iotk/tools/auto_config 1.2 | Guido's changes for NEC SX6 |
16:16 | giannozz |
flib/latgen.f90
1.7 | Misspell |
16:13 | giannozz |
PW/input.f90
1.154.2.1 | ibrav=0 fixed in stable branch |
15:44 | giannozz |
pwtools/Makefile
1.56 | Guido's changes for NEC-SX6 |
14:51 | degironc |
PH/dynmatrix.f90
1.19 PP/average.f90 1.24 PP/chdens.f90 1.52 PP/dipole.f90 1.6 PP/voronoy.f90 1.18 PW/input.f90 1.156 flib/latgen.f90 1.6 pwtools/dynmat.f90 1.24 pwtools/matdyn.f90 1.30 pwtools/q2r.f90 1.24 | Fixed problem with ibrav=0 in the chain ph.x -> q2r.x -> matdyn.x
If ibrav=0 ph.x write also at(3,3) and symm_type and so do q2.x and matdyn.x
It could actually be simpler to always write/read at(3,3) and symm_type and
forget about ibrav and celldm ... latgen modified so that it deals properly with ibrav=0 case. |
14:50 | giannozz |
install/Make.sxcross
1.17 | Guido's changes for NEC SX6 |
14:01 | fratesi |
PW/grid_paw_variables.f90
1.1.2.2 | <develop_PAW> variables added for local potential and spheropole (GF) |
10:50 | giannozz |
PW/dynamics.f90
1.49 | remove_constr_force => remove_constraint_force |
2005-12-01 | |||
23:48 | sbraccia |
CPV/print_out.f90
1.31 | Small fix in the output format. C.S. |
17:25 | giannozz |
CPV/cplib.f90
1.107 CPV/cprsub.f90 1.72 CPV/modules.f90 1.51 CPV/pseudo_base.f90 1.13 CPV/pseudopot.f90 1.26 CPV/qqberry.f90 1.11 CPV/read_pseudo.f90 1.44 | Cleanup of the Ultrasoft PP: variable "cmesh", used only for PP in the archaic USPP format with Herman-Skilman grid, removed. The integration is now performed used the same logic (but not yet the same routine) of the other cases. |
16:54 | giannozz |
Doc/refman.tex
1.6 Doc/users-guide.tex 1.29 | - users' guide: added warning by Kostya about electronic Nose' thermostats - reference manual: added section on how to contribute |
15:53 | sbraccia |
PW/dynamics.f90
1.48 | Minor improvements to the preconditioned quick-min relaxation scheme. C.S. |
11:09 | degironc |
PW/addusdens.f90
1.21 PW/newd.f90 1.27 PW/realus.f90 1.2 | realus now compile in parallel |
2005-11-30 | |||
17:35 | degironc |
atomic_doc/vdw-in-tfvw/test.job
1.2 atomic_doc/vdw-in-tfvw/reference/compare.dat 1.2 | misprint corrected in test.job |
15:49 | degironc |
D3/Makefile
1.98 Gamma/Makefile 1.107 Modules/input_parameters.f90 1.88 PH/Makefile 1.106 PP/Makefile 1.126 PW/Makefile 1.112 PW/addusdens.f90 1.20 PW/hinit0.f90 1.12 PW/input.f90 1.155 PW/newd.f90 1.26 PW/realus.f90 1.1 PWCOND/Makefile 1.71 | PWscf: defining variable tqr=.true. in system namelist, Augmentations
charges are computed in real space only in spheres around the atoms and
these patches are added to rho on the dense fft grid. Affected routines: addusdens and newd. Should scale linearly with system size, as opposed to the quadratic scaling of the G-space implentation. Experimental version: - no forces nor stress yet. - parallel version to be tested - not to mention phonon and the other codes ... DISCLAIMER There are accuracy issues to be understood better, we may need properly modifies pseudopotentials in order to avoid (or reduce) errors when ecutrho is still insufficient to describe all Fourier components of the augmentation charge. In this case (that is nearly always) also the usal G-space has errors (negative charges for molecules and surfaces, for instance) but they are usually small and we are used to live with them. Some experience is needed to understand the relevance of the error related to R-space augmentation charges. CP has R-space augmentation with small-boxes. They also produce some different, usually small, errors. I think (I may be wrong) this is the origin of the fact that sometime PWscf and CP total energies are not exactly the same. SdG and Antonio Suriano |
11:02 | ballabio |
README.configure
1.9 README.install 1.21 Doc/users-guide.tex 1.28 | documentation updated [Gerardo] |
11:02 | ballabio |
configure
1.109 configure.ac 1.91 install/configure 1.109 install/configure.ac 1.91 | small fix [Gerardo] |
2005-11-29 | |||
18:15 | ballabio |
configure
1.108 configure.ac 1.90 install/configure 1.108 install/configure.ac 1.90 | split architectures: linux32 --> ia32 linux64 --> ia64, amd64 check for acml on amd64 [Gerardo] |
2005-11-26 | |||
00:10 | silviu |
examples/example32/README
1.1 examples/example32/run_example 1.1 examples/example32/reference/h2o.cp.out 1.1 examples/example32/reference/h2o.vib.analysis 1.1 | added example 32 for cpvib.x [silviu] |
00:05 | silviu |
examples/README
1.19 | adding example 32 for using cpvib.x [silviu] |
2005-11-25 | |||
09:07 | cavazzon |
CPV/cpr.f90
1.123 CPV/fromscra.f90 1.22 CPV/init_run.f90 1.13 CPV/ions.f90 1.22 CPV/print_out.f90 1.30 Modules/ions_base.f90 1.38 | - bug fix, the center of mass cdmi was defined first in real variables and then in scaled variable. Now the scaled center of mass is stored in variable "cdms". This patch affect only the standard output. |
2005-11-24 | |||
23:59 | silviu |
Doc/INPUT_CPVIB
1.2 | improved documentation. [silviu] |
21:32 | silviu |
Makefile
1.108 | update global Makefile for cpvib.x [silviu] |
21:19 | silviu |
Doc/INPUT_CPVIB
1.1 | Documentation for cpvib.x [silviu] |
21:17 | silviu |
makedeps.sh
1.21 install/makedeps.sh 1.21 | A new code (cpvib.x) for calculating normal modes, Born charge tensors and infrared cross-section for isolated molecules/cluster in vacuum. It uses the CP as an underlying DFT engine, and a the frozen-phonon approach for calculating the energy Hessian. [silviu] |
16:55 | degironc |
Doc/CREDITS
1.14 Doc/users-guide.tex 1.27 | credits updated |
16:11 | degironc |
atomic/Makefile
1.29 atomic/all_electron.f90 1.7 atomic/c6_tfvw.f90 1.1 atomic/ld1_readin.f90 1.27 atomic/ld1inc.f90 1.14 atomic_doc/INPUT_LD1 1.24 atomic_doc/vdw-in-tfvw/AAREADME 1.1 atomic_doc/vdw-in-tfvw/ar.sla-gl.in 1.1 atomic_doc/vdw-in-tfvw/ar.sla-noc.in 1.1 atomic_doc/vdw-in-tfvw/ar.sla-pz.in 1.1 atomic_doc/vdw-in-tfvw/kr.sla-gl.in 1.1 atomic_doc/vdw-in-tfvw/kr.sla-noc.in 1.1 atomic_doc/vdw-in-tfvw/kr.sla-pz.in 1.1 atomic_doc/vdw-in-tfvw/ne.sla-gl.in 1.1 atomic_doc/vdw-in-tfvw/ne.sla-noc.in 1.1 atomic_doc/vdw-in-tfvw/ne.sla-pz.in 1.1 atomic_doc/vdw-in-tfvw/test.job 1.1 atomic_doc/vdw-in-tfvw/reference/ar.sla-gl.freq-pol.dat 1.1 atomic_doc/vdw-in-tfvw/reference/ar.sla-gl.out 1.1 atomic_doc/vdw-in-tfvw/reference/ar.sla-noc.freq-pol.dat 1.1 atomic_doc/vdw-in-tfvw/reference/ar.sla-noc.out 1.1 atomic_doc/vdw-in-tfvw/reference/ar.sla-pz.freq-pol.dat 1.1 atomic_doc/vdw-in-tfvw/reference/ar.sla-pz.out 1.1 atomic_doc/vdw-in-tfvw/reference/compare.dat 1.1 atomic_doc/vdw-in-tfvw/reference/kr.sla-gl.freq-pol.dat 1.1 atomic_doc/vdw-in-tfvw/reference/kr.sla-gl.out 1.1 atomic_doc/vdw-in-tfvw/reference/kr.sla-noc.freq-pol.dat 1.1 atomic_doc/vdw-in-tfvw/reference/kr.sla-noc.out 1.1 atomic_doc/vdw-in-tfvw/reference/kr.sla-pz.freq-pol.dat 1.1 atomic_doc/vdw-in-tfvw/reference/kr.sla-pz.out 1.1 atomic_doc/vdw-in-tfvw/reference/ne.sla-gl.freq-pol.dat 1.1 atomic_doc/vdw-in-tfvw/reference/ne.sla-gl.out 1.1 atomic_doc/vdw-in-tfvw/reference/ne.sla-noc.freq-pol.dat 1.1 atomic_doc/vdw-in-tfvw/reference/ne.sla-noc.out 1.1 atomic_doc/vdw-in-tfvw/reference/ne.sla-pz.freq-pol.dat 1.1 atomic_doc/vdw-in-tfvw/reference/ne.sla-pz.out 1.1 | Calculation of the frequency dependent atomic polarizability and van der Waals C6 coefficients using Thomas-Fermi + vonWeizsaeker approximation for the kinetic energy functional is implemented in atomic code. A directory with some examples is added in atomic_doc Contributed by Huy-Viet Nguyen (SISSA). |
2005-11-23 | |||
22:40 | kkudin |
Modules/ions_nose.f90
1.6 | Make NH thermostat initialization more consistent when the NH thermostat is NOT used Kostya |
16:30 | giannozz |
Modules/ions_nose.f90
1.5 | variable changed from intent(out) to intent(inout) |
16:14 | silviu |
CPV/fromscra.f90
1.21 | change variable ht type in subroutine from_scratch_fpmd to intend(INOUT). [silviu] |
16:10 | silviu |
CPV/cpr.f90
1.122 | upper and lower temperature bounds for velocity rescaling were not properly defined. [silviu] |
13:36 | giannozz |
CPV/Makefile
1.75 CPV/dipol_matrix.f90 1.6 | Unused file removed |
2005-11-22 | |||
16:41 | silviu |
CPV/restart_sub.f90
1.35 | bug fix, wave finction velocity was not set to zero when 'tzeroe' flag is on. |
13:33 | giannozz |
atomic/write_cpmd.f90
1.4 | alfa_core was not initialized |
08:09 | giannozz |
CPV/restart_sub.f90
1.34 | "na" was declared twice |
08:07 | giannozz |
PW/gradcorr.f90
1.22 | vtxc, etxc variables are intent(inout) |
08:05 | giannozz |
Modules/autopilot.f90
1.4 | uninitialised variable nrules replaced by n_rules : ---------------------------------------------------------------------- |
2005-11-21 | |||
23:41 | silviu |
CPV/cplib.f90
1.106 | Subroutine poles uses now the minimum-image convention when calculating the dipole moment. That way one don't have to worry about placing the molecule/cluster in the center of the cell. [silviu] |
18:10 | fratesi |
PW/Makefile
1.109.2.1 PW/grid_paw_routines.f90 1.1.2.1 PW/grid_paw_variables.f90 1.1.2.1 PW/hinit0.f90 1.11.2.1 PW/init_run.f90 1.15.2.1 PW/readin.f90 1.16.2.3 PW/upf_to_internal.f90 1.18.2.4 | <develop_PAW> introduced modules for PAW calculation on regular grid, under development (GF) |
17:28 | giannozz |
CPV/cg_sub.f90
1.21 CPV/cp_restart.f90 1.39 CPV/input.f90 1.99 CPV/nl_base.f90 1.8 CPV/phasefactor.f90 1.10 CPV/restart.f90 1.68 CPV/wannier.f90 1.23 CPV/wf.f90 1.26 PW/restart.f90 1.54 | First batch of alpha compilation problems |
2005-11-20 | |||
21:44 | silviu |
CPV/cplib.f90
1.105 | Modified subroutine 'poles' to calculate also the ionic contribution to the dipole moment + cleanup. [silviu] |
21:17 | silviu |
Modules/constants.f90
1.17 | Adding conversion for dipole moment from AU to Debye. [silviu] |
2005-11-19 | |||
21:29 | silviu |
CPV/dipol_matrix.f90
1.5 | Comments were translated from Italian to English. [silviu] |
2005-11-18 | |||
16:25 | giannozz |
release.sh
1.20 | Final (?) release script |
16:18 | silviu |
make.sys.in
1.24 install/make.sys.in 1.24 | Added search path for modules in directory CPV. [silviu] |
14:28 | giannozz |
CPV/cplib.f90
1.104 | No reason to keep vofrho_wf (no longer used) Subroutine "poles" (also not used) kept for now - might be useful later |
14:02 | giannozz |
PP/sumpdos.f90
1.2 | Bug fix for spin-polarized case (Andrea Ferretti) |
07:59 | kokalj |
GUI/PWgui/doc/pwdocs/Makefile
1.6 | updating the Makefile: the LaTeX-->HTML process was not perfect: the pwscf image was missing, and latex2html makes several annoying "mathend000#" markers in the html text. Using "sed" to get rid of these. |
07:14 | kokalj |
GUI/PWgui/BUGS
1.5 GUI/PWgui/INSTALL 1.7 GUI/PWgui/NEWS 1.6 | updating a bit the info |
07:00 | kokalj |
GUI/PWgui/modules/pw/pw-event.tcl
1.9 | the fe_step() dimension (for metadynamics) has not been linked with the auxil-variable n_fe_step |
2005-11-17 | |||
08:46 | giannozz |
release.sh
1.19 | Yet another small fix to the packaging script |
08:26 | giannozz |
PP/Makefile
1.125 PP/pw2gw.f90 1.1 Doc/users-guide.tex 1.26 release.sh 1.18 | Final small changes |
2005-11-16 | |||
23:08 | silviu |
CPV/cplib.f90
1.103 | Updating the interface of subroutine 'poles' to return also the dipole vector. [silviu] |
2005-11-15 | |||
16:52 | dalcorso |
PW/cubicsym.f90
1.8 | The names of two symmetry operations were wrong. (Contributed by R. Mazzarello) |
08:56 | kokalj |
GUI/Guib/src/tclIndex
1.8 | [no log message] |
08:55 | kokalj |
GUI/Guib/src/keywidgets.itcl
1.3 GUI/Guib/src/widgets.itcl 1.3 | adding guib's scale widget |
08:55 | kokalj |
GUI/Guib/src/validate.itcl
1.4 | improving some validators |
08:42 | kokalj |
GUI/PWgui/modules/pw/pw-event.tcl
1.8 GUI/PWgui/modules/pw/pw.tcl 1.14 | updating CONSTRAINS card |
2005-11-14 | |||
16:49 | giannozz |
release.sh
1.17 | More tweaking of the packaging script |
15:55 | giannozz |
examples/example28/reference/metadyn-cp.metadyn
1.6 examples/example28/reference/metadyn-cp.out 1.6 | Example 28 was what was intended to |
15:41 | giannozz |
Modules/coarsegrained_vars.f90
1.14 | g95 doesn't like format "L" |
15:39 | giannozz |
release.sh
1.16 | Missing file added |
11:22 | giannozz |
pwtools/matdyn.f90
1.29 | Yet anoher bad call to sgama |
09:37 | giannozz |
Doc/nomefile.upf
1.1 | [no log message] |
08:50 | giannozz |
PW/sgama.f90
1.12 | Comment |
08:50 | giannozz |
README
1.23 TODO 1.63 release.sh 1.15 | Minor updates |
08:48 | giannozz |
PH/star_q.f90
1.14 | Initialize t_rev to zero, just in case |
2005-11-13 | |||
22:17 | silviu |
CPV/input.f90
1.98 | Breaking long code lines to shorter ones (i.e. adding '&'), g95 doesn't like very long lines. [silviu] |
2005-11-12 | |||
09:21 | giannozz |
examples/example28/reference/metadyn-cp.metadyn
1.5 examples/example28/reference/metadyn-cp.out 1.5 | Example 28 updated (again) - please check |
09:18 | giannozz |
examples/example23/reference/h2o.efield.out
1.12 | Example 23 updated (again) - please check |
09:17 | giannozz |
examples/example18/reference/sio2.vc-cp.out
1.2 examples/example18/reference/sio2.vc-cp.restart.out 1.2 | example 18 updated (again) - please check |
2005-11-11 | |||
17:31 | umari |
CPV/input.f90
1.97 | Added flag to stop calculation if (in cp.x) ensemble DFT and NOT conjugate gradient berry phase electric field and nspin==2 conjugate gradient and nspin==2 P.U. |
16:25 | sbraccia |
Modules/xml_io_base.f90
1.15 | Yet another modification to the history subdir (provided by Yonas Abraham). It does not affect the otuput unless the code is compiled with -D__VERBOSE_SEAVE. C.S. |
16:11 | giannozz |
CPV/cg_sub.f90
1.20 CPV/cprsub.f90 1.71 CPV/efermi.f90 1.6 | References updated, some cleanup of unused routines |
10:57 | degironc |
PW/pwcom.f90
1.90 | in order to compile recent change for t_rev |
09:01 | giannozz |
PW/pwcom.f90
1.89 | Set to zero new variable t_rev for symmetry with noncolinear magnetization Since it is used and initialised only by pw.x, setting it to zero prevents potential problems with all other codes. |
08:22 | giannozz |
PH/star_q.f90
1.13 | Incorrect call to 'sgama' after last changes When you change the calling sequence of a routine, please change it in all places where it is called! |
08:11 | giannozz |
examples/example22/reference/bands.pt.im
1.3 examples/example22/reference/pt.cond.out 1.6 examples/example22/reference/pt.nscf.out 1.12 examples/example22/reference/pt.scf.out 1.12 examples/example22/reference/pt.tet.out 1.7 | Example for spin-orbit updated (almost no difference) |
08:10 | giannozz |
examples/example13/reference/cu.band.out
1.12 examples/example13/reference/cu.cg.out 1.12 examples/example13/reference/cu.scf.out 1.11 examples/example13/reference/fe.angl.out 1.12 examples/example13/reference/fe.band.out 1.12 examples/example13/reference/fe.pen.out 1.13 examples/example13/reference/fe.scf.out 1.12 examples/example13/reference/fe.total.out 1.9 examples/example13/reference/ni.band.out 1.12 examples/example13/reference/ni.scf.out 1.12 examples/example13/reference/o2.relax.out 1.13 | Example for noncolinear case updated to reflect new output Same results but less k-points |
00:21 | kkudin |
CPV/move_electrons.f90
1.10 CPV/restart_sub.f90 1.33 | Added a branch to the code to make sure that "lambdam" used in CP is initialized to something sane in code paths not using "interpolate_lambda" Kostya |
2005-11-10 | |||
15:09 | kokalj |
GUI/PWgui/modules/pw/pw-event.tcl
1.7 GUI/PWgui/modules/pw/pw-help.tcl 1.13 GUI/PWgui/modules/pw/pw.tcl 1.13 | updating the PWgui's PW module to refelct new input. In particular: - the noncolinear and constrained/fixed magnetization staff has been added (please check) - the support for 'metadyn' type calculation has been added (please check) Not yet DONE: the gui cannot handle (yet) the new form of CONSTRANITS card. |
11:35 | giannozz |
examples/example01/reference/al.band.cg.out
1.11 examples/example01/reference/al.band.david.out 1.12 examples/example01/reference/al.scf.cg.out 1.10 examples/example01/reference/al.scf.david.out 1.10 examples/example01/reference/cu.band.cg.out 1.11 examples/example01/reference/cu.band.david.out 1.12 examples/example01/reference/cu.scf.cg.out 1.9 examples/example01/reference/cu.scf.david.out 1.10 examples/example01/reference/ni.band.cg.out 1.11 examples/example01/reference/ni.band.david.out 1.12 examples/example01/reference/ni.scf.cg.out 1.9 examples/example01/reference/ni.scf.david.out 1.10 examples/example01/reference/si.band.cg.out 1.11 examples/example01/reference/si.band.david.out 1.12 examples/example01/reference/si.scf.cg.out 1.10 examples/example01/reference/si.scf.david.out 1.10 examples/example02/reference/c.phG.out 1.8 examples/example02/reference/c.scf.out 1.10 examples/example02/reference/ni.nscf.out 1.10 examples/example02/reference/ni.phX.out 1.8 examples/example02/reference/ni.scf.out 1.10 examples/example02/reference/si.nscfX.out 1.10 examples/example02/reference/si.nscfXsingle.out 1.10 examples/example02/reference/si.phG.out 1.8 examples/example02/reference/si.phX.out 1.8 examples/example02/reference/si.phXsingle.out 1.8 examples/example02/reference/si.scf.out 1.10 examples/example03/reference/al001.mm.out 1.14 examples/example03/reference/al001.rx.out 1.12 examples/example03/reference/co.rx.out 1.11 examples/example04/reference/si.md2.out 1.11 examples/example04/reference/si.md2_G3X.out 1.11 examples/example04/reference/si.md8.out 1.11 examples/example05/reference/si.band.out 1.10 examples/example05/reference/si.pp_rho.out 1.9 examples/example05/reference/si.scf.out 1.10 examples/example06/reference/alas.freq 1.8 examples/example06/reference/alas.ph.out 1.9 examples/example06/reference/alas.phdos 1.8 examples/example06/reference/alas.scf.out 1.11 examples/example06/reference/matdyn.modes 1.8 examples/example07/reference/al.elph.out 1.8 examples/example07/reference/al.nscf.out 1.10 examples/example07/reference/al.nscf2.out 1.10 examples/example07/reference/al.ph.out 1.7 examples/example07/reference/al.scf.out 1.10 examples/example08/reference/ni.dos.out 1.10 examples/example08/reference/ni.fs.bxsf 1.1 examples/example08/reference/ni.pdos.out 1.8 examples/example08/reference/ni.scf.out 1.10 examples/example09/reference/dynmat.out 1.1 examples/example09/reference/sih4.nm.out 1.7 examples/example09/reference/sih4.scf.out 1.9 examples/example10/reference/BP.out 1.10 examples/example10/reference/chg.out 1.10 examples/example11/reference/O.out 1.11 examples/example11/reference/O_gamma.out 1.8 examples/example11/reference/al.out 1.10 examples/example12/reference/AlwireAl.cond.out 1.6 examples/example12/reference/AlwireH.cond.out 1.8 examples/example12/reference/AlwireH.scf.out 1.10 examples/example12/reference/al.cond.out 1.7 examples/example12/reference/al.scf.out 1.10 examples/example12/reference/alwire.cond.out 1.7 examples/example12/reference/alwire.scf.out 1.10 examples/example12/reference/alwire1.scf.out 1.6 examples/example12/reference/bands.al.co 1.7 examples/example12/reference/bands.al.im 1.7 examples/example12/reference/bands.alwire.im 1.7 examples/example12/reference/bands.ni_down.im 1.7 examples/example12/reference/ni.cond.out 1.7 examples/example12/reference/ni.scf.out 1.10 examples/example14/reference/si.anh_G 1.8 examples/example14/reference/si.anh_X 1.8 examples/example14/reference/si.d3G.out 1.8 examples/example14/reference/si.d3X.out 1.8 examples/example14/reference/si.nscf.out 1.9 examples/example14/reference/si.phG.out 1.7 examples/example14/reference/si.phX.out 1.7 examples/example14/reference/si.scf.out 1.9 examples/example15/reference/alas.dynG 1.5 examples/example15/reference/alas.ph.out 1.3 examples/example15/reference/alas.scf.out 1.10 examples/example16/reference/AlAs110.pp_stm+.out 1.8 examples/example16/reference/AlAs110.pp_stm-.out 1.8 examples/example16/reference/AlAs110re.nonscf.out 1.10 examples/example16/reference/AlAs110re.scf.out 1.11 examples/example17/reference/H2+H.axsf 1.10 examples/example17/reference/H2+H.dat 1.11 examples/example17/reference/H2+H.int 1.10 examples/example17/reference/H2+H.out 1.13 examples/example17/reference/H2+H.path 1.9 examples/example17/reference/H2+H.xyz 1.10 examples/example17/reference/asymmetric_H2+H.axsf 1.10 examples/example17/reference/asymmetric_H2+H.dat 1.10 examples/example17/reference/asymmetric_H2+H.int 1.10 examples/example17/reference/asymmetric_H2+H.out 1.13 examples/example17/reference/asymmetric_H2+H.path 1.9 examples/example17/reference/asymmetric_H2+H.xyz 1.10 examples/example17/reference/symmetric_H2+H.axsf 1.9 examples/example17/reference/symmetric_H2+H.dat 1.10 examples/example17/reference/symmetric_H2+H.int 1.9 examples/example17/reference/symmetric_H2+H.out 1.13 examples/example17/reference/symmetric_H2+H.path 1.9 examples/example17/reference/symmetric_H2+H.xyz 1.9 examples/example18/run_example 1.3 examples/example18/reference/new1.out 1.10 examples/example18/reference/new2.out 1.9 examples/example18/reference/new3.out 1.10 examples/example18/reference/new4.out 1.10 examples/example18/reference/sio2.cp.restart.out 1.1 examples/example18/reference/sio2.cp.start.out 1.1 examples/example18/reference/sio2.vc-cp.out 1.1 examples/example18/reference/sio2.vc-cp.restart.out 1.1 examples/example19/reference/h2o-mol1.out 1.11 examples/example19/reference/h2o-mol2.out 1.12 examples/example19/reference/h2o-mol3.out 1.12 examples/example20/reference/nh3.out 1.11 examples/example21/reference/h2o-32.out 1.6 examples/example21/reference/h2o-64.out 1.5 examples/example23/reference/h2o.efield.out 1.11 examples/example23/reference/h2o.wannier.out 1.11 examples/example24/reference/quartz.efg.out 1.5 examples/example24/reference/quartz.scf.out 1.8 examples/example25/reference/feo_LDA.out 1.9 examples/example25/reference/feo_LDA_again.out 1.9 examples/example25/reference/feo_standard.out 1.9 examples/example25/reference/feo_user_ns.out 1.9 examples/example25/reference/feo_wannier.out 1.9 examples/example25/reference/pmw.out 1.7 examples/example26/reference/smd1.out 1.5 examples/example26/reference/smd2.out 1.5 examples/example26/reference/smd3.out 1.5 examples/example26/reference/smd4.out 1.5 examples/example26/reference/smd5.out 1.5 examples/example26/reference/smd6.out 1.5 examples/example26/reference/smd7.out 1.5 examples/example27/run_example 1.2 examples/example27/reference/c4h6.cp.metaGGA.out 1.1 examples/example27/reference/new1.out 1.7 examples/example28/reference/metadyn-cp.metadyn 1.4 examples/example28/reference/metadyn-cp.out 1.4 examples/example28/reference/metadyn-pw.out 1.4 examples/example29/run_example 1.3 examples/example29/reference/new1.out 1.4 examples/example29/reference/si2.ensemble-dyn.out 1.1 examples/example30/run_example 1.3 examples/example30/reference/mgo.cp.cg.efield.out 1.1 examples/example30/reference/mgo.cp.cg.out 1.1 examples/example30/reference/mgo.cp.damp.efield.out 1.1 examples/example30/reference/new1.out 1.4 examples/example30/reference/new2.out 1.4 examples/example30/reference/new3.out 1.4 examples/example31/run_example 1.2 examples/example31/reference/new1.out 1.2 examples/example31/reference/new2.out 1.2 examples/example31/reference/new3.out 1.2 examples/example31/reference/si.scf.efield.out 1.1 examples/example31/reference/si.scf.efield2.out 1.1 examples/example31/reference/si.scf.out 1.1 | All examples, excepted examples 13 and 22 that might be affected by the last pacth, updated - some output names changed to more explicit ones |
10:16 | dalcorso |
pwtools/Makefile
1.55 | To compile previous commit. |
09:09 | smogunov |
PW/kpoint_grid.f90
1.11 PW/pwcom.f90 1.88 PW/setup.f90 1.69 PW/sgam_at_mag.f90 1.5 PW/sgama.f90 1.11 PW/summary.f90 1.37 PW/symrho_mag.f90 1.5 | Time reversal symmetry is also exploited in noncollinear spin case (A. Smogunov) |
2005-11-09 | |||
17:57 | cavazzon |
CPV/print_out.f90
1.29 CPV/restart.f90 1.67 Modules/ions_base.f90 1.37 | - few more useful print out for CP/FPMD partial temperatures and mean square displacement |
17:13 | umari |
examples/example30/reference/new1.out
1.3 examples/example30/reference/new2.out 1.3 examples/example30/reference/new3.out 1.3 | New output files for example30 P.U. |
17:11 | umari |
examples/example30/README
1.2 examples/example30/run_example 1.2 | Modified example30 for faster running P.U. |
17:10 | giannozz |
Doc/README
1.11 Doc/restart 1.1 Doc/users-guide.tex 1.25 | Documentation updated |
17:06 | giannozz |
PP/Makefile
1.124 PP/chdens.f90 1.51 PP/sumpdos.f90 1.1 | Minor change + auxilary code ot sum PDOS by Andrea Ferretti |
16:33 | cavazzon |
CPV/input.f90
1.96 CPV/runcp.f90 1.17 Modules/electrons_base.f90 1.19 | - check added on SIC staff with CP - FPMD error message fixed for SIC with nupdwn(1) = 1 and nupdwn(2) = 0 |
04:15 | sbraccia |
Modules/xml_io_base.f90
1.14 | The history subdirectory (in the main save directory) is created and the data-file.xml files saved only if the code is compiled with the preprocessor flag -D__VERBOSE_SAVE (they are not saved by default). In the future I'll look for a better solution. C.S. |
2005-11-08 | |||
23:40 | kkudin |
CPV/cpr.f90
1.121 | Moved smooth restart CG->CP code to a slightly different location in order to take into account the very last step as well. Kostya |
20:06 | giannozz |
CPV/input.f90
1.95 | bad output message caused a crash when issued |
19:23 | sbraccia |
Modules/io_files.f90
1.28 | oops ... (I forgot this file in the previous commit). C.S. |
17:54 | kkudin |
CPV/Makefile
1.74 atomic/Makefile 1.28 upftools/Makefile 1.22 | Added missing stuff when linking on IBM with XLF Kostya |
17:37 | dalcorso |
PW/sum_band.f90
1.44 | Bug fix. |
16:48 | sbraccia |
CPV/cp_restart.f90
1.38 CPV/cpr.f90 1.120 Modules/xml_io_base.f90 1.13 PW/pw_restart.f90 1.15 | Fixed a bug in cpr (the eigenvalues were not always computed when the restart file was saved). In the history sub-directory the data-files are now saved as: data-file.${iteration-number}.xml C.S. |
10:04 | giannozz |
CPV/cp_fpmd.f90
1.26 CPV/cprsub.f90 1.70 CPV/modules.f90 1.50 CPV/pseudopot.f90 1.25 CPV/qqberry.f90 1.10 CPV/read_pseudo.f90 1.43 | The "qrl" array - used for compatibility with old Vanderbilt format - takes 200Mb with default parameters! Reduced to almost half by using the symmetry wrt index exchange. |
01:13 | umari |
examples/example29/reference/new1.out
1.3 | Faster example 29 P.U. |
01:13 | umari |
examples/example29/run_example
1.2 | Faster example 29 P.U. |
01:12 | umari |
CPV/cpr.f90
1.119 | Uncommented lines for smooth restart CG to CP P..U. |
00:03 | cavazzon |
CPV/cpr.f90
1.118 CPV/eigs0.f90 1.6 CPV/eigsp.f90 1.6 CPV/electrons.f90 1.14 CPV/print_out.f90 1.28 CPV/smcp.f90 1.44 Doc/INPUT_CP 1.30 Modules/electrons_base.f90 1.18 Modules/energies.f90 1.17 | - CP/FPMD print out routines merged, now physical quantities are displayed with the same layout |
2005-11-07 | |||
19:35 | sbraccia |
CPV/cp_restart.f90
1.37 Modules/xml_io_base.f90 1.12 PW/pw_restart.f90 1.14 | filenames modified so that all the files inside the "save" directory have standard names that do not depend on the prefix. C.S. |
18:56 | sbraccia |
CPV/cp_restart.f90
1.36 CPV/restart_sub.f90 1.32 Modules/check_stop.f90 1.10 | Some cleanup: the info message about reading/writing the restart file now indicates the restart directory (the only file users are aware of) and not the xml descriptor. C.S. |
17:31 | cavazzon |
CPV/cp_restart.f90
1.35 CPV/restart.f90 1.66 CPV/restart_sub.f90 1.31 | - writing and reading restart file is now notified on standard output |
16:49 | cavazzon |
CPV/ions_positions.f90
1.5 CPV/phasefactor.f90 1.9 | - Bug fix, ionic steepest descent was not working |
16:46 | cavazzon |
Modules/read_namelists.f90
1.97 | - default values for nr1b nr2b nr3b set equal to 3, this is required by the routine phfacs . now the code should not complain when this values are not specified in the input. A way to warn users to use sensible values for US pseudo is still missing. |
11:11 | dalcorso |
Doc/INPUT_BANDS
1.1 | Documentation of bands.x . |
11:07 | dalcorso |
PP/Makefile
1.123 PP/bands.f90 1.32 PP/compute_sigma_avg.f90 1.1 PW/allocate_nlpot.f90 1.30 PW/init_us_1.f90 1.32 | Bands.x calculates the expectation value of the spin operator on each spinor wave-function. (A. Smogunov and ADC) |
2005-11-06 | |||
20:57 | cavazzon |
CPV/para.f90
1.41 | charge density now is read through xml base method |
20:55 | cavazzon |
Modules/xml_io_base.f90
1.11 | added a method to read charge density |
20:30 | sbraccia |
CPV/cp_restart.f90
1.34 Modules/io_files.f90 1.27 Modules/xml_io_base.f90 1.10 PW/pw_restart.f90 1.13 | Clean-up of the xml stuff: the restart directory is now "prefix"_"ndw".save (previously RESTART"ndw") and the xml data-file is data-file.xml (previously restart.xml). The restart dir now contains a history sub-dir that contains a copy of the previous files data-file.xml (to facilitate post-processing). Examples' references do not need to be regenerated. C.S. |
2005-11-04 | |||
17:22 | giannozz |
Doc/users-guide.tex
1.24 | Manual updated |
17:22 | giannozz |
atomic/compute_phi.f90
1.13 | Do not print unnecessary warning |
17:20 | giannozz |
pwtools/matdyn.f90
1.28 | More explicit error message |
11:47 | degironc |
CPV/cplib.f90
1.102 CPV/exch_corr.f90 1.23 CPV/init_run.f90 1.12 CPV/mainvar.f90 1.11 CPV/modules.f90 1.49 CPV/potentials.f90 1.26 CPV/read_pseudo.f90 1.42 Gamma/a_h.f90 1.16 Gamma/cg_setup.f90 1.22 Gamma/cg_setupdgc.f90 1.8 Modules/functionals.f90 1.17 PH/addnlcc.f90 1.12 PH/addnlcc_zstar_eu_us.f90 1.9 PH/dv_of_drho.f90 1.10 PH/setup_dgc.f90 1.9 PW/divide_et_impera.f90 1.15 PW/electrons.f90 1.96 PW/exx.f90 1.16 PW/gradcorr.f90 1.21 PW/h_psi.f90 1.22 PW/input.f90 1.154 PW/read_ncpp.f90 1.22 PW/readvan.f90 1.21 PW/set_kup_and_kdw.f90 1.8 PW/setup.f90 1.68 PW/stres_gradcorr.f90 1.10 PW/upf_to_internal.f90 1.20 PW/v_of_rho.f90 1.25 atomic/atomic_paw.f90 1.7 atomic/elsd.f90 1.10 atomic/elsdps.f90 1.11 atomic/ld1_setup.f90 1.17 atomic/new_potential.f90 1.8 atomic/sic_correction.f90 1.8 flib/more_functionals.f90 1.12 | More small changes to funct module, some clean up of the EXX part. stefano |
2005-11-03 | |||
16:12 | fratesi |
atomic/atomic_paw.f90
1.5.2.5 atomic/descreening.f90 1.8.2.1 atomic/gener_pseudo.f90 1.16.2.5 atomic/ld1_readin.f90 1.25.2.5 atomic/ld1_writeout.f90 1.13.2.2 | <develop_PAW> added atomic charge in PAW atomic descriptor; when generating PAW write also the .UPF file for corresponding US pseudopotential; symmetrizing bmat, qvan, qq, kindiff. (GF) |
16:07 | fratesi |
PW/upf_to_internal.f90
1.18.2.3 Modules/pseudo_types.f90 1.10.2.3 Modules/readpseudo.f90 1.12.2.3 | <develop_PAW> added atomic charge in PAW atomic descriptor |
15:59 | giannozz |
Modules/check_stop.f90
1.9 Modules/readpseudo.f90 1.13 | When reading UPF potentials it is better to check for end-of-file rather than saving a useless value of 'iostat' that is never verified |
07:45 | giannozz |
upftools/Makefile
1.21 | A link to a module was missing (Axel) |
2005-11-02 | |||
22:49 | silviu |
Modules/functionals.f90
1.16 | Adaptations for g95: function definitions must contain parenthesis, even if no arguments are passed. [silviu] |
17:26 | degironc |
PP/projwfc.f90
1.44 | projwfc.f90 sorting of projections modified (use hpsort_eps) As projections are printed to sdout with 3 decimal digids, (sorted by magnitude, in decreasing order), projections differing by less than 1.d-4 are considered equal so that output does not depend on phase of the moon stefano |
17:22 | degironc |
flib/sort.f90
1.6 | hpsort_eps modified in such a way that when two elements are "equals" their order is decided on the basis of the index variable ind().
This was stated in the routine header but not implemented for hpsort_eps while it was already so for ihpsort and hpsort.
Aim: do not swap two elements if they are "equal". stefano |
15:53 | dalcorso |
PP/bands.f90
1.31 | Bug fix: sometimes bands was not working in the noncollinear case. |
15:42 | giannozz |
examples/example20/reference/nh3.out
1.10 | Example 20 updated |
15:41 | degironc |
CPV/cp_fpmd.f90
1.25 CPV/cp_restart.f90 1.33 CPV/cplib.f90 1.101 CPV/exch_corr.f90 1.22 CPV/input.f90 1.94 CPV/potentials.f90 1.25 CPV/print_out.f90 1.27 CPV/read_pseudo.f90 1.41 D3/d3dyn_cc.f90 1.10 Gamma/a_h.f90 1.15 Gamma/cg_setup.f90 1.21 Gamma/cg_setupdgc.f90 1.7 Gamma/dgcxc.f90 1.6 Gamma/dgcxc_spin.f90 1.6 Gamma/dmxc.f90 1.6 Gamma/phcg.f90 1.10 Modules/energies.f90 1.16 Modules/functionals.f90 1.15 Modules/input_parameters.f90 1.87 Modules/read_namelists.f90 1.96 PH/addnlcc.f90 1.11 PH/addnlcc_zstar_eu_us.f90 1.8 PH/dgcxc.f90 1.5 PH/dgcxc_spin.f90 1.5 PH/dmxc.f90 1.5 PH/dmxc_spin.f90 1.5 PH/dv_of_drho.f90 1.9 PH/setup_dgc.f90 1.8 PP/xctest.f90 1.7 PW/electrons.f90 1.95 PW/gradcorr.f90 1.20 PW/input.f90 1.153 PW/pw_restart.f90 1.12 PW/read_ncpp.f90 1.21 PW/readin.f90 1.20 PW/readnewvan.f90 1.18 PW/readvan.f90 1.20 PW/restart.f90 1.53 PW/stres_gradcorr.f90 1.9 PW/summary.f90 1.36 PW/upf_to_internal.f90 1.19 PW/v_of_rho.f90 1.24 atomic/atomic_paw.f90 1.6 atomic/elsd.f90 1.9 atomic/elsdps.f90 1.10 atomic/exc_t.f90 1.5 atomic/ld1_readin.f90 1.26 atomic/ld1_setup.f90 1.16 atomic/ld1_writeout.f90 1.14 atomic/new_potential.f90 1.7 atomic/read_newpseudo.f90 1.8 atomic/read_pseudoupf.f90 1.9 atomic/sic_correction.f90 1.7 atomic/vxc_t.f90 1.6 atomic/vxcgc.f90 1.5 atomic/write_cpmd.f90 1.3 atomic/write_paw_recon.f90 1.6 atomic/write_results.f90 1.13 atomic/write_resultsps.f90 1.7 atomic/write_upf.f90 1.13 flib/functionals.f90 1.3 flib/lsda_functionals.f90 1.3 flib/more_functionals.f90 1.11 upftools/fhi2upf.f90 1.12 upftools/ncpp2upf.f90 1.15 upftools/virtual.f90 1.5 | Modules/functionals.f90 modified. The idea is that module funct contains data defining the DFT functional in use and a number of functions and subroutines to manage them. Data are PRIVATE and are (shuold be) accessed and set only by function calls. Basic drivers to compute XC quantities are also included. It should be the main place where definitions for and calculation of xc functionals are centralized. In CPV printout [A.U.] replaced by [HARTREE A.U.] in many places. stefano |
15:41 | giannozz |
examples/example21/reference/h2o-32.out
1.5 examples/example21/reference/h2o-64.out 1.4 | Example 21 updated |
15:40 | giannozz |
examples/example23/reference/h2o.efield.out
1.10 examples/example23/reference/h2o.wannier.out 1.10 | Example 23 updated |
11:52 | giannozz |
examples/example25/reference/feo_LDA.in
1.5 examples/example25/reference/feo_LDA.out 1.8 examples/example25/reference/feo_LDA_again.out 1.8 examples/example25/reference/feo_standard.in 1.5 examples/example25/reference/feo_standard.out 1.8 examples/example25/reference/feo_user_ns.in 1.5 examples/example25/reference/feo_user_ns.out 1.8 examples/example25/reference/feo_wannier.in 1.5 examples/example25/reference/feo_wannier.out 1.8 examples/example25/reference/pmw.in 1.5 examples/example25/reference/pmw.out 1.6 | Example 25 updated. Note that "pmw.out" produces a large amount of output data that seems to be quite difficult to compare with reference data. Maybe it should be renamed so that 'check_example' doesn't make the comparison, but then the correctness of results should be checked in some other way |
10:14 | giannozz |
iotk/Makefile
1.4 iotk/IDE/IDE.conf 1.2 iotk/include/iotk_config.h 1.2 iotk/include/iotk_version.h 1.2 iotk/include/iotk_version.sh 1.2 iotk/src/Makefile 1.7 iotk/src/iotk_attr+CHARACTER1_0.f90 1.3 iotk/src/iotk_attr+COMPLEX1_0.f90 1.4 iotk/src/iotk_attr+COMPLEX1_3.f90 1.3 iotk/src/iotk_attr+COMPLEX2_0.f90 1.4 iotk/src/iotk_attr+COMPLEX2_3.f90 1.3 iotk/src/iotk_attr+INTEGER1_0.f90 1.3 iotk/src/iotk_attr+INTEGER1_3.f90 1.3 iotk/src/iotk_attr+INTEGER2_0.f90 1.3 iotk/src/iotk_attr+INTEGER2_3.f90 1.3 iotk/src/iotk_attr+LOGICAL1_0.f90 1.3 iotk/src/iotk_attr+LOGICAL1_3.f90 1.3 iotk/src/iotk_attr+LOGICAL2_0.f90 1.3 iotk/src/iotk_attr+LOGICAL2_3.f90 1.3 iotk/src/iotk_attr+REAL1_0.f90 1.3 iotk/src/iotk_attr+REAL1_3.f90 1.3 iotk/src/iotk_attr+REAL2_0.f90 1.3 iotk/src/iotk_attr+REAL2_3.f90 1.3 iotk/src/iotk_base.f90 1.3 iotk/src/iotk_dat+CHARACTER1_0.f90 1.3 iotk/src/iotk_dat+CHARACTER1_3.f90 1.3 iotk/src/iotk_dat+COMPLEX1_0.f90 1.3 iotk/src/iotk_dat+COMPLEX1_3.f90 1.3 iotk/src/iotk_dat+COMPLEX2_0.f90 1.3 iotk/src/iotk_dat+COMPLEX2_3.f90 1.3 iotk/src/iotk_dat+INTEGER1_0.f90 1.3 iotk/src/iotk_dat+INTEGER1_3.f90 1.3 iotk/src/iotk_dat+INTEGER2_0.f90 1.3 iotk/src/iotk_dat+INTEGER2_3.f90 1.3 iotk/src/iotk_dat+LOGICAL1_0.f90 1.3 iotk/src/iotk_dat+LOGICAL1_3.f90 1.3 iotk/src/iotk_dat+LOGICAL2_0.f90 1.3 iotk/src/iotk_dat+LOGICAL2_3.f90 1.3 iotk/src/iotk_dat+REAL1_0.f90 1.3 iotk/src/iotk_dat+REAL1_3.f90 1.3 iotk/src/iotk_dat+REAL2_0.f90 1.3 iotk/src/iotk_dat+REAL2_3.f90 1.3 iotk/src/iotk_files.f90 1.2 iotk/src/iotk_misc.f90 1.3 iotk/src/iotk_scan.f90 1.2 iotk/src/iotk_str.f90 1.3 iotk/src/iotk_unit.f90 1.2 iotk/src/iotk_write.f90 1.2 | 1) patch by Axel Kohlmeyer for new architectures 2) Makefiles regenerated - files *.F90 are also cleaned 3) Version number and CVS revision updated |
09:45 | giannozz |
examples/example26/reference/smd1.out
1.4 examples/example26/reference/smd2.out 1.4 examples/example26/reference/smd3.out 1.4 examples/example26/reference/smd4.out 1.4 examples/example26/reference/smd5.out 1.4 examples/example26/reference/smd6.out 1.4 examples/example26/reference/smd7.out 1.4 | Example 26 updated |
09:43 | giannozz |
examples/example27/reference/new1.out
1.6 | Example 27 updated |
09:39 | giannozz |
examples/example28/reference/metadyn-cp.metadyn
1.3 examples/example28/reference/metadyn-cp.out 1.3 examples/example28/reference/metadyn-pw.axsf 1.2 examples/example28/reference/metadyn-pw.metadyn 1.2 examples/example28/reference/metadyn-pw.out 1.3 | Ecample 28 updated |
09:34 | giannozz |
examples/example29/reference/new1.in
1.2 examples/example29/reference/new1.out 1.2 | example 29 updated |
09:31 | giannozz |
examples/example30/reference/new1.out
1.2 examples/example30/reference/new2.out 1.2 examples/example30/reference/new3.out 1.2 | Example 30 updated |
2005-11-01 | |||
22:40 | sbraccia |
CPV/cprsub.f90
1.69 | check_tables must be called only in the case of variable cell dynamics. C.S. |
22:23 | giannozz |
CPV/pseudopot.f90
1.24 | Patch from Axel Kohlmeyer: mp-sum => mp_max, fixing a serious error in parallel execution. PLEASE CHECK |
22:13 | giannozz |
Doc/users-guide.tex
1.23 | Documentation updated (__LAM trick explained) |
16:42 | kkudin |
CPV/input.f90
1.93 | Removed excessive beautification (i.e. leading "&") in format strings because ifort 9.0 on AMD64 complained Kostya |
2005-10-31 | |||
23:56 | umari |
PW/input.f90
1.152 | lconstrain was defined twice alpha refused to compile P.U. |
16:52 | umari |
CPV/cpr.f90
1.117 | Added the possibility (now it's commented)
of smooth restart CG to CP, to be used in CP molecular dynamics P.U. |
15:18 | degironc |
Modules/path_base.f90
1.44 | my old ifc 7.0 does not like unbalanced assignement statement like
pos_(:,1) = pos(1:dim,1)
and crashes with Address error pos_(1:dim,1) = pos(1:dim,1) is reuired stefano |
08:19 | dalcorso |
atomic/pseudovloc.f90
1.8 | The generation of the local potential is now independent from the order of jjs. |
07:37 | giannozz |
PW/compute_fes_grads.f90
1.21 | Fixed bug when restarting metadynamics (CS) |
2005-10-30 | |||
21:23 | giannozz |
Modules/coarsegrained_vars.f90
1.13 Modules/constraints_module.f90 1.28 | Bugs in constrained minimization fixed + better output format for metadynamics |
2005-10-28 | |||
22:18 | silviu |
configure
1.107 configure.ac 1.89 install/configure 1.107 install/configure.ac 1.89 | Fixing the definition of F77 for the cygwing environment. [silviu] |
15:30 | giannozz |
atomic/ld1_setup.f90
1.15 atomic_doc/INPUT_LD1 1.23 atomic_doc/pseudo-gen/AAREADME 1.4 atomic_doc/pseudo-gen/as.in 1.4 | Documentation updated, more exoplicit messages |
2005-10-27 | |||
09:38 | giannozz |
atomic/ld1_setup.f90
1.14 | Yet another obscure error message made less obscure |
09:23 | giannozz |
atomic_doc/all-electron/AAREADME
1.3 atomic_doc/all-electron/test.job 1.5 atomic_doc/all-electron/reference/ar.out 1.5 atomic_doc/all-electron/reference/c_oep.out 1.2 atomic_doc/all-electron/reference/cu.out 1.5 atomic_doc/all-electron/reference/cu1.out 1.5 atomic_doc/all-electron/reference/f.out 1.5 atomic_doc/all-electron/reference/h.out 1.3 atomic_doc/all-electron/reference/he.out 1.3 atomic_doc/all-electron/reference/mg.out 1.5 atomic_doc/all-electron/reference/ne_oep.out 1.2 atomic_doc/all-electron/reference/pt.out 1.5 atomic_doc/all-electron/reference/u.out 1.5 atomic_doc/all-electron/reference/u1.out 1.5 atomic_doc/all-electron/reference/w.out 1.5 | All-electron examples updated. Examples for h and he yield lousy results: what about better examples? |
08:51 | giannozz |
atomic_doc/pseudo-gen/AAREADME
1.3 atomic_doc/pseudo-gen/test.job 1.4 atomic_doc/pseudo-gen/reference/Al.rrkj3 1.3 atomic_doc/pseudo-gen/reference/Asrel.RRKJ3.UPF 1.3 atomic_doc/pseudo-gen/reference/OPBE.RRKJ3 1.4 atomic_doc/pseudo-gen/reference/Ptrel.RRKJ3.UPF 1.6 atomic_doc/pseudo-gen/reference/Si.recon 1.2 atomic_doc/pseudo-gen/reference/SiPBE_nc 1.2 atomic_doc/pseudo-gen/reference/al.out 1.5 atomic_doc/pseudo-gen/reference/as.out 1.6 atomic_doc/pseudo-gen/reference/o.out 1.6 atomic_doc/pseudo-gen/reference/pt.out 1.7 atomic_doc/pseudo-gen/reference/si_nc.out 1.4 atomic_doc/pseudo-gen/reference/si_nc_paw.out 1.4 | Ecxamples for PP generation updated |
08:23 | giannozz |
atomic_doc/pseudo-test/AAREADME
1.2 | Also updated |
08:14 | giannozz |
atomic_doc/pseudo-test/al.in
1.3 atomic_doc/pseudo-test/as.in 1.3 atomic_doc/pseudo-test/test.job 1.4 atomic_doc/pseudo-test/reference/Garel.tm.UPF 1.3 atomic_doc/pseudo-test/reference/al.out 1.4 atomic_doc/pseudo-test/reference/as.out 1.4 atomic_doc/pseudo-test/reference/ga.out 1.4 atomic_doc/pseudo-test/reference/ni.out 1.4 atomic_doc/pseudo-test/reference/rh.out 1.4 atomic_doc/pseudo-test/reference/s.out 1.4 | Examples for pseudopotential testing updated - please verify |
07:23 | giannozz |
DAILY_TEST
1.2 | [no log message] |
07:22 | giannozz |
examples/daily_test
1.1 | Updated script for daily test (in the appropriate location) |
2005-10-26 | |||
15:32 | umari |
examples/example31/reference/new1.out
1.1 examples/example31/reference/new2.out 1.1 examples/example31/reference/new3.out 1.1 | Added reference files P.U. |
15:28 | umari |
examples/example31/README
1.1 | Added for example berry's phase electric field with pw.x P.U. |
14:45 | fratesi |
atomic/ld1_readin.f90
1.25.2.4 | Ops... (GF) |
14:31 | fratesi |
atomic/atomic_paw.f90
1.5.2.4 atomic/compute_phi.f90 1.12.2.2 atomic/gener_pseudo.f90 1.16.2.4 atomic/ld1_readin.f90 1.25.2.3 atomic/ld1inc.f90 1.13.2.2 atomic/set_rho_core.f90 1.10.2.2 atomic/start_potps.f90 1.4.2.1 | PAW generation from NC is now possible by setting variable lnc2paw=.true. in input |
14:11 | umari |
examples/example31/run_example
1.1 | Example for berry's phase electric field with pw.x P.U. |
07:52 | giannozz |
examples/example13/reference/cu.band.out
1.11 examples/example13/reference/cu.cg.out 1.11 examples/example13/reference/cu.scf.out 1.10 examples/example13/reference/fe.angl.out 1.11 examples/example13/reference/fe.band.out 1.11 examples/example13/reference/fe.pen.out 1.12 examples/example13/reference/fe.scf.out 1.11 examples/example13/reference/fe.total.out 1.8 examples/example13/reference/ni.band.out 1.11 examples/example13/reference/ni.scf.out 1.11 examples/example13/reference/o2.relax.out 1.12 | Example updated - pleae verify |
07:51 | giannozz |
examples/example28/reference/metadyn-cp.metadyn
1.2 examples/example28/reference/metadyn-cp.out 1.2 examples/example28/reference/metadyn-pw.out 1.2 | Example updated - please verify |
00:37 | umari |
CPV/electrons.f90
1.13 | Just some cleanings P.U. |
2005-10-25 | |||
23:25 | umari |
examples/README
1.18 | Adding example for pw with berry's phase eletric field P.U. |
23:17 | umari |
PW/c_phase_field.f90
1.3 PW/electrons.f90 1.94 PW/input.f90 1.151 PW/pwcom.f90 1.87 PW/summary.f90 1.35 | Changed nberrycic--->nberrycyc Added summary of electric field stuff Better output in c_phase_field P.U. |
23:11 | umari |
Modules/input_parameters.f90
1.86 Modules/read_namelists.f90 1.95 | Changed nberrycic --> nberrycyc P.U. |
23:07 | umari |
Doc/INPUT_PW
1.48 | Added Infos for Berry's phase finite electric field P.U. |
21:41 | umari |
CPV/berryion.f90
1.8 CPV/bforceion.f90 1.8 CPV/cg.f90 1.10 CPV/cg_sub.f90 1.19 CPV/dforceb.f90 1.6 CPV/gtable.f90 1.6 CPV/print_out.f90 1.26 CPV/qmatrixd.f90 1.6 CPV/qqberry.f90 1.9 | Just added some comments P.U. |
18:11 | umari |
examples/example30/reference/new1.out
1.1 examples/example30/reference/new2.out 1.1 examples/example30/reference/new3.out 1.1 | Added references output files P.U. |
18:07 | umari |
examples/example30/README
1.1 | Infos for example30 , CP&CG with berry's phase el. field P.U. |
16:40 | giannozz |
atomic/ld1_setup.f90
1.13 | Sloppy test could give bogus error |
15:47 | umari |
examples/example30/run_example
1.1 | Added example for Berry's phase electric field in cp.x with CP and CG P.U. |
15:44 | umari |
CPV/cglib.f90
1.10 | Clearer comments P.U. |
13:34 | giannozz |
atomic/ld1.f90
1.9 | Oops... |
13:29 | giannozz |
atomic/Makefile
1.27 atomic/ld1.f90 1.8 | Write version number instead of (bogus) date |
13:28 | giannozz |
Makefile
1.107 | No dependency of atomic upon PW |
13:08 | giannozz |
TODO
1.62 CPV/cp_fpmd.f90 1.24 CPV/cpr.f90 1.116 CPV/input.f90 1.92 CPV/ions.f90 1.21 CPV/print_out.f90 1.25 Modules/cell_base.f90 1.38 Modules/constants.f90 1.16 Modules/read_namelists.f90 1.94 | UMA => AMU everywhere . For people not speaking latin-derived languages the connection between UMA and Atomic Mass Units is not obvious. |
2005-10-24 | |||
22:06 | umari |
CPV/efield.f90
1.9 CPV/move_electrons.f90 1.9 CPV/print_out.f90 1.24 CPV/runcp.f90 1.16 | Fixed some bugs for electric field with CP P.U. |
18:38 | umari |
Doc/INPUT_CP
1.29 | added description of berry's phase electric field parameters for cg&cp P.U. |
15:04 | umari |
pseudo/Mg.pz-n-vbc.UPF
1.1 pseudo/O.pz-rrkjus.UPF 1.1 | Added pseudo potentials for example of electric field
in cp.x (bulk MgO) P.U. |
14:43 | umari |
examples/README
1.17 | Adding example for electric fields in cp.x P.U. |
2005-10-22 | |||
23:42 | umari |
examples/example29/reference/new1.in
1.1 examples/example29/reference/new1.out 1.1 | Added reference files. P.U. |
23:26 | umari |
examples/example29/run_example
1.1 | Added example for CG+ENSEMBLE P.U. |
23:25 | umari |
examples/example29/README
1.1 | Added for CG+ENSEMBLE P.U. |
23:01 | sbraccia |
examples/example28/README
1.1 examples/example28/run_example 1.1 examples/example28/reference/metadyn-cp.axsf 1.1 examples/example28/reference/metadyn-cp.metadyn 1.1 examples/example28/reference/metadyn-cp.out 1.1 examples/example28/reference/metadyn-pw.axsf 1.1 examples/example28/reference/metadyn-pw.metadyn 1.1 examples/example28/reference/metadyn-pw.out 1.1 examples/README 1.16 | Added example for meta-dynamics. C.S. |
22:54 | umari |
examples/README
1.15 | For new example 28, CG+ENSEMBLE+BO-MD
where is example27??? P.U. |
22:53 | sbraccia |
Modules/coarsegrained_vars.f90
1.12 Modules/constraints_module.f90 1.27 CPV/compute_fes_grads.f90 1.11 PW/compute_fes_grads.f90 1.20 | Few fixes and some cleanup in metadynamics. C.S. |
22:37 | sbraccia |
PW/input.f90
1.150 | cleanup. C.S. |
21:33 | umari |
pseudo/Si.pbe-rrkj.UPF
1.1 | I added this pseudo for the example of a Silicon dimer,
BO MD, conjugate gradient and ensemble DFT
The other Si pseudos in the example were not on the
pwscf.org web-page of pseudos P.U. |
2005-10-21 | |||
23:19 | umari |
CPV/vofrho2.f90
1.11 | Infamous routine vofrho2 eliminated. P.U. |
23:09 | umari |
CPV/Makefile
1.73 | Infamous routine vofrho2 eliminated P.U. |
23:05 | umari |
Doc/INPUT_CP
1.28 | Added infos for conjugate gradient and ensemble dft P.U. |
22:57 | umari |
Modules/input_parameters.f90
1.85 Modules/read_namelists.f90 1.93 | Set default value of n_inner from 0 to 2 P.U. |
19:44 | umari |
Modules/read_namelists.f90
1.92 | Added electric field Berry-phase style inputs for CP P.U. |
19:41 | umari |
CPV/init_run.f90
1.11 CPV/main.f90 1.27 CPV/restart_sub.f90 1.30 | Fixed C.G., ENSEMBLE-DFT,ELECTRIC FIELD P.U. |
19:40 | umari |
CPV/cg.f90
1.9 CPV/cg_sub.f90 1.18 CPV/cglib.f90 1.9 CPV/cplib.f90 1.100 CPV/cprsub.f90 1.68 | Fixed C.G., ENSEMBLE-DFT, ELECTRIC FIELD P.U. |
19:34 | umari |
CPV/print_out.f90
1.23 | In printout_new , new parameter atot for C.G. +ensemble P.U. |
19:33 | umari |
CPV/cpr.f90
1.115 | Added some ensemble flags, call to printout_new modified new parameters atot for C.G. +Ensemble P.U. |
18:29 | umari |
CPV/move_electrons.f90
1.8 | Eliminated fossil ensemble part in Car-Parrinello electronic minimization. Infemous routine vofrho2 no longer called P.U. |
18:14 | umari |
CPV/input.f90
1.91 | Added electric field input possibility P.U. |
18:04 | sbraccia |
CPV/Makefile
1.72 | Modules used by cp listed explicitly. C.S. |
15:44 | sbraccia |
CPV/print_out.f90
1.22 | ETTT => ECONT. C.S. |
15:42 | sbraccia |
Modules/cell_base.f90
1.37 | CP: the reciprocal lattice vectors bg were in the wrong units (different from those used in PW for the same variable). C.S. |
15:38 | umari |
CPV/gtable.f90
1.5 | Some clean-ups. P.U. |
15:36 | umari |
CPV/bforceion.f90
1.7 | error corrected P.U. |
15:36 | umari |
CPV/efield.f90
1.8 CPV/qqberry.f90 1.8 | Major clean-ups P.U. |
15:35 | umari |
CPV/cg_sub.f90
1.17 | Major clean-ups P.U. |
15:14 | dalcorso |
Makefile
1.106 | make very_clean deletes also configure.msg |
14:51 | giannozz |
release.sh
1.14 | Packaging script fixed (iotk was missing) |
13:01 | dalcorso |
D3/Makefile
1.97 Gamma/Makefile 1.106 PH/Makefile 1.105 PP/Makefile 1.122 PW/Makefile 1.111 PW/inverse_s.f90 1.1 PW/sgam_at_mag.f90 1.4 PW/sgama.f90 1.10 PW/symrho_mag.f90 1.4 PWCOND/Makefile 1.70 pwtools/Makefile 1.54 | Changed symmetrization in the non-collinear case. (A. Smogunov and ADC) |
11:19 | kokalj |
Makefile
1.105 | target tar-gui didn't work, bacause the ";" was missing after "fi" statement |
2005-10-20 | |||
20:35 | kkudin |
Doc/INPUT_PW
1.47 Modules/input_parameters.f90 1.84 Modules/io_files.f90 1.26 Modules/read_namelists.f90 1.91 PW/input.f90 1.149 PW/openfil.f90 1.25 | Renamed input 'nodedir' to 'wfcdir' Fixed cases that do not know about 'wfcdir' Kostya |
17:57 | sbraccia |
Doc/INPUT_CP
1.27 Doc/INPUT_PW 1.46 | Doc updated. C.S. |
15:22 | sbraccia |
CPV/compute_fes_grads.f90
1.10 CPV/cp_restart.f90 1.32 CPV/cpr.f90 1.114 CPV/fromscra.f90 1.20 CPV/init_run.f90 1.10 CPV/input.f90 1.90 CPV/restart.f90 1.65 CPV/stop_run.f90 1.5 Modules/coarsegrained_vars.f90 1.11 Modules/constraints_module.f90 1.26 Modules/input_parameters.f90 1.83 Modules/io_files.f90 1.25 Modules/parameters.f90 1.13 Modules/path_base.f90 1.43 Modules/path_opt_routines.f90 1.19 Modules/path_reparametrisation.f90 1.5 Modules/path_variables.f90 1.20 Modules/read_cards.f90 1.52 Modules/read_namelists.f90 1.90 PW/compute_fes_grads.f90 1.19 PW/input.f90 1.148 PW/pw_restart.f90 1.11 PW/stop_run.f90 1.4 | Several bug-fix and clean-up. NEB: removed unused variables; removed allocatable input arrays from input_parameters (to be consistent with the rest of the input stuff) and replaced by static arrays. XML: unit 99 used to read/write wfc's replaced by a call to iotk_free_unit. constraints: the static array "fion" is passed as an array-section to constraint subroutines. metadyn: fe_step must be defined as an array of "time-steps" (one for each deg-of-freedom). C.S. |
15:17 | ballabio |
examples/environment_variables
1.7 | [no log message] |
15:12 | ballabio |
makedeps.sh
1.20 install/makedeps.sh 1.20 | [no log message] |
15:07 | ballabio |
README.install
1.20 Doc/users-guide.tex 1.22 | updated, removed all under/overfull hboxes [Gerardo] |
14:01 | giannozz |
DAILY_TEST
1.1 Makefile 1.104 TODO 1.61 configure 1.106 configure.ac 1.88 makedeps.sh 1.19 release.sh 1.13 install/configure 1.106 install/configure.ac 1.88 install/makedeps.sh 1.19 | Miscellaneous small fixes and additions |
13:37 | ballabio |
README.install
1.19 | updated [Gerardo] |
13:23 | ballabio |
README.configure
1.8 | updated [Gerardo] |
12:28 | giannozz |
GUI/PWgui/VERSION
1.10 | Version number updated |
12:28 | giannozz |
examples/example19/run_example
1.5 | Misspell |
08:28 | giannozz |
CPV/ortho_base.f90
1.7 | Constants passed as argument must be explicit double precision |
08:28 | giannozz |
PW/exx.f90
1.15 | Bad call to reduce |
08:01 | giannozz |
pwtools/dynmat.f90
1.23 pwtools/matdyn.f90 1.27 pwtools/q2r.f90 1.23 | Erroneous errors |
07:34 | giannozz |
PW/c_bands.f90
1.49 PW/ccgdiagg.f90 1.17 PW/cegterg.f90 1.25 PW/cinitcgg.f90 1.16 PW/electrons.f90 1.93 PW/exx.f90 1.14 PW/h_epsi_her.f90 1.5 PW/pwcom.f90 1.86 PW/wfcinit.f90 1.34 | The current index of k-point, used in exact-exchange and electric-field calculations, is saved in variable current_k |
2005-10-19 | |||
22:19 | kkudin |
install/Make.ibm
1.17 install/Make.ibmsp 1.23 | Updated bmaxdata to the maximum allowed under 32 bits ( 0x7FFFFFFF or 2Gb-1 ) Kostya |
19:40 | sbraccia |
CPV/cp_restart.f90
1.31 | Added the unit for the simulation time. C.S. |
15:04 | giannozz |
atomic_doc/INPUT_LD1
1.22 | Documentation updated |
13:57 | giannozz |
CPV/Makefile
1.71 CPV/diis.f90 1.11 CPV/enthropy.f90 1.5 CPV/entropy.f90 1.1 CPV/rundiis.f90 1.16 | "enthropy" => "entropy" ! |
00:54 | kkudin |
Modules/input_parameters.f90
1.82 Modules/io_files.f90 1.24 Modules/read_namelists.f90 1.89 Doc/INPUT_PW 1.45 PW/input.f90 1.147 PW/openfil.f90 1.24 | Added an input variable to PWSCF called 'nodedir' If absent, it defaults to 'outdir' Whatever files opened in openfil.f90 will be opened in 'nodedir' (wfc, igk, ...) Everything else is unaffected The idea is to make it easier to store large *.wfc files on nodes while keeping the other files in a central location The patch is minimally intrusive and only replaces temporarily a variable in openfil.f90 ( this is an ugly but "clean" hack for now ) Please test if it does what is claimed Kostya |
2005-10-18 | |||
21:49 | sbraccia |
Modules/ions_nose.f90
1.4 | Fixed a bug spotted by Yonas Abraham in the autopilot (ions_nose_init is called every time the temperature is changed, but ions_nose_allocate must be called only once). C.S. |
20:55 | kkudin |
examples/environment_variables
1.6 | Added some code to automatically set BIN_DIR and PSEUDO_DIR assuming the regular Espresso directory structure. Please check. Kostya |
16:03 | giannozz |
atomic_doc/INPUT_LD1
1.21 | Units were unspecified |
00:32 | kkudin |
CPV/cp_restart.f90
1.30 CPV/cpr.f90 1.113 CPV/init_run.f90 1.9 CPV/restart.f90 1.64 CPV/smcp.f90 1.43 CPV/smd.f90 1.20 CPV/wannier.f90 1.22 | Fixed the "massive" Nose-Hoover chains' restart information, now the number of chains is saved as well. The XML file got an extra variable. Kostya |
00:27 | kkudin |
CPV/restart_sub.f90
1.29 | Reset tps to zero when doing 'reset_counters' And, by the way, why *.evp file now has integer time steps instead of the total simulation time? I liked that one better ... Kostya |
2005-10-17 | |||
23:46 | umari |
CPV/pseudo_base.f90
1.12 | Ooopsss some debug removed P.U. |
23:45 | umari |
CPV/pseudo_base.f90
1.11 |
There was a problem with pseudo potentials with NLCC,
CP stopped in compute_rhocg
Changed
IF( gb(ig) > gsmall ) THEN
into
IF( abs(xg*r(1)) > gsmall ) THEN P.U. |
20:06 | kkudin |
CPV/restart_sub.f90
1.28 | Introduced delt0=0.0 in order to kill some ancient ionic & cell motion under certain restart conditions that nobody understands anymore Kostya |
20:03 | kkudin |
Modules/ions_base.f90
1.36 | Added variable to count the number of frozen Cartesian coordinates Kostya |
20:01 | kkudin |
CPV/cpr.f90
1.112 | Added check to NOT shift to the center of mass if some Cartesians are frozen Kostya |
12:39 | sbraccia |
CPV/cp_restart.f90
1.29 Modules/xml_io_base.f90 1.9 PW/pw_restart.f90 1.10 | XML: binary files are now written as iotk files. PWscf now uses the routine to write the density plane by plane (the same used by CP). C.S. |
09:25 | giannozz |
examples/README
1.14 examples/save_results 1.4 examples/example01/reference/al.band.cg.out 1.10 examples/example01/reference/al.band.david.out 1.11 examples/example01/reference/al.scf.cg.out 1.9 examples/example01/reference/al.scf.david.out 1.9 examples/example01/reference/cu.band.cg.out 1.10 examples/example01/reference/cu.band.david.out 1.11 examples/example01/reference/cu.scf.cg.out 1.8 examples/example01/reference/cu.scf.david.out 1.9 examples/example01/reference/ni.band.cg.out 1.10 examples/example01/reference/ni.band.david.out 1.11 examples/example01/reference/ni.scf.cg.out 1.8 examples/example01/reference/ni.scf.david.out 1.9 examples/example01/reference/si.band.cg.out 1.10 examples/example01/reference/si.band.david.out 1.11 examples/example01/reference/si.scf.cg.out 1.9 examples/example01/reference/si.scf.david.out 1.9 examples/example02/reference/c.phG.out 1.7 examples/example02/reference/c.scf.out 1.9 examples/example02/reference/ni.nscf.out 1.9 examples/example02/reference/ni.phX.out 1.7 examples/example02/reference/ni.scf.out 1.9 examples/example02/reference/si.nscfX.out 1.9 examples/example02/reference/si.nscfXsingle.out 1.9 examples/example02/reference/si.phG.out 1.7 examples/example02/reference/si.phX.out 1.7 examples/example02/reference/si.phXsingle.out 1.7 examples/example02/reference/si.scf.out 1.9 examples/example03/reference/al001.mm.out 1.13 examples/example03/reference/al001.rx.out 1.11 examples/example03/reference/co.rx.out 1.10 examples/example04/reference/si.md2.out 1.10 examples/example04/reference/si.md2_G3X.out 1.10 examples/example04/reference/si.md8.out 1.10 examples/example05/reference/si.band.out 1.9 examples/example05/reference/si.plotrho.out 1.4 examples/example05/reference/si.pp_rho.out 1.8 examples/example05/reference/si.rho.dat 1.3 examples/example05/reference/si.rho.ps 1.3 examples/example05/reference/si.scf.out 1.9 examples/example05/reference/sibands.dat 1.3 examples/example05/reference/sibands.ps 1.5 examples/example05/reference/sicharge 1.3 examples/example06/reference/alas.freq 1.7 examples/example06/reference/alas.ph.out 1.8 examples/example06/reference/alas.phdos 1.7 examples/example06/reference/alas.scf.out 1.10 examples/example06/reference/matdyn.modes 1.7 examples/example06/reference/q2r.out 1.8 examples/example07/reference/al.elph.out 1.7 examples/example07/reference/al.nscf.out 1.9 examples/example07/reference/al.nscf2.out 1.9 examples/example07/reference/al.ph.out 1.6 examples/example07/reference/al.scf.out 1.9 examples/example08/reference/ni.dos 1.4 examples/example08/reference/ni.dos.out 1.9 examples/example08/reference/ni.pdos.out 1.7 examples/example08/reference/ni.pdos_atm#1(Ni)_wfc#1(s) 1.6 examples/example08/reference/ni.pdos_atm#1(Ni)_wfc#2(d) 1.6 examples/example08/reference/ni.pdos_tot 1.4 examples/example08/reference/ni.scf.out 1.9 examples/example09/reference/sih4.dyn.out 1.7 examples/example09/reference/sih4.nm.out 1.6 examples/example09/reference/sih4.scf.out 1.8 examples/example10/reference/BP.out 1.9 examples/example10/reference/chg.out 1.9 examples/example11/reference/O.out 1.10 examples/example11/reference/O_gamma.out 1.7 examples/example11/reference/al.out 1.9 examples/example12/reference/AlwireAl.cond.out 1.5 examples/example12/reference/AlwireH.cond.out 1.7 examples/example12/reference/AlwireH.scf.out 1.9 examples/example12/reference/al.cond.out 1.6 examples/example12/reference/al.scf.out 1.9 examples/example12/reference/alwire.cond.out 1.6 examples/example12/reference/alwire.scf.out 1.9 examples/example12/reference/alwire1.scf.out 1.5 examples/example12/reference/bands.al.co 1.6 examples/example12/reference/bands.al.im 1.6 examples/example12/reference/bands.alwire.im 1.6 examples/example12/reference/bands.ni_down.im 1.6 examples/example12/reference/ni.cond.out 1.6 examples/example12/reference/ni.scf.out 1.9 examples/example12/reference/trans.alwireh 1.6 examples/example13/reference/cu.band.out 1.10 examples/example13/reference/cu.cg.out 1.10 examples/example13/reference/cu.scf.out 1.9 examples/example13/reference/fe.angl.out 1.10 examples/example13/reference/fe.band.out 1.10 examples/example13/reference/fe.pen.out 1.11 examples/example13/reference/fe.scf.out 1.10 examples/example13/reference/fe.total.out 1.7 examples/example13/reference/ni.band.out 1.10 examples/example13/reference/ni.scf.out 1.10 examples/example13/reference/o2.relax.out 1.11 examples/example14/reference/si.anh_G 1.7 examples/example14/reference/si.anh_X 1.7 examples/example14/reference/si.d3G.out 1.7 examples/example14/reference/si.d3X.out 1.7 examples/example14/reference/si.nscf.out 1.8 examples/example14/reference/si.phG.out 1.6 examples/example14/reference/si.phX.out 1.6 examples/example14/reference/si.scf.out 1.8 examples/example15/reference/alas.dynG 1.4 examples/example15/reference/alas.ph.out 1.2 examples/example15/reference/alas.scf.out 1.9 examples/example16/reference/AlAs110+1.0eV.ps 1.4 examples/example16/reference/AlAs110-1.0eV.ps 1.4 examples/example16/reference/AlAs110.pp_stm+.out 1.7 examples/example16/reference/AlAs110.pp_stm-.out 1.7 examples/example16/reference/AlAs110re.nonscf.out 1.9 examples/example16/reference/AlAs110re.scf.out 1.10 examples/example17/reference/H2+H.axsf 1.9 examples/example17/reference/H2+H.dat 1.10 examples/example17/reference/H2+H.int 1.9 examples/example17/reference/H2+H.out 1.12 examples/example17/reference/H2+H.path 1.8 examples/example17/reference/H2+H.xyz 1.9 examples/example17/reference/asymmetric_H2+H.out 1.12 examples/example17/reference/asymmetric_H2+H.path 1.8 examples/example17/reference/symmetric_H2+H.out 1.12 examples/example17/reference/symmetric_H2+H.path 1.8 examples/example18/reference/new1.out 1.9 examples/example18/reference/new2.out 1.8 examples/example18/reference/new3.out 1.9 examples/example18/reference/new4.out 1.9 examples/example19/reference/h2o-mol1.out 1.10 examples/example19/reference/h2o-mol2.out 1.11 examples/example19/reference/h2o-mol3.out 1.11 examples/example20/reference/nh3.out 1.9 examples/example21/reference/h2o-32.out 1.4 examples/example21/reference/h2o-64.out 1.3 examples/example22/reference/bands.pt.im 1.2 examples/example22/reference/pt.cond.out 1.5 examples/example22/reference/pt.nscf.out 1.11 examples/example22/reference/pt.scf.out 1.11 examples/example22/reference/pt.tet.out 1.6 examples/example23/reference/h2o.efield.out 1.9 examples/example23/reference/h2o.wannier.out 1.9 examples/example24/reference/quartz.efg.out 1.4 examples/example24/reference/quartz.scf.out 1.7 examples/example25/reference/feo_LDA.in 1.4 examples/example25/reference/feo_LDA.out 1.7 examples/example25/reference/feo_LDA_again.out 1.7 examples/example25/reference/feo_standard.in 1.4 examples/example25/reference/feo_standard.out 1.7 examples/example25/reference/feo_user_ns.in 1.4 examples/example25/reference/feo_user_ns.out 1.7 examples/example25/reference/feo_wannier.in 1.4 examples/example25/reference/feo_wannier.out 1.7 examples/example25/reference/pmw.in 1.4 examples/example25/reference/pmw.out 1.5 examples/example26/reference/smd1.out 1.3 examples/example26/reference/smd2.out 1.3 examples/example26/reference/smd3.out 1.3 examples/example26/reference/smd4.out 1.3 examples/example26/reference/smd5.out 1.3 examples/example26/reference/smd6.out 1.3 examples/example26/reference/smd7.out 1.3 examples/example27/reference/new1.out 1.5 | Examples updated - PPLEASE VERIFY |
07:07 | dalcorso |
PW/gradcorr.f90
1.19 | Bug fix: unintialized variable in gradcorr. This bug appeared in April 2005. Previous versions of the routine were OK. |
2005-10-15 | |||
23:25 | sbraccia |
CPV/compute_fes_grads.f90
1.9 Doc/INPUT_CP 1.26 Doc/INPUT_PW 1.44 Modules/coarsegrained_vars.f90 1.10 Modules/constraints_module.f90 1.25 PW/compute_fes_grads.f90 1.18 PW/input.f90 1.146 PW/setup.f90 1.67 Modules/read_namelists.f90 1.88 | Small modifications in the metadynamics algorithm. Doc updated. C.S. |
2005-10-14 | |||
13:14 | giannozz |
configure
1.105 configure.ac 1.87 install/configure 1.105 install/configure.ac 1.87 | configure extended to a few more cases (Axel) |
2005-10-13 | |||
13:36 | giannozz |
Doc/BUGS
1.24 Doc/ChangeLog 1.55 Doc/INPUT_PW 1.43 Doc/README 1.10 Doc/users-guide.tex 1.21 | Documentation updated |
2005-10-12 | |||
15:54 | giannozz |
PW/electrons.f90
1.92 | Missing comma in format - come comppilers may complain |
15:52 | giannozz |
flib/latgen.f90
1.5 | Case ibrav=13 was not correct |
15:51 | giannozz |
pwtools/kpoints.f
1.4 | Case ibrav=5 was not properly done |
2005-10-11 | |||
16:22 | giannozz |
upftools/UPF
1.2 | Do not include "<" and ">" in the INFO section |
12:34 | fratesi |
atomic/atomic_paw.f90
1.5.2.3 atomic/ld1_readin.f90 1.25.2.2 atomic/ld1_writeout.f90 1.13.2.1 atomic/parameters.f90 1.3.2.2 PW/readin.f90 1.16.2.2 PW/upf_to_internal.f90 1.18.2.2 Modules/pseudo_types.f90 1.10.2.2 Modules/readpseudo.f90 1.12.2.2 | Removed previously added constrain on ndm=ndmx and nchix=nwfsx (G.F.) |
08:43 | fratesi |
atomic/atomic_paw.f90
1.5.2.2 atomic/gener_pseudo.f90 1.16.2.3 atomic/parameters.f90 1.3.2.1 atomic/run_pseudo.f90 1.11.2.1 | pw.x can read PAW format (and perform US calculation on it) [provided that ndmx in Modules/parameters.f90 and ndm in atomic/parameters.f90 are the same] (G.F.) |
08:39 | fratesi |
atomic/set_rho_core.f90
1.10.2.1 | using file_core (GF) |
08:35 | fratesi |
PW/upf_to_internal.f90
1.18.2.1 Modules/pseudo_types.f90 1.10.2.1 Modules/readpseudo.f90 1.12.2.1 | pw.x can read PAW format (and perform US calculation on it) [provided that ndmx in Modules/parameters.f90 and ndm in atomic/parameters.f90 are the same] (G.F.) |
08:34 | fratesi |
PW/readin.f90
1.16.2.1 | pw.x can read PAW format (and perform US calculation on it) [provided that ndmx in Modules/parameters.f90 and ndm in atomic/parameters.f90 are the same] |
2005-10-10 | |||
12:38 | silviu |
configure
1.104 install/configure 1.104 | Added support for cygwin/g95 combination, for serial code. It seems that configure.ac is not used (???) and all changes were introduced in configure script directly. |
10:35 | fratesi |
atomic/set_rho_core.f90
1.11 | Removed line file_core=' ' which was forbidding to print file with core charge. G.F. |
07:58 | dalcorso |
Makefile
1.103 | A file was missing in the tar file. |
07:26 | giannozz |
PW/readin.f90
1.19 | Yet another problem in atomic wavefunction check fixed |
2005-10-07 | |||
14:50 | giannozz |
PW/readin.f90
1.18 | Ooops - check on norm of atomic wavefunctions was not correct |
12:04 | fratesi |
atomic/gener_pseudo.f90
1.16.2.2 | ops... GF |
11:56 | fratesi |
atomic/atomic_paw.f90
1.5.2.1 atomic/compute_phi.f90 1.12.2.1 atomic/do_mesh.f90 1.6.2.1 atomic/gener_pseudo.f90 1.16.2.1 atomic/ld1_readin.f90 1.25.2.1 atomic/ld1inc.f90 1.13.2.1 | In branch "develop_PAW" Added possibility of generating PAW setup over a NC one instead of over AE. (compiler flag) G.F. |
07:00 | fratesi |
atomic/do_mesh.f90
1.7 | changed rab(mesh) into rab(ndm) in variable declaration (mesh is not yet known) G.F. |
02:37 | sbraccia |
PW/compute_fes_grads.f90
1.17 PW/dynamics.f90 1.47 PW/input.f90 1.145 | Some fix for metadynamics. C.S. |
2005-10-06 | |||
20:27 | silviu |
Modules/bfgs_module.f90
1.47 | Fixed a syntax error. S.Z. |
18:17 | giannozz |
Doc/INPUT_PWCOND
1.3 Doc/users-guide.tex 1.20 | Minor documentation update |
18:17 | giannozz |
Modules/bfgs_module.f90
1.46 | Less alarmistic and more specific message printed |
18:16 | giannozz |
PW/atomic_rho.f90
1.21 PW/atomic_wfc.f90 1.15 PW/electrons.f90 1.91 PW/init_at_1.f90 1.9 PW/punch.f90 1.23 PW/readin.f90 1.17 PW/set_rhoc.f90 1.19 | - Minor changes to output: warnings only where appropriate - pw.x stops if the charge is seriously off - "punch" writes the charge density in the correct place - check on zero atomic wavefunctions |
16:38 | ballabio |
configure
1.103 configure.ac 1.86 install/configure 1.103 install/configure.ac 1.86 | g95 does have preprocessing, configure updated [Gerardo] |
13:36 | sbraccia |
examples/example03/run_example
1.6 examples/example03/reference/al001.mm.out 1.12 | Example updated. C.S. |
13:32 | sbraccia |
CPV/cpr.f90
1.111 Modules/bfgs_module.f90 1.45 Modules/constraints_module.f90 1.24 PW/compute_fes_grads.f90 1.16 PW/dynamics.f90 1.46 PW/input.f90 1.144 | New damped-dynamics based on the quick-min: H^-1|f> is used instead of |f> and H^1 is updated with the BFGS algorithm. The performance is similar to the quasi-newton method, but the algorithm is much simpler. Moreover it works also with constrained dynamics. C.S. |
10:08 | ballabio |
configure
1.102 configure.ac 1.85 install/configure 1.102 install/configure.ac 1.85 | another fix [Gerardo] |
09:44 | ballabio |
configure
1.101 configure.ac 1.84 CPV/Makefile 1.70 Modules/Makefile 1.64 install/configure 1.101 install/configure.ac 1.84 flib/Makefile 1.43 iotk/src/Makefile 1.6 | fixed problem with compilation rules [Gerardo] |
09:32 | ballabio |
CPV/Makefile
1.69 Modules/Makefile 1.63 flib/Makefile 1.42 | fix for g95 [Gerardo] |
09:31 | ballabio |
install/Make.alpha
1.18 install/Make.alphaMPI 1.20 install/Make.altix 1.7 install/Make.beo_ifc 1.25 install/Make.beowulf 1.20 install/Make.cygwin 1.7 install/Make.fujitsu 1.15 install/Make.hitachi 1.16 install/Make.hp 1.9 install/Make.hpMPI 1.7 install/Make.ia64 1.6 install/Make.ibm 1.16 install/Make.ibmsp 1.22 install/Make.irix 1.8 install/Make.origin 1.19 install/Make.pc_abs 1.17 install/Make.pc_ifc 1.24 install/Make.pc_lahey 1.10 install/Make.pc_pgi 1.18 install/Make.sun 1.17 install/Make.sunMPI 1.4 install/Make.sxcross 1.16 install/Make.t3e 1.18 | adapted for recent Makefile changes [Gerardo] |
08:59 | ballabio |
iotk/src/Makefile
1.5 | fix for g95 [Gerardo] |
2005-10-05 | |||
18:11 | ballabio |
configure
1.100 configure.ac 1.83 make.sys.in 1.23 CPV/Makefile 1.68 D3/Makefile 1.96 install/configure 1.100 install/configure.ac 1.83 install/make.sys.in 1.23 Gamma/Makefile 1.105 Modules/Makefile 1.62 PH/Makefile 1.104 PP/Makefile 1.121 PW/Makefile 1.110 PWCOND/Makefile 1.69 atomic/Makefile 1.26 flib/Makefile 1.41 iotk/src/Makefile 1.4 pwtools/Makefile 1.53 upftools/Makefile 1.20 | now configure checks separately for serial and parallel compilers [Gerardo] |
2005-10-04 | |||
14:08 | giannozz |
examples/example12/run_example
1.5 | llapack varibale no longer used |
14:08 | giannozz |
PWCOND/Makefile
1.68 PWCOND/compbs.f90 1.8 PWCOND/compbs_2.f90 1.9 PWCOND/condcom.f90 1.8 PWCOND/do_cond.f90 1.15 PWCOND/gep.f 1.2 PWCOND/gep_gep.f90 1.7 PWCOND/gep_x.f90 1.8 | Cleanup of obsolete stuff |
11:15 | kokalj |
GUI/Guib/lib/tclUtils.tcl
1.10 | the ::tclu::scan proc is not exported anymore |
11:12 | kokalj |
GUI/PWgui/make.usage
1.3 | adding description for the pwgui-starkit-vfs target |
11:11 | kokalj |
GUI/PWgui/Makefile
1.6 | updating Makefile: doc/pwdocs/manual/ --> doc/pwdocs/users-guide/ |
2005-10-03 | |||
16:59 | giannozz |
Doc/INPUT_PW
1.42 Doc/users-guide.tex 1.19 | Minor fixes to documentation |
16:44 | giannozz |
PP/chdens.f90
1.50 | First attempt to fix the postprocessing in the parallel case |
16:39 | giannozz |
PH/solve_e.f90
1.35 PH/solve_linter.f90 1.41 | Replace two pointers that ifort doesn't seem to like with allocatable arrays with the "target" option |
2005-10-01 | |||
16:04 | cavazzon |
CPV/chargedensity.f90
1.12 CPV/cpr.f90 1.110 CPV/fpmdpp.f90 1.6 CPV/input.f90 1.89 CPV/main.f90 1.26 CPV/mainvar.f90 1.10 CPV/move_electrons.f90 1.7 CPV/print_out.f90 1.21 Doc/INPUT_CP 1.25 Modules/control_flags.f90 1.46 Modules/input_parameters.f90 1.81 Modules/read_cards.f90 1.51 Modules/read_namelists.f90 1.87 | - fixed a problem with the charge written in restart dir, since vofrho overwrites rhor, what was written in the restart was the potential and not the charge density. - clean-up in input_parameters and INPUT_CP doc |
2005-09-29 | |||
13:17 | ballabio |
Makefile
1.102 make.sys.in 1.22 CPV/Makefile 1.67 install/make.sys.in 1.22 D3/Makefile 1.95 Gamma/Makefile 1.104 PH/Makefile 1.103 PP/Makefile 1.120 PW/Makefile 1.109 PWCOND/Makefile 1.67 atomic/Makefile 1.25 iotk/src/Makefile 1.3 pwtools/Makefile 1.52 upftools/Makefile 1.19 | separated LDFLAGS and LIBS [Gerardo] |
2005-09-28 | |||
17:23 | ballabio |
configure
1.99 configure.ac 1.82 install/configure 1.99 install/configure.ac 1.82 | small change in configure output [Gerardo] |
17:15 | ballabio |
configure.msg.in
1.2 install/configure.msg.in 1.2 | [no log message] |
17:10 | ballabio |
configure
1.98 configure.ac 1.81 configure.msg.in 1.1 install/configure 1.98 install/configure.ac 1.81 install/configure.msg.in 1.1 | moved Espresso-specific stuff from configure to external file configure may now be used also for other projects [Gerardo] |
15:50 | giannozz |
flib/error.f90
1.15 | Small fix in parallel case suggested by P. Cazzato |
2005-09-27 | |||
16:53 | cavazzon |
CPV/Makefile
1.66 CPV/cplib.f90 1.99 | - fix in computation of stress for runs where tpre = .true. and thdyn = .false. |
16:40 | giannozz |
PW/input.f90
1.143 | yet another fix, hopefully the last, for mass conversion ... |
16:34 | giannozz |
PW/input.f90
1.142 | Better fix for unit conversion problem with variable cell dynamics |
15:45 | giannozz |
PW/input.f90
1.141 | Conversion to atomic unit for "amass" was performed twice |
11:07 | ballabio |
configure
1.97 configure.ac 1.80 install/configure 1.97 install/configure.ac 1.80 | added support for g95+mkl (second try) plus some editing to final messages [Gerardo] |
10:29 | ballabio |
configure
1.96 configure.ac 1.79 install/configure 1.96 install/configure.ac 1.79 | added support for g95+mkl [Gerardo] |
06:43 | sbraccia |
Modules/control_flags.f90
1.45 PW/Makefile 1.108 PW/bfgs.f90 1.25 PW/input.f90 1.140 PW/ions.f90 1.7 PW/move_ions.f90 1.50 PW/summary.f90 1.34 | old bfgs algorithm removed. C.S. |
2005-09-26 | |||
15:56 | cavazzon |
Makefile
1.101 README.install_old 1.8 CPV/Makefile 1.65 CPV/cprsub.f90 1.67 CPV/pseudopot.f90 1.23 Doc/CREDITS 1.13 Doc/INPUT_CP 1.24 Doc/INPUT_FPMD 1.11 Doc/README 1.9 Doc/users-guide.tex 1.18 Modules/read_namelists.f90 1.86 | - CP docs revised - CP postprocessing ( cppp.x ) now properly read restart.xml and trajectory files to produce xcrysden files ( .xsf .axsf ) |
11:58 | kokalj |
GUI/PWgui/init.tcl
1.1 GUI/PWgui/pwgui.tcl 1.5 | initialization stuf moved from pwscf.tcl to init.tcl |
11:57 | kokalj |
GUI/PWgui/INSTALL
1.6 | ActiveTcl WEB site update |
11:56 | kokalj |
GUI/PWgui/modules/pw/pw.tcl
1.12 | improving atomic_coordinates validators |
11:54 | kokalj |
GUI/PWgui/doc/pwdocs/Makefile
1.5 | makefile improvement |
11:54 | kokalj |
GUI/PWgui/src/settings.itcl
1.4 | appplication --> application |
11:53 | kokalj |
GUI/PWgui/src/pwscf.itcl
1.6 | "PWSCF User's guide" --> "User's Guide for Quantum-ESPRESSO" |
11:52 | kokalj |
GUI/PWgui/src/run.itcl
1.4 | a few minor changes |
11:46 | kokalj |
GUI/Guib/src/guibKeywords.itcl
1.5 GUI/Guib/ChangeLog 1.12 GUI/Guib/VERSION 1.7 | [no log message] |
11:44 | kokalj |
GUI/Guib/src/guibUtils.itcl
1.1 | this file contains guib general-purpose utility functions |
11:36 | kokalj |
GUI/Guib/src/guib-keywords-def.tcl
1.3 GUI/Guib/src/guib.itcl 1.2 GUI/Guib/src/guibKeywords.itcl 1.4 GUI/Guib/src/keywidgets.itcl 1.2 GUI/Guib/src/moduleObj.itcl 1.6 GUI/Guib/src/optionmenuhelp.itcl 1.2 GUI/Guib/src/radioboxhelp.itcl 1.2 GUI/Guib/src/table.itcl 1.4 GUI/Guib/src/tclIndex 1.7 GUI/Guib/src/validate.itcl 1.3 | adding -varscope option to "module" guib keyword. |
11:35 | kokalj |
GUI/Guib/src/gui.itcl
1.6 | adding "::guib::GUI::addHelp cascade" passibility. Few other minor improvements. |
11:32 | kokalj |
GUI/Guib/lib/tclIndex
1.4 GUI/Guib/src/build.itcl 1.4 | [no log message] |
11:32 | kokalj |
GUI/Guib/lib/tkUtils.tcl
1.5 | improving widgetName, toplevelName functions. tku::errorDialog and tku::warningDialog deprecated, use tclu::errorDialog and tclu::warningDialog instead. Adding tku::exitApp function. |
11:29 | kokalj |
GUI/Guib/lib/tclUtils.tcl
1.9 | adding dummy and several functions for arguments manipulation |
11:26 | kokalj |
GUI/Guib/init.tcl
1.3 | [no log message] |
2005-09-25 | |||
22:59 | cavazzon |
CPV/Makefile
1.64 CPV/fpmdpp.f90 1.5 CPV/input.f90 1.88 Modules/ions_base.f90 1.35 | - CP post processing updated to use iotk - small fix in randpos |
2005-09-24 | |||
14:48 | dalcorso |
PH/solve_linter.f90
1.40 | Bug fix: The recent changes to the conduction band projection was not working with US-PP. |
10:07 | giannozz |
CPV/bessel.f90
1.5 D3/d3_setup.f90 1.16 Gamma/cg_readin.f90 1.29 | Minor changes to error messages |
10:07 | giannozz |
Modules/version.f90
1.8 | Version number updated |
10:06 | giannozz |
examples/README
1.13 atomic_doc/INPUT_LD1 1.20 | Updated |
10:05 | giannozz |
flib/dost.f90
1.4 | Minor changes |
02:49 | sbraccia |
CPV/compute_fes_grads.f90
1.8 PW/compute_fes_grads.f90 1.15 Modules/coarsegrained_vars.f90 1.9 Modules/constraints_module.f90 1.23 | Fixed some bugs in the definition of coordination numbers, IO formats, and metadynamics. C.S. |
02:42 | sbraccia |
Modules/basic_algebra_routines.f90
1.18 Modules/path_base.f90 1.42 Modules/path_opt_routines.f90 1.18 Modules/path_variables.f90 1.19 | Cleanup. C.S. |
2005-09-23 | |||
12:50 | cavazzon |
CPV/cplib.f90
1.98 CPV/cpr.f90 1.109 CPV/cprsub.f90 1.66 CPV/exch_corr.f90 1.21 CPV/fftdrv.f90 1.11 CPV/modules.f90 1.48 CPV/nlcc.f90 1.10 CPV/potentials.f90 1.24 CPV/print_out.f90 1.20 CPV/pseudopot.f90 1.22 CPV/vofrho2.f90 1.10 Modules/cell_base.f90 1.36 | - fix in stress calculation for non linear core correction |
08:59 | giannozz |
PP/pw_export.f90
1.13 | List of g^2 was incorrect in parallel case |
08:57 | giannozz |
GUI/PWgui/modules/ph/ph-event.tcl
1.2 GUI/PWgui/modules/ph/ph-help.tcl 1.2 GUI/PWgui/modules/ph/ph.tcl 1.2 | Phonon GUI updated - some options still not implemented |
2005-09-22 | |||
16:20 | giannozz |
README
1.22 TODO 1.60 configure 1.95 configure.ac 1.78 install/configure 1.95 install/configure.ac 1.78 | Final output of configure is somewhat less confusing |
14:03 | giannozz |
PW/stres_knl.f90
1.13 PW/stres_us.f90 1.18 | In parallel executoin, an unitialized variable was added to nonlocal stress leading to incorrect results on at least some machines (found by Paolo Cazzato) |
2005-09-21 | |||
23:54 | sbraccia |
iotk/Makefile
1.3 iotk/OPTIONS 1.2 iotk/src/Makefile 1.2 | Modifications to the iotk makefiles to include additional tools (thanks to Andrea Ferretti). C.S. |
23:38 | sbraccia |
PW/compute_fes_grads.f90
1.14 | Fixed small bug in metadynamics. C.S. |
18:02 | sbraccia |
PW/compute_fes_grads.f90
1.13 CPV/compute_fes_grads.f90 1.7 Modules/coarsegrained_vars.f90 1.8 | Improved the output format and the restart procedure for meta-dynamics. C.S. |
16:36 | sbraccia |
Doc/INPUT_CP
1.23 Doc/INPUT_FPMD 1.10 Doc/INPUT_PW 1.41 Modules/read_cards.f90 1.50 Modules/constraints_module.f90 1.22 | Constraints reorganised (the indexes have been modified). Doc updated. C.S. |
2005-09-20 | |||
21:50 | sbraccia |
examples/example17/run_example
1.7 examples/example17/reference/H2+H.axsf 1.8 examples/example17/reference/H2+H.dat 1.9 examples/example17/reference/H2+H.int 1.8 examples/example17/reference/H2+H.out 1.11 examples/example17/reference/H2+H.path 1.7 examples/example17/reference/H2+H.xyz 1.8 examples/example17/reference/asymmetric_H2+H.axsf 1.9 examples/example17/reference/asymmetric_H2+H.dat 1.9 examples/example17/reference/asymmetric_H2+H.int 1.9 examples/example17/reference/asymmetric_H2+H.out 1.11 examples/example17/reference/asymmetric_H2+H.path 1.7 examples/example17/reference/asymmetric_H2+H.xyz 1.9 examples/example17/reference/symmetric_H2+H.axsf 1.8 examples/example17/reference/symmetric_H2+H.dat 1.9 examples/example17/reference/symmetric_H2+H.int 1.8 examples/example17/reference/symmetric_H2+H.out 1.11 examples/example17/reference/symmetric_H2+H.path 1.7 examples/example17/reference/symmetric_H2+H.xyz 1.8 | NEB example updated. C.S. |
20:54 | sbraccia |
Modules/input_parameters.f90
1.80 Doc/INPUT_PW 1.40 GUI/PWgui/modules/pw/pw-event.tcl 1.6 GUI/PWgui/modules/pw/pw-help.tcl 1.12 GUI/PWgui/modules/pw/pw.tcl 1.11 | GUI and documentation updated to reflect the new input. C.S. |
19:31 | sbraccia |
CPV/compute_fes_grads.f90
1.6 PW/compute_fes_grads.f90 1.12 | Metadynamics output modified. C.S. |
15:17 | sbraccia |
CPV/compute_fes_grads.f90
1.5 CPV/cprstart.f90 1.34 CPV/input.f90 1.87 CPV/stop_run.f90 1.4 Modules/coarsegrained_vars.f90 1.7 Modules/input_parameters.f90 1.79 Modules/io_files.f90 1.23 Modules/read_namelists.f90 1.85 PW/compute_fes_grads.f90 1.11 PW/input.f90 1.139 PW/pwscf.f90 1.35 PW/stop_run.f90 1.3 | First experimental version of the Laio-Parrinello metadynamics. This implementation is compatible with both PWscf and CP. Examples and documentation will follow. C.S. |
12:58 | cavazzon |
pwtools/bands_FS.f
1.2 | - Workaround: PGI compiler 6.0.1 doesn't like open do construct like do enddo substituted with do while( .true. ) end do |
10:35 | giannozz |
GUI/PWgui/modules/atomic/atomic-help.tcl
1.2 GUI/PWgui/modules/atomic/atomic.tcl 1.3 | Help completed for ld1 GUI |
02:27 | sbraccia |
examples/example04/reference/si.md2.out
1.9 examples/example04/reference/si.md2_G3X.out 1.9 examples/example04/reference/si.md8.out 1.9 | Output updated. C.S. |
02:21 | sbraccia |
PW/dynamics.f90
1.45 examples/example03/reference/al001.mm.out 1.11 | Another small modification of output format. C.S. |
2005-09-19 | |||
23:27 | sbraccia |
examples/example03/run_example
1.5 examples/example03/reference/al001.mm.out 1.10 examples/example03/reference/al001.rx.out 1.10 examples/example03/reference/co.rx.out 1.9 | Example updated. C.S. |
22:06 | sbraccia |
PW/dynamics.f90
1.44 PW/read_conf_from_file.f90 1.13 | Small modifications of the output format (some space was missing). C.S. |
18:19 | sbraccia |
PW/dynamics.f90
1.43 | Minor modifications to Verlet dynamics. C.S. |
03:30 | sbraccia |
PP/postproc.f90
1.20 | Bug fix: clean_pw requires a non optional input variable (logical). C.S. |
2005-09-18 | |||
23:49 | cavazzon |
Makefile
1.100 README 1.21 README.cvs 1.7 README.install 1.18 release.sh 1.12 CPV/Makefile 1.63 CPV/cp_restart.f90 1.28 CPV/cplib.f90 1.97 CPV/cpr.f90 1.108 CPV/cprstart.f90 1.33 CPV/environment.f90 1.12 CPV/exch_corr.f90 1.20 CPV/get_cp.f90 1.2 CPV/get_fpmd.f90 1.2 CPV/init.f90 1.20 CPV/input.f90 1.86 CPV/print_out.f90 1.19 CPV/pseudopot.f90 1.21 Modules/input_parameters.f90 1.78 Modules/read_namelists.f90 1.84 examples/example19/README 1.3 examples/example19/run_example 1.4 examples/example20/README 1.3 examples/example20/run_example 1.4 examples/example21/README 1.4 examples/example21/run_example 1.7 | - Executable fpmd.x no more built, new calculation "fpmd" added, to execute cp.x with fpmd flavour - stress for LSD calculation fixed ( but more test required ) |
23:10 | sbraccia |
PW/compute_fes_grads.f90
1.10 CPV/compute_fes_grads.f90 1.4 CPV/cpr.f90 1.107 CPV/cprstart.f90 1.32 CPV/input.f90 1.85 CPV/main_loops.f90 1.14 Modules/coarsegrained_vars.f90 1.6 | Clean-up of the code for the calculation of free-energy barriers. C.S. |
2005-09-17 | |||
04:04 | sbraccia |
Doc/INPUT_PW
1.39 | Doc updated. C.S. |
02:41 | sbraccia |
CPV/cp_restart.f90
1.27 | XML restart file: the pseudopotential filenames were not read. C.S. |
02:35 | sbraccia |
CPV/compute_fes_grads.f90
1.3 CPV/cpr.f90 1.106 Modules/coarsegrained_vars.f90 1.5 Modules/constraints_module.f90 1.21 Modules/path_io_routines.f90 1.27 Modules/path_opt_routines.f90 1.17 Modules/read_cards.f90 1.49 PW/compute_fes_grads.f90 1.9 PW/compute_scf.f90 1.39 PW/dynamics.f90 1.42 PW/move_ions.f90 1.49 PW/pwscf.f90 1.34 | Extensive clean-up and reorganisation of the routines for the calculation of potential energy and free-energy barriers. C.S. |
02:14 | sbraccia |
Modules/bfgs_module.f90
1.44 Modules/control_flags.f90 1.44 Modules/input_parameters.f90 1.77 Modules/read_namelists.f90 1.83 PW/input.f90 1.138 | Fixed some errors in the BFGS relaxations that were mkaing the algorithm to fail for some nasty system. |
2005-09-15 | |||
17:31 | giannozz |
Doc/INPUT_PP
1.4 Doc/README 1.8 Doc/users-guide.tex 1.17 PP/chdens.f90 1.49 | Defaults updated to prevent problem if namelist &plot is present but empty Documentation updated |
16:51 | cavazzon |
CPV/cp_fpmd.f90
1.23 CPV/cprstart.f90 1.31 CPV/fromscra.f90 1.19 CPV/main.f90 1.25 CPV/main_loops.f90 1.13 CPV/potentials.f90 1.23 CPV/pseudopot.f90 1.20 CPV/restart_sub.f90 1.27 CPV/rundiis.f90 1.15 CPV/waveinit.f90 1.10 clib/memstat.c 1.10 | - more CP/FPMD merging - clean-up |
15:28 | giannozz |
PP/chdens.f90
1.48 PP/cube.f90 1.7 | - xlf doesn't like the syntax used to initialise arrays of strings - gaussian cube format assumed nr1=nrx1 and so on |
15:14 | sbraccia |
Modules/parser.f90
1.18 | Bug fix in delete_if_present: only ionode has to remove the file. C.S. |
2005-09-14 | |||
17:25 | giannozz |
GUI/PWgui/ChangeLog
1.15 | Updated |
17:24 | giannozz |
GUI/PWgui/doc/pwdocs/Makefile
1.4 GUI/PWgui/modules/pp/pp-event.tcl 1.3 GUI/PWgui/modules/pp/pp-help.tcl 1.3 GUI/PWgui/modules/pp/pp.tcl 1.4 GUI/PWgui/src/pwscf.itcl 1.5 | GUI updated to reflect new input of pp.x - chdens.x input removed, documentation (marginally) updated |
14:19 | giannozz |
examples/example16/run_example
1.5 examples/example16/reference/AlAs110.pp_stm+.out 1.6 examples/example16/reference/AlAs110.pp_stm-.out 1.6 examples/example16/reference/AlAs110re.scf.out 1.9 | Example updated |
13:54 | giannozz |
PH/elphon.f90
1.21 PW/atomic_rho.f90 1.20 PW/efermig.f90 1.11 PW/efermit.f90 1.11 PW/electrons.f90 1.90 PW/gweights.f90 1.8 PW/set_rhoc.f90 1.18 PW/tweights.f90 1.9 | Do not stop if Fermi energy cannot be calculated in a non scf run: just issue a warning and continue Minor output changes |
13:46 | giannozz |
examples/example05/reference/si.chdens.out
1.6 examples/example05/reference/si.pp_rho.out 1.7 | Examples updated |
12:48 | giannozz |
PP/chdens.f90
1.47 PP/plot_io.f90 1.12 PP/postproc.f90 1.19 | More tweaking with post-processing |
2005-09-13 | |||
20:30 | giannozz |
Doc/INPUT_CHDENS
1.7 Doc/INPUT_PP 1.3 PP/Makefile 1.119 PP/chdens.f90 1.46 PP/postproc.f90 1.18 PW/clean_pw.f90 1.26 examples/example05/README 1.3 examples/example05/run_example 1.4 examples/example16/README 1.2 examples/example16/run_example 1.4 | chdens.x merged into pp.x - all functionalities are still there and it is still possible to do the two steps independently. The output is basically the sum of the two outputs with minor differences. Documentation and examples updated, GUI not yet. |
13:54 | kokalj |
GUI/PWgui/modules/atomic/atomic.tcl
1.2 GUI/PWgui/modules/atomic/atomic-event.tcl 1.2 | Elaborating a bit on Paolo's coding. In particular, making pages and event handlers ... |
13:22 | giannozz |
atomic/elsd.f90
1.8 atomic/elsdps.f90 1.9 | Long do-loop reshuffled to prevent g95 optimisation bug |
09:33 | giannozz |
examples/example01/reference/al.band.david.out
1.10 examples/example01/reference/al.scf.david.out 1.8 examples/example01/reference/cu.band.david.out 1.10 examples/example01/reference/cu.scf.david.out 1.8 examples/example01/reference/ni.band.david.out 1.10 examples/example01/reference/ni.scf.david.out 1.8 examples/example01/reference/si.band.david.out 1.10 examples/example01/reference/si.scf.david.out 1.8 examples/example02/reference/c.scf.out 1.8 examples/example02/reference/ni.nscf.out 1.8 examples/example02/reference/ni.scf.out 1.8 examples/example02/reference/si.nscfX.out 1.8 examples/example02/reference/si.nscfXsingle.out 1.8 examples/example02/reference/si.scf.out 1.8 examples/example03/reference/al001.mm.out 1.9 examples/example03/reference/al001.rx.out 1.9 examples/example04/reference/si.md2.out 1.8 examples/example04/reference/si.md2_G3X.out 1.8 examples/example04/reference/si.md8.out 1.8 examples/example05/reference/si.band.out 1.8 examples/example05/reference/si.scf.out 1.8 examples/example06/reference/alas.ph.out 1.7 examples/example06/reference/alas.scf.out 1.9 examples/example07/reference/al.nscf.out 1.8 examples/example07/reference/al.nscf2.out 1.8 examples/example07/reference/al.scf.out 1.8 examples/example08/reference/ni.dos.out 1.8 examples/example08/reference/ni.scf.out 1.8 examples/example10/reference/BP.out 1.8 examples/example10/reference/chg.out 1.8 examples/example11/reference/O.out 1.9 examples/example11/reference/al.out 1.8 examples/example12/reference/AlwireH.scf.out 1.8 examples/example12/reference/al.scf.out 1.8 examples/example12/reference/alwire.scf.out 1.8 examples/example12/reference/alwire1.scf.out 1.4 examples/example12/reference/ni.scf.out 1.8 examples/example13/reference/cu.band.out 1.9 examples/example13/reference/cu.scf.out 1.8 examples/example13/reference/fe.angl.out 1.9 examples/example13/reference/fe.band.out 1.9 examples/example13/reference/fe.pen.out 1.10 examples/example13/reference/fe.scf.out 1.9 examples/example13/reference/fe.total.out 1.6 examples/example13/reference/ni.band.out 1.9 examples/example13/reference/ni.scf.out 1.9 examples/example13/reference/o2.relax.out 1.10 examples/example14/reference/si.nscf.out 1.7 examples/example14/reference/si.scf.out 1.7 examples/example15/reference/alas.scf.out 1.8 examples/example16/reference/AlAs110re.nonscf.out 1.8 examples/example16/reference/AlAs110re.scf.out 1.8 examples/example22/reference/pt.nscf.out 1.10 examples/example22/reference/pt.scf.out 1.10 examples/example22/reference/pt.tet.out 1.5 examples/example24/reference/quartz.scf.out 1.6 examples/example25/reference/feo_LDA.out 1.6 examples/example25/reference/feo_LDA_again.out 1.6 examples/example25/reference/feo_standard.out 1.6 examples/example25/reference/feo_user_ns.out 1.6 examples/example25/reference/feo_wannier.out 1.6 | Examples updated in oprder to reflect new output |
09:27 | giannozz |
examples/example18/reference/new1.out
1.8 examples/example18/reference/new3.out 1.8 examples/example18/reference/new4.out 1.8 | Examples updated to refelect new output |
09:06 | giannozz |
examples/example09/reference/sih4.dyn.out
1.6 | Examples updated to reflect new output |
09:02 | giannozz |
examples/example23/reference/h2o.efield.out
1.8 examples/example23/reference/h2o.wannier.out 1.8 | Examples updated to reflect new output |
08:51 | giannozz |
examples/example25/reference/feo_LDA.out
1.5 examples/example25/reference/feo_LDA_again.out 1.5 examples/example25/reference/feo_standard.out 1.5 examples/example25/reference/feo_user_ns.out 1.5 examples/example25/reference/feo_wannier.out 1.5 | Examples uodated to reflect new output |
08:47 | giannozz |
examples/example27/reference/new1.out
1.4 | Examples updated |
2005-09-12 | |||
17:13 | giannozz |
GUI/PWgui/modules/atomic/atomic-event.tcl
1.1 GUI/PWgui/modules/atomic/atomic-help.tcl 1.1 GUI/PWgui/modules/atomic/atomic.tcl 1.1 GUI/PWgui/modules/atomic/commands.tcl 1.1 GUI/PWgui/VERSION 1.9 GUI/PWgui/src/pwscf.itcl 1.4 | First attempt, not yet completely working, of a GUI for the atomic code |
2005-09-11 | |||
00:50 | sbraccia |
CPV/compute_fes_grads.f90
1.2 CPV/compute_scf.f90 1.17 CPV/cpr.f90 1.105 CPV/cpr_mod.f90 1.13 CPV/init_run.f90 1.8 CPV/input.f90 1.84 CPV/path_routines.f90 1.12 Modules/coarsegrained_vars.f90 1.4 Modules/ions_base.f90 1.34 Modules/path_formats.f90 1.11 Modules/path_reparametrisation.f90 1.4 Modules/path_variables.f90 1.18 Modules/read_cards.f90 1.48 PW/compute_fes_grads.f90 1.8 | NEB clean-up; fixed some bugs in the CP implementation. C.S. |
2005-09-09 | |||
21:37 | umari |
Modules/energies.f90
1.15 | removed re-definition of eht in subroutine print_energy
it caused the appearance of 'electrostati energy = 0.00'
in output file P. U. |
10:58 | giannozz |
pwtools/matdyn.f90
1.26 | Correct or less strange, normalisation for phonon DOS |
2005-09-07 | |||
15:33 | cavazzon |
CPV/smcp.f90
1.42 Doc/smd.tex 1.1 examples/example26/README 1.3 examples/example26/run_example 1.2 examples/example26/reference/smd1.out 1.2 examples/example26/reference/smd2.out 1.2 examples/example26/reference/smd3.out 1.2 examples/example26/reference/smd4.out 1.2 examples/example26/reference/smd5.out 1.2 examples/example26/reference/smd6.out 1.2 examples/example26/reference/smd7.out 1.2 | - SMD example and documentation updated. Thanks to Yosuke Kanai |
15:06 | giannozz |
PWCOND/cond_out.f90
1.3 PWCOND/local.f90 1.10 | Printout restored to its correct value |
2005-09-06 | |||
17:33 | giannozz |
examples/example21/reference/h2o-32.out
1.3 examples/example21/reference/h2o-64.out 1.2 | Examples updated to reflect new ouput |
16:06 | giannozz |
examples/example23/reference/h2o.efield.out
1.7 examples/example23/reference/h2o.wannier.out 1.7 | Exampl updated to reflect new output |
14:29 | giannozz |
examples/example18/reference/new1.out
1.7 examples/example18/reference/new2.out 1.7 examples/example18/reference/new3.out 1.7 examples/example18/reference/new4.out 1.7 | Examples updated to reflect new output |
14:25 | giannozz |
examples/example20/reference/nh3.out
1.8 examples/example19/reference/h2o-mol1.out 1.9 examples/example19/reference/h2o-mol2.out 1.10 examples/example19/reference/h2o-mol3.out 1.10 | Examples updated to reflect new output |
14:15 | giannozz |
examples/example27/reference/new1.out
1.3 | Examples updated to reflect new output |
10:24 | cavazzon |
CPV/smcp.f90
1.41 | - bug fix, rhoc was allocated two times |
09:27 | cavazzon |
CPV/cp_fpmd.f90
1.22 CPV/input.f90 1.83 CPV/pseudopot.f90 1.19 CPV/smd.f90 1.19 Modules/input_parameters.f90 1.76 Modules/read_namelists.f90 1.82 | - added input parameter "refg" in the control namelist to set the accurancy of the pseudopotential table for CP/FPMD (default values = 0.05Ryd) mmx now is calculated depending on refg and ecutrho |
00:52 | sbraccia |
Modules/xml_io_base.f90
1.8 CPV/cp_restart.f90 1.26 | Fixed some problems with the xml restart. Added some other variables to the xml file. C.S. |
2005-09-02 | |||
16:51 | umari |
PW/pw_restart.f90
1.9 | Eliminated double declaration: USE wvfct, ONLY : et, wg, nbnd in order to compile on alpha P.U. |
16:37 | umari |
Modules/wavefunctions.f90
1.7 | Just changed
< USE kinds, ONLY : DP
---
> USE kinds, ONLY : DP, DP
in order to compile on alpha P.U. |
16:36 | umari |
Modules/ions_nose.f90
1.3 | Just changed the order in which variables are defined, in order to compile on alpha P. U. |
07:37 | dalcorso |
PW/potinit.f90
1.33 | Small change. Magnetization is printed only when calculated. |
2005-09-01 | |||
15:10 | umari |
PW/h_epsi_her.f90
1.4 | Done some cleaning: italian to english P. U. |
2005-08-31 | |||
15:28 | sbraccia |
Doc/INPUT_CP
1.22 Doc/README.WANNIER 1.2 | Documentation of wannier stuff updated. Obsolescent README.WANNIER file removed. C.S. |
14:57 | giannozz |
examples/example08/README
1.2 examples/example08/run_example 1.5 | Example for Fermi Surface plot added to example 8 |
09:19 | cavazzon |
PW/allocate_nlpot.f90
1.29 PW/atomic_wfc.f90 1.14 PW/init_us_2.f90 1.13 PW/qvan2.f90 1.15 | - few implicit real to integer type conversion made explicit pointed out by A.Ferretti |
03:19 | sbraccia |
PW/gk_sort.f90
1.14 | oops ... C.S. |
2005-08-30 | |||
21:10 | sbraccia |
Modules/xml_io_base.f90
1.7 PW/allocate_nlpot.f90 1.28 PW/gk_sort.f90 1.13 PW/pw_restart.f90 1.8 PW/read_file.f90 1.23 D3/Makefile 1.94 Gamma/Makefile 1.103 PP/Makefile 1.118 | Some cleanup of the xml punch file: now the pseudopotential is properly written and read. Added some consistency checks. Postprocessing programs not yet working (at least not all of them). C.S. |
16:35 | giannozz |
pwtools/Makefile
1.51 pwtools/bands_FS.f 1.1 pwtools/kvecs_FS.f 1.1 pwtools/matdyn.f90 1.25 | Added auxiliary codes by Eyvaz Isaev for Fermi energy visualisation |
16:27 | giannozz |
PW/data_structure.f90
1.22 atomic/atomic_paw.f90 1.5 atomic/compute_phi.f90 1.12 atomic/find_qi.f90 1.7 atomic/gener_pseudo.f90 1.16 atomic/run_pseudo.f90 1.11 atomic/scf.f90 1.10 atomic/set_rho_core.f90 1.10 Modules/constraints_module.f90 1.20 Modules/read_namelists.f90 1.81 PH/add_for_charges.f90 1.10 PH/phq_setup.f90 1.22 PH/psidspsi.f90 1.10 PP/add_shift_cc.f90 1.4 PP/do_initial_state.f90 1.5 PP/elf.f90 1.18 PP/punch_plot.f90 1.26 PW/davcio.f90 1.8 PW/dynamics.f90 1.41 PW/gk_sort.f90 1.12 PW/input.f90 1.137 PW/mix_pot.f90 1.10 PW/mix_rho.f90 1.48 PW/restart_in_electrons.f90 1.13 PW/restart_in_ions.f90 1.16 PW/setup.f90 1.66 PW/stress.f90 1.13 PW/upf_to_internal.f90 1.18 | error (..., -1) => infomsg |
15:11 | giannozz |
Doc/BUGS
1.23 Doc/CREDITS 1.12 Doc/INPUT_RAM 1.4 Doc/README 1.7 Doc/iotk_manual.txt 1.2 Doc/users-guide.tex 1.16 | Various updates to dcumentation INPUT_RAM removed: refers to an obsolete code iotk_manual.txt removed: iotk has its own documentation |
14:12 | umari |
Modules/Makefile
1.61 | added dependencies P.U. |
10:36 | cavazzon |
CPV/cp_restart.f90
1.25 iotk/README 1.2 iotk/TODO 1.2 iotk/doc/manual.txt 1.2 iotk/src/iotk_attr+CHARACTER1_0.f90 1.2 iotk/src/iotk_attr+COMPLEX1_0.f90 1.3 iotk/src/iotk_attr+COMPLEX1_3.f90 1.2 iotk/src/iotk_attr+COMPLEX2_0.f90 1.3 iotk/src/iotk_attr+COMPLEX2_3.f90 1.2 iotk/src/iotk_attr+INTEGER1_0.f90 1.2 iotk/src/iotk_attr+INTEGER1_3.f90 1.2 iotk/src/iotk_attr+INTEGER2_0.f90 1.2 iotk/src/iotk_attr+INTEGER2_3.f90 1.2 iotk/src/iotk_attr+LOGICAL1_0.f90 1.2 iotk/src/iotk_attr+LOGICAL1_3.f90 1.2 iotk/src/iotk_attr+LOGICAL2_0.f90 1.2 iotk/src/iotk_attr+LOGICAL2_3.f90 1.2 iotk/src/iotk_attr+REAL1_0.f90 1.2 iotk/src/iotk_attr+REAL1_3.f90 1.2 iotk/src/iotk_attr+REAL2_0.f90 1.2 iotk/src/iotk_attr+REAL2_3.f90 1.2 iotk/src/iotk_attr.spp 1.2 iotk/src/iotk_base.f90 1.2 iotk/src/iotk_base.spp 1.2 iotk/src/iotk_dat+CHARACTER1_0.f90 1.2 iotk/src/iotk_dat+CHARACTER1_3.f90 1.2 iotk/src/iotk_dat+COMPLEX1_0.f90 1.2 iotk/src/iotk_dat+COMPLEX1_3.f90 1.2 iotk/src/iotk_dat+COMPLEX2_0.f90 1.2 iotk/src/iotk_dat+COMPLEX2_3.f90 1.2 iotk/src/iotk_dat+INTEGER1_0.f90 1.2 iotk/src/iotk_dat+INTEGER1_3.f90 1.2 iotk/src/iotk_dat+INTEGER2_0.f90 1.2 iotk/src/iotk_dat+INTEGER2_3.f90 1.2 iotk/src/iotk_dat+LOGICAL1_0.f90 1.2 iotk/src/iotk_dat+LOGICAL1_3.f90 1.2 iotk/src/iotk_dat+LOGICAL2_0.f90 1.2 iotk/src/iotk_dat+LOGICAL2_3.f90 1.2 iotk/src/iotk_dat+REAL1_0.f90 1.2 iotk/src/iotk_dat+REAL1_3.f90 1.2 iotk/src/iotk_dat+REAL2_0.f90 1.2 iotk/src/iotk_dat+REAL2_3.f90 1.2 iotk/src/iotk_dat.spp 1.2 iotk/src/iotk_dat_interf.f90 1.2 iotk/src/iotk_dat_interf.spp 1.2 iotk/src/iotk_error.spp 1.2 iotk/src/iotk_files.spp 1.2 iotk/src/iotk_fmt.f90 1.2 iotk/src/iotk_fmt.spp 1.2 iotk/src/iotk_fmt_interf.f90 1.2 iotk/src/iotk_fmt_interf.spp 1.2 iotk/src/iotk_misc.f90 1.2 iotk/src/iotk_misc.spp 1.2 iotk/src/iotk_misc_interf.f90 1.2 iotk/src/iotk_misc_interf.spp 1.2 iotk/src/iotk_module.f90 1.2 iotk/src/iotk_module.spp 1.2 iotk/src/iotk_scan.spp 1.2 iotk/src/iotk_str.f90 1.2 iotk/src/iotk_str.spp 1.2 iotk/src/iotk_str_interf.f90 1.2 iotk/src/iotk_str_interf.spp 1.2 iotk/src/iotk_unit.spp 1.2 iotk/src/iotk_write.spp 1.2 iotk/src/iotk_xtox.spp 1.2 iotk/src/test.f90 1.2 | - iotk library updated to the last stable version ( 1.0.1 ) - small fix in cp_restart, reading occupation when restarting from a PW run |
2005-08-29 | |||
20:29 | sbraccia |
Modules/xml_io_base.f90
1.6 PW/openfil.f90 1.23 PW/pw_restart.f90 1.7 PW/read_file.f90 1.22 PW/restart.f90 1.52 flib/error.f90 1.14 CPV/cp_restart.f90 1.24 D3/Makefile 1.93 PP/Makefile 1.117 PWCOND/Makefile 1.66 | More merge between xml routines used by cp/fpmd and pwscf. Many fixes in the pwscf set of drivers that read the xml punch file. Now the postprocessing codes that use the read_file routine to read the punch file should work (please check). C.S. |
10:11 | giannozz |
pwtools/rigid.f90
1.18 | Added message explaining why there is no LO-TO splitting |
08:34 | giannozz |
CPV/errore.f90
1.9 | [no log message] |
2005-08-28 | |||
14:09 | giannozz |
CPV/adjef.f90
1.7 CPV/atoms_type.f90 1.8 CPV/band_type.f90 1.3 CPV/berryion.f90 1.7 CPV/bessel.f90 1.4 CPV/bforceion.f90 1.6 CPV/brillouin.f90 1.7 CPV/cg.f90 1.8 CPV/cg_sub.f90 1.16 CPV/cglib.f90 1.8 CPV/chargedensity.f90 1.11 CPV/chargemix.f90 1.5 CPV/chi2.f90 1.6 CPV/compute_scf.f90 1.16 CPV/cp_emass.f90 1.4 CPV/cp_fpmd.f90 1.21 CPV/cp_restart.f90 1.23 CPV/cplib.f90 1.96 CPV/cplib_meta.f90 1.4 CPV/cpr.f90 1.104 CPV/cpr_mod.f90 1.12 CPV/cprsub.f90 1.65 CPV/crayfft.f90 1.7 CPV/dforceb.f90 1.5 CPV/diis.f90 1.10 CPV/dipol_matrix.f90 1.4 CPV/efield.f90 1.7 CPV/eigs0.f90 1.5 CPV/eigsp.f90 1.5 CPV/electrons.f90 1.12 CPV/emptystates.f90 1.13 CPV/ensemble_dft.f90 1.9 CPV/enthropy.f90 1.4 CPV/environment.f90 1.11 CPV/exch_corr.f90 1.19 CPV/fft.f90 1.12 CPV/fftdrv.f90 1.10 CPV/fields_type.f90 1.3 CPV/fnl.f90 1.5 CPV/forceconv.f90 1.4 CPV/forces.f90 1.12 CPV/fpmdpp.f90 1.4 CPV/fromscra.f90 1.18 CPV/geninv.f90 1.4 CPV/greenf.f90 1.3 CPV/gsmesh.f90 1.9 CPV/gtable.f90 1.4 CPV/guess.f90 1.8 CPV/indices.f90 1.5 CPV/init.f90 1.19 CPV/init_run.f90 1.7 CPV/input.f90 1.82 CPV/interfaces.f90 1.3 CPV/ions.f90 1.20 CPV/ions_positions.f90 1.4 CPV/ksstates.f90 1.12 CPV/main.f90 1.24 CPV/main_loops.f90 1.12 CPV/mainvar.f90 1.9 CPV/metaxc.f90 1.3 CPV/miller.f90 1.5 CPV/modules.f90 1.47 CPV/move_electrons.f90 1.6 CPV/nl.f90 1.12 CPV/nl_base.f90 1.7 CPV/nlcc.f90 1.9 CPV/optical.f90 1.10 CPV/ortho.f90 1.10 CPV/ortho_base.f90 1.6 CPV/para.f90 1.40 CPV/path_routines.f90 1.11 CPV/periodic.f90 1.6 CPV/phasefactor.f90 1.8 CPV/polarization.f90 1.4 CPV/potentials.f90 1.22 CPV/print_out.f90 1.18 CPV/pseudo_base.f90 1.10 CPV/pseudopot.f90 1.18 CPV/qmatrixd.f90 1.5 CPV/qqberry.f90 1.7 CPV/read_pseudo.f90 1.40 CPV/redis.f90 1.6 CPV/restart.f90 1.63 CPV/restart_sub.f90 1.26 CPV/runcg.f90 1.14 CPV/runcg_ion.f90 1.11 CPV/runcp.f90 1.15 CPV/rundiis.f90 1.14 CPV/runsd.f90 1.11 CPV/scalapack.f90 1.4 CPV/smcp.f90 1.40 CPV/smd.f90 1.18 CPV/smd_modules.f90 1.7 CPV/smlam.f90 1.7 CPV/spharmonic.f90 1.7 CPV/spline.f90 1.5 CPV/stress.f90 1.17 CPV/turbo.f90 1.5 CPV/util.f90 1.3 CPV/vanderwaals.f90 1.4 CPV/vofrho2.f90 1.9 CPV/wannier.f90 1.21 CPV/wannier_base.f90 1.5 CPV/wave.f90 1.12 CPV/waveinit.f90 1.9 CPV/wf.f90 1.25 CPV/wrapper.f90 1.8 D3/ch_psi_all2.f90 1.7 D3/d0rhod2v.f90 1.17 D3/d2mxc.f90 1.4 D3/d3_exc.f90 1.15 D3/d3_init.f90 1.14 D3/d3_setup.f90 1.15 D3/d3_summary.f90 1.15 D3/d3_symdyn.f90 1.8 D3/d3_symdynph.f90 1.7 D3/d3_valence.f90 1.9 D3/d3com.f90 1.7 D3/d3dyn_cc.f90 1.9 D3/d3ionq.f90 1.9 D3/d3matrix.f90 1.7 D3/d3toten.f90 1.16 D3/d3vrho.f90 1.15 D3/davcio_drho2.f90 1.12 D3/dpsi_corr.f90 1.5 D3/dpsidpsidv.f90 1.9 D3/dpsidvdpsi.f90 1.10 D3/dqrhod2v.f90 1.16 D3/drho_cc.f90 1.6 D3/drho_drc.f90 1.13 D3/drhod2v.f90 1.6 D3/dvdpsi.f90 1.11 D3/dvscf.f90 1.9 D3/gen_dpdvp.f90 1.10 D3/incdrhoscf2.f90 1.13 D3/openfild3.f90 1.12 D3/psymd0rho.f90 1.8 D3/qstar_d3.f90 1.8 D3/rotate_and_add_d3.f90 1.6 D3/set_d3irr.f90 1.8 D3/set_efsh.f90 1.10 D3/set_sym_irr.f90 1.11 D3/sgama_d3.f90 1.6 D3/solve_linter_d3.f90 1.14 D3/sym_def1.f90 1.8 D3/symd0rho.f90 1.8 D3/trntnsc_3.f90 1.6 D3/w_1gauss.f90 1.5 D3/write_d3dyn.f90 1.4 D3/writed3dyn_5.f90 1.8 Gamma/a_h.f90 1.14 Gamma/cg_readin.f90 1.28 Gamma/cg_setup.f90 1.20 Gamma/cg_setupdgc.f90 1.6 Gamma/cgcom.f90 1.11 Gamma/cgsolve.f90 1.10 Gamma/d2ion.f90 1.10 Gamma/dgcxc.f90 1.5 Gamma/dgcxc_spin.f90 1.5 Gamma/dgradcorr.f90 1.8 Gamma/dielec.f90 1.9 Gamma/dmxc.f90 1.5 Gamma/drhodv.f90 1.6 Gamma/dvb_cc.f90 1.5 Gamma/dvpsi_e.f90 1.17 Gamma/dvpsi_kb.f90 1.18 Gamma/dyndiar.f90 1.9 Gamma/dynmat_init.f90 1.6 Gamma/dynmatcc.f90 1.12 Gamma/generate_dynamical_matrix.f90 1.6 Gamma/generate_effective_charges.f90 1.7 Gamma/h_h.f90 1.11 Gamma/phcg.f90 1.9 Gamma/pw_dot.f90 1.8 Gamma/rhod2vkb.f90 1.15 Gamma/solve_e.f90 1.14 Gamma/solve_ph.f90 1.17 Gamma/zvscal.f90 1.3 Modules/atom.f90 1.3 Modules/autopilot.f90 1.3 Modules/basic_algebra_routines.f90 1.17 Modules/bfgs_module.f90 1.43 Modules/cell_base.f90 1.35 Modules/check_stop.f90 1.8 Modules/clocks.f90 1.15 Modules/coarsegrained_vars.f90 1.3 Modules/constants.f90 1.15 Modules/constraints_module.f90 1.19 Modules/control_flags.f90 1.43 Modules/electrons_base.f90 1.17 Modules/energies.f90 1.14 Modules/fft_base.f90 1.25 Modules/fft_scalar.f90 1.31 Modules/griddim.f90 1.10 Modules/input_parameters.f90 1.75 Modules/io_base.f90 1.34 Modules/ions_base.f90 1.33 Modules/ions_nose.f90 1.2 Modules/kind.f90 1.6 Modules/mp.f90 1.13 Modules/mp_buffers.f90 1.7 Modules/mp_wave.f90 1.11 Modules/parallel_types.f90 1.4 Modules/path_base.f90 1.41 Modules/path_io_routines.f90 1.26 Modules/path_opt_routines.f90 1.16 Modules/path_reparametrisation.f90 1.3 Modules/path_variables.f90 1.17 Modules/printout_base.f90 1.11 Modules/pseudo_types.f90 1.10 Modules/pseudodata.f90 1.3 Modules/ptoolkit.f90 1.14 Modules/read_namelists.f90 1.80 Modules/readpseudo.f90 1.12 Modules/recvec.f90 1.17 Modules/shmem_include.f90 1.3 Modules/sic.f90 1.3 Modules/smallbox.f90 1.6 Modules/splinelib.f90 1.2 Modules/stick_base.f90 1.17 Modules/timestep.f90 1.3 Modules/uspp.f90 1.15 Modules/wave_base.f90 1.11 Modules/wavefunctions.f90 1.6 Modules/xml_io_base.f90 1.5 PH/add_dkmds.f90 1.10 PH/add_for_charges.f90 1.9 PH/add_zstar_ue.f90 1.11 PH/add_zstar_ue_us.f90 1.9 PH/addcore.f90 1.10 PH/adddvepsi_us.f90 1.10 PH/adddvscf.f90 1.9 PH/addnlcc.f90 1.10 PH/addnlcc_zstar_eu_us.f90 1.7 PH/addusdbec.f90 1.10 PH/addusddens.f90 1.15 PH/addusddense.f90 1.10 PH/addusdynmat.f90 1.11 PH/addusldos.f90 1.12 PH/cft_wave.f90 1.2 PH/cg_psi.f90 1.6 PH/cgsolve_all.f90 1.11 PH/ch_psi_all.f90 1.7 PH/chi_test.f90 1.3 PH/compute_alphasum.f90 1.11 PH/compute_becalp.f90 1.8 PH/compute_becsum.f90 1.11 PH/compute_drhous.f90 1.14 PH/compute_dvloc.f90 1.8 PH/compute_nldyn.f90 1.10 PH/compute_qdipol.f90 1.13 PH/compute_weight.f90 1.6 PH/d2ionq.f90 1.9 PH/d2mxc.f90 1.2 PH/davcio_drho.f90 1.12 PH/dgcxc.f90 1.4 PH/dgcxc_spin.f90 1.4 PH/dgradcorr.f90 1.6 PH/dhdrhopsi.f90 1.6 PH/dielec.f90 1.12 PH/dielec_test.f90 1.2 PH/dmxc.f90 1.4 PH/dmxc_spin.f90 1.4 PH/drho.f90 1.14 PH/drhodv.f90 1.12 PH/drhodvloc.f90 1.9 PH/drhodvnl.f90 1.11 PH/drhodvus.f90 1.11 PH/dv_of_drho.f90 1.8 PH/dvanqq.f90 1.18 PH/dvkb3.f90 1.9 PH/dvpsi_e.f90 1.22 PH/dvpsi_e2.f90 1.5 PH/dvqpsi_us.f90 1.13 PH/dvqpsi_us_only.f90 1.9 PH/dyndia.f90 1.8 PH/dynmat0.f90 1.10 PH/dynmat_us.f90 1.16 PH/dynmatcc.f90 1.9 PH/dynmatrix.f90 1.18 PH/ef_shift.f90 1.12 PH/el_opt.f90 1.5 PH/elph.f90 1.5 PH/elphon.f90 1.20 PH/h_psiq.f90 1.8 PH/hdiag.f90 1.3 PH/incdrhoscf.f90 1.13 PH/incdrhous.f90 1.11 PH/io_pattern.f90 1.14 PH/localdos.f90 1.18 PH/newdq.f90 1.14 PH/openfilq.f90 1.20 PH/pcgreen.f90 1.4 PH/phcom.f90 1.20 PH/phonon.f90 1.32 PH/phq_init.f90 1.23 PH/phq_setup.f90 1.21 PH/phq_summary.f90 1.16 PH/phqscf.f90 1.15 PH/psidspsi.f90 1.9 PH/psymdvscf.f90 1.8 PH/psyme.f90 1.8 PH/psyme2.f90 1.2 PH/punch_plot_e.f90 1.16 PH/punch_plot_ph.f90 1.13 PH/q2qstar_ph.f90 1.8 PH/q_points.f90 1.7 PH/raman_mat.f90 1.5 PH/ramanm.f90 1.2 PH/random_matrix.f90 1.7 PH/rotate_and_add_dyn.f90 1.6 PH/set_drhoc.f90 1.12 PH/set_dvscf.f90 1.3 PH/set_irr.f90 1.12 PH/set_irr_mode.f90 1.11 PH/set_irr_nosym.f90 1.10 PH/setlocq.f90 1.7 PH/setqmod.f90 1.4 PH/setup_dgc.f90 1.7 PH/smallgq.f90 1.8 PH/solve_e.f90 1.34 PH/solve_e2.f90 1.9 PH/solve_e_nscf.f90 1.3 PH/solve_linter.f90 1.39 PH/star_q.f90 1.12 PH/sym_and_write_zue.f90 1.11 PH/sym_def.f90 1.8 PH/sym_elop.f90 1.3 PH/symdvscf.f90 1.8 PH/symdyn_munu.f90 1.6 PH/symdynph_gq.f90 1.8 PH/syme.f90 1.9 PH/syme2.f90 1.3 PH/symram.f90 1.3 PH/tra_write_matrix.f90 1.7 PH/trntnsc.f90 1.6 PH/trntnsr_3.f90 1.2 PH/write_dyn_on_file.f90 1.5 PH/write_epsilon_and_zeu.f90 1.7 PH/write_matrix.f90 1.5 PH/write_ramtns.f90 1.4 PH/zstar_eu.f90 1.19 PH/zstar_eu_us.f90 1.11 PP/add_shift_cc.f90 1.3 PP/add_shift_lc.f90 1.2 PP/add_shift_us.f90 1.3 PP/addusdens1d.f90 1.15 PP/average.f90 1.23 PP/bands.f90 1.30 PP/cft.f90 1.3 PP/cgracsc.f90 1.8 PP/chdens.f90 1.45 PP/cube.f90 1.6 PP/dipole.f90 1.5 PP/do_initial_state.f90 1.4 PP/do_shift_ew.f90 1.3 PP/dos.f90 1.29 PP/dosg.f90 1.6 PP/efg.f90 1.21 PP/elf.f90 1.17 PP/ggen1d.f90 1.7 PP/local_dos.f90 1.24 PP/local_dos1d.f90 1.13 PP/openfil_pp.f90 1.6 PP/plan_avg.f90 1.13 PP/plot_io.f90 1.11 PP/plot_whole_cell.f90 1.6 PP/plotrho.f90 1.18 PP/poormanwannier.f90 1.11 PP/postproc.f90 1.17 PP/projwfc.f90 1.43 PP/punch_plot.f90 1.25 PP/pw2casino.f90 1.29 PP/pw2wan.f90 1.22 PP/pw_export.f90 1.12 PP/stm.f90 1.20 PP/voronoy.f90 1.17 PP/wfdd.f90 1.5 PP/work_function.f90 1.13 PP/xctest.f90 1.6 PP/xsf.f90 1.6 PW/add_bfield.f90 1.6 PW/add_efield.f90 1.15 PW/add_vuspsi.f90 1.12 PW/add_vuspsi_nc.f90 1.4 PW/addusdens.f90 1.19 PW/addusforce.f90 1.22 PW/addusstress.f90 1.15 PW/atomic_rho.f90 1.19 PW/atomic_wfc.f90 1.13 PW/atomic_wfc_nc.f90 1.3 PW/becmod.f90 1.7 PW/bfgs.f90 1.24 PW/bp_c_phase.f90 1.34 PW/bp_calc_btq.f90 1.15 PW/c_bands.f90 1.48 PW/c_gemm.f90 1.6 PW/ccalbec.f90 1.8 PW/ccalbec_nc.f90 1.2 PW/ccgdiagg.f90 1.16 PW/cdiagh.f90 1.17 PW/cdiaghg.f90 1.17 PW/cdiisg_nc.f90 1.4 PW/cegterg.f90 1.24 PW/cft3.f90 1.16 PW/cft3s.f90 1.22 PW/cft_3.f90 1.29 PW/cft_fftw.f90 1.10 PW/cft_sgi.f90 1.10 PW/cft_sp.f90 1.8 PW/cft_sun.f90 1.9 PW/cft_t3e.f90 1.9 PW/cfts_3.f90 1.15 PW/cgramg1.f90 1.9 PW/cgramg1_nc.f90 1.2 PW/checkallsym.f90 1.7 PW/checksym.f90 1.4 PW/cinitcgg.f90 1.15 PW/complex_diis_module.f90 1.5 PW/compute_dip.f90 1.13 PW/compute_fes_grads.f90 1.7 PW/compute_rho.f90 1.5 PW/compute_scf.f90 1.38 PW/cryst_to_car.f90 1.5 PW/cubicsym.f90 1.7 PW/d_matrix.f90 1.10 PW/data_structure.f90 1.21 PW/davcio.f90 1.7 PW/deriv_drhoc.f90 1.5 PW/diis_base.f90 1.3 PW/divide_et_impera.f90 1.14 PW/dndepsilon.f90 1.20 PW/dndtau_of_k.f90 1.5 PW/dprojdepsilon.f90 1.18 PW/dprojdtau.f90 1.18 PW/dqvan2.f90 1.13 PW/drhoc.f90 1.5 PW/dvloc_of_g.f90 1.6 PW/dynamics.f90 1.40 PW/efermig.f90 1.10 PW/efermit.f90 1.10 PW/electrons.f90 1.89 PW/eqvect.f90 1.5 PW/estimate.f90 1.5 PW/ewald.f90 1.7 PW/ewald_dipole.f90 1.8 PW/exx.f90 1.13 PW/force_cc.f90 1.15 PW/force_corr.f90 1.14 PW/force_ew.f90 1.7 PW/force_hub.f90 1.21 PW/force_lc.f90 1.7 PW/force_us.f90 1.18 PW/forces.f90 1.21 PW/g_psi.f90 1.8 PW/g_psi_mod.f90 1.7 PW/g_psi_nc.f90 1.2 PW/gen_at_dj.f90 1.14 PW/gen_at_dy.f90 1.14 PW/gen_us_dj.f90 1.15 PW/gen_us_dy.f90 1.15 PW/get_locals.f90 1.5 PW/ggen.f90 1.15 PW/gk_sort.f90 1.11 PW/gradcorr.f90 1.18 PW/gweights.f90 1.7 PW/h_1psi.f90 1.6 PW/h_1psi_nc.f90 1.2 PW/h_epsi_her.f90 1.3 PW/h_psi.f90 1.21 PW/h_psi_nc.f90 1.2 PW/hexsym.f90 1.8 PW/init_at_1.f90 1.8 PW/init_ns.f90 1.10 PW/init_paw_1.f90 1.11 PW/init_paw_2.f90 1.9 PW/init_us_1.f90 1.31 PW/init_us_2.f90 1.12 PW/input.f90 1.136 PW/interpolate.f90 1.10 PW/io_pot.f90 1.14 PW/irrek.f90 1.8 PW/iweights.f90 1.8 PW/kpoint_grid.f90 1.10 PW/lchk_tauxk.f90 1.6 PW/linmin.f90 1.6 PW/make_pointlists.f90 1.9 PW/memory.f90 1.22 PW/mix_pot.f90 1.9 PW/mix_rho.f90 1.47 PW/mode_group.f90 1.8 PW/move_ions.f90 1.48 PW/n_plane_waves.f90 1.5 PW/new_ns.f90 1.21 PW/newd.f90 1.25 PW/noncol.f90 1.10 PW/ns_adj.f90 1.4 PW/openfil.f90 1.22 PW/ortho.f90 1.11 PW/orthoatwfc.f90 1.17 PW/output_tau.f90 1.12 PW/para.f90 1.19 PW/paw.f90 1.9 PW/potinit.f90 1.32 PW/psymrho.f90 1.9 PW/psymrho_mag.f90 1.2 PW/pw_gemm.f90 1.6 PW/pw_restart.f90 1.6 PW/pwcom.f90 1.85 PW/qvan2.f90 1.14 PW/rcgdiagg.f90 1.4 PW/rdiaghg.f90 1.10 PW/read_conf_from_file.f90 1.12 PW/read_file.f90 1.21 PW/read_ncpp.f90 1.20 PW/readnewvan.f90 1.17 PW/readvan.f90 1.19 PW/real_diis_module.f90 1.5 PW/regterg.f90 1.12 PW/remove_atomic_rho.f90 1.10 PW/report_mag.f90 1.6 PW/restart.f90 1.51 PW/restart_in_electrons.f90 1.12 PW/restart_in_ions.f90 1.15 PW/rgen.f90 1.6 PW/rho2zeta.f90 1.7 PW/rinitcgg.f90 1.3 PW/rotate_wfc.f90 1.9 PW/rotate_wfc_gamma.f90 1.6 PW/rotate_wfc_nc.f90 1.2 PW/s_1psi.f90 1.8 PW/s_axis_to_ca.f90 1.5 PW/s_psi.f90 1.16 PW/s_psi_nc.f90 1.3 PW/save_in_cbands.f90 1.7 PW/save_in_electrons.f90 1.7 PW/save_in_ions.f90 1.7 PW/scala_cdiag.f90 1.9 PW/scala_cdiaghg.f90 1.10 PW/scala_utils.f90 1.6 PW/scopy_t3e.f90 1.5 PW/set_kplusb.f90 1.3 PW/set_kplusq.f90 1.5 PW/set_kup_and_kdw.f90 1.7 PW/set_rhoc.f90 1.17 PW/set_vrs.f90 1.5 PW/setlocal.f90 1.15 PW/setqf.f90 1.4 PW/setup.f90 1.65 PW/setupkpt.f90 1.6 PW/sgam_at.f90 1.9 PW/sgam_at_mag.f90 1.3 PW/sgam_ph.f90 1.5 PW/sgama.f90 1.9 PW/smallg_q.f90 1.9 PW/sph_ind.f90 1.5 PW/spinor.f90 1.4 PW/stres_cc.f90 1.13 PW/stres_ewa.f90 1.6 PW/stres_gradcorr.f90 1.8 PW/stres_har.f90 1.11 PW/stres_hub.f90 1.21 PW/stres_knl.f90 1.12 PW/stres_loc.f90 1.17 PW/stres_us.f90 1.17 PW/stress.f90 1.12 PW/struct_fact.f90 1.8 PW/sum_band.f90 1.43 PW/sumkg.f90 1.7 PW/sumkt.f90 1.7 PW/summary.f90 1.33 PW/swap.f90 1.4 PW/symrho.f90 1.6 PW/symrho_mag.f90 1.3 PW/symscalar.f90 1.2 PW/symtns.f90 1.6 PW/symvect.f90 1.5 PW/symz.f90 1.6 PW/tabd.f90 1.11 PW/trntns.f90 1.4 PW/trnvecc.f90 1.6 PW/trnvect.f90 1.4 PW/tweights.f90 1.8 PW/update_pot.f90 1.33 PW/updathes.f90 1.5 PW/upf_to_internal.f90 1.17 PW/usnldiag.f90 1.8 PW/usnldiag_nc.f90 1.3 PW/v_of_rho.f90 1.23 PW/vcsmd.f90 1.24 PW/vcsubs.f90 1.14 PW/vhpsi.f90 1.13 PW/vhpsi_nc.f90 1.2 PW/vloc_of_g.f90 1.7 PW/vloc_psi.f90 1.6 PW/vpack.f90 1.5 PW/w0gauss.f90 1.5 PW/w1gauss.f90 1.5 PW/wfcinit.f90 1.33 PW/wgauss.f90 1.5 PW/write_config_to_file.f90 1.9 PW/write_ns.f90 1.13 PW/wsweight.f90 1.5 PWCOND/bessj.f90 1.4 PWCOND/cft3sp.f90 1.2 PWCOND/compbs.f90 1.7 PWCOND/compbs_2.f90 1.8 PWCOND/cond_out.f90 1.2 PWCOND/condcom.f90 1.7 PWCOND/do_cond.f90 1.14 PWCOND/eigenchnl.f90 1.4 PWCOND/form_zk.f90 1.5 PWCOND/four.f90 1.11 PWCOND/gep_gep.f90 1.6 PWCOND/gep_x.f90 1.7 PWCOND/gramsh.f90 1.4 PWCOND/hev_ab.f90 1.4 PWCOND/init_cond.f90 1.8 PWCOND/init_gper.f90 1.5 PWCOND/init_orbitals.f90 1.4 PWCOND/integrals.f90 1.5 PWCOND/jbloch.f90 1.9 PWCOND/kbloch.f90 1.7 PWCOND/local.f90 1.9 PWCOND/poten.f90 1.10 PWCOND/rotate.f90 1.7 PWCOND/rotproc.f90 1.9 PWCOND/save_cond.f90 1.3 PWCOND/scatter_back.f90 1.5 PWCOND/scatter_forw.f90 1.7 PWCOND/summary_band.f90 1.7 PWCOND/sunitary.f90 1.3 PWCOND/transmit.f90 1.13 atomic/add_exchange.f90 1.2 atomic/ascheq.f90 1.5 atomic/ascheqlocps.f90 1.5 atomic/ascheqps.f90 1.9 atomic/atomic_paw.f90 1.4 atomic/cfdsol.f90 1.4 atomic/chargeps.f90 1.4 atomic/compute_chi.f90 1.7 atomic/compute_det.f90 1.5 atomic/compute_phi.f90 1.11 atomic/compute_phipot.f90 1.7 atomic/compute_phius.f90 1.7 atomic/compute_solution.f90 1.4 atomic/descreening.f90 1.8 atomic/dfx_new.f90 1.2 atomic/dir_outward.f90 1.6 atomic/dirsol.f90 1.6 atomic/dmixp.f90 1.5 atomic/do_mesh.f90 1.6 atomic/drho0ofvx.f90 1.2 atomic/drhoofv.f90 1.2 atomic/dvex.f90 1.2 atomic/el_config.f90 1.6 atomic/elsd.f90 1.7 atomic/elsdps.f90 1.8 atomic/esic.f90 1.5 atomic/exc_t.f90 1.4 atomic/find_qi.f90 1.6 atomic/gener_pseudo.f90 1.15 atomic/green.f90 1.3 atomic/hartree.f90 1.4 atomic/int_0_inf_dr.f90 1.4 atomic/integrate_inward.f90 1.4 atomic/integrate_outward.f90 1.4 atomic/intref.f90 1.6 atomic/inward.f90 1.2 atomic/ld1_readin.f90 1.25 atomic/ld1_setup.f90 1.12 atomic/ld1inc.f90 1.13 atomic/lderiv.f90 1.11 atomic/lderivps.f90 1.10 atomic/lschps.f90 1.5 atomic/new_potential.f90 1.6 atomic/newd_at.f90 1.4 atomic/nodenum.f90 1.4 atomic/normalize.f90 1.4 atomic/outward.f90 1.2 atomic/pseudovloc.f90 1.7 atomic/read_pseudo.f90 1.9 atomic/read_pseudoupf.f90 1.8 atomic/run_pseudo.f90 1.10 atomic/run_test.f90 1.10 atomic/scf.f90 1.9 atomic/seriebes.f90 1.4 atomic/series.f90 1.4 atomic/set_rho_core.f90 1.9 atomic/set_sl3.f90 1.2 atomic/sic_correction.f90 1.6 atomic/start_potps.f90 1.4 atomic/starting_potential.f90 1.4 atomic/trou.f90 1.5 atomic/vdpack.f90 1.3 atomic/vext.f90 1.4 atomic/vpack.f90 1.4 atomic/vxc_t.f90 1.5 atomic/vxcgc.f90 1.4 atomic/write_cpmd.f90 1.2 atomic/write_paw_recon.f90 1.5 atomic/write_pseudo.f90 1.8 atomic/write_results.f90 1.12 atomic/write_resultsps.f90 1.6 atomic/write_upf.f90 1.12 flib/avrec.f90 1.4 flib/bachel.f90 1.2 flib/dost.f90 1.3 flib/dylmr2.f90 1.3 flib/erf.f90 1.5 flib/functionals.f90 1.2 flib/gridsetup.f90 1.3 flib/iceil.f90 1.3 flib/invmat.f90 1.3 flib/latgen.f90 1.4 flib/linpack.f90 1.4 flib/lsda_functionals.f90 1.2 flib/more_functionals.f90 1.10 flib/ngnr_set.f90 1.6 flib/recips.f90 1.3 flib/rranf.f90 1.7 flib/scnds.f90 1.4 flib/simpsn.f90 1.6 flib/sort.f90 1.5 flib/sort_gvec.f90 1.5 flib/sph_bes.f90 1.9 flib/sph_besr.f90 1.2 flib/sph_dbes.f90 1.2 flib/volume.f90 1.3 flib/ylmr2.f90 1.4 pwtools/dynmat.f90 1.22 pwtools/fqha.f90 1.4 pwtools/lambda.f90 1.6 pwtools/matdyn.f90 1.24 pwtools/path_int.f90 1.15 pwtools/q2r.f90 1.22 pwtools/rigid.f90 1.17 upftools/cpmd2upf.f90 1.15 upftools/fhi2upf.f90 1.11 upftools/fpmd2upf.f90 1.15 upftools/ncpp2upf.f90 1.14 upftools/oldcp2upf.f90 1.9 upftools/read_upf.f90 1.9 upftools/rrkj2upf.f90 1.10 upftools/vanderbilt.f90 1.4 upftools/virtual.f90 1.4 upftools/write_upf.f90 1.5 | dbl => DP (defined as previously dbl was) syntax for declarations: real(DP), without "kind=" |
2005-08-27 | |||
00:14 | silviu |
Doc/INPUT_CP
1.21 | Updated documentation of the CP code to reflect the new &WANNIER name list. Adapted from the original documentation of Manu Sharma. S.Z. |
2005-08-26 | |||
17:44 | giannozz |
TODO
1.59 CPV/adjef.f90 1.6 CPV/berryion.f90 1.6 CPV/bforceion.f90 1.5 CPV/cg_sub.f90 1.15 CPV/cglib.f90 1.7 CPV/chargedensity.f90 1.10 CPV/chi2.f90 1.5 CPV/cp_fpmd.f90 1.20 CPV/cp_restart.f90 1.22 CPV/cplib.f90 1.95 CPV/cplib_meta.f90 1.3 CPV/cprsub.f90 1.64 CPV/crayfft.f90 1.6 CPV/dforceb.f90 1.4 CPV/diis.f90 1.9 CPV/dipol_matrix.f90 1.3 CPV/efermi.f90 1.5 CPV/electrons.f90 1.11 CPV/emptystates.f90 1.12 CPV/ensemble_dft.f90 1.8 CPV/exch_corr.f90 1.18 CPV/fft.f90 1.11 CPV/forces.f90 1.11 CPV/grid.f90 1.4 CPV/guess.f90 1.7 CPV/indices.f90 1.4 CPV/ions.f90 1.19 CPV/ksstates.f90 1.11 CPV/miller.f90 1.4 CPV/nl.f90 1.11 CPV/nl_base.f90 1.6 CPV/nlcc.f90 1.8 CPV/optical.f90 1.9 CPV/ortho.f90 1.9 CPV/ortho_base.f90 1.5 CPV/para.f90 1.39 CPV/phasefactor.f90 1.7 CPV/polarization.f90 1.3 CPV/potentials.f90 1.21 CPV/print_out.f90 1.17 CPV/pseudopot.f90 1.17 CPV/qmatrixd.f90 1.4 CPV/qqberry.f90 1.6 CPV/read_pseudo.f90 1.39 CPV/runcp.f90 1.14 CPV/rundiis.f90 1.13 CPV/smcp.f90 1.39 CPV/spline.f90 1.4 CPV/vanderwaals.f90 1.3 CPV/vofrho2.f90 1.8 CPV/wannier.f90 1.20 CPV/wave.f90 1.11 CPV/wf.f90 1.24 D3/d0rhod2v.f90 1.16 D3/d3_exc.f90 1.14 D3/d3_summary.f90 1.14 D3/d3_symdyn.f90 1.7 D3/d3_symdynph.f90 1.6 D3/d3_valence.f90 1.8 D3/d3dyn_cc.f90 1.8 D3/d3ionq.f90 1.8 D3/d3vrho.f90 1.14 D3/dpsidpsidv.f90 1.8 D3/dpsidvdpsi.f90 1.9 D3/dqrhod2v.f90 1.15 D3/drho_drc.f90 1.12 D3/dvdpsi.f90 1.10 D3/dvscf.f90 1.8 D3/incdrhoscf2.f90 1.12 D3/qstar_d3.f90 1.7 D3/rotate_and_add_d3.f90 1.5 D3/set_efsh.f90 1.9 D3/set_sym_irr.f90 1.10 D3/sym_def1.f90 1.7 D3/symd0rho.f90 1.7 D3/w_1gauss.f90 1.4 Gamma/a_h.f90 1.13 Gamma/dgradcorr.f90 1.7 Gamma/dvpsi_kb.f90 1.17 Gamma/dynmatcc.f90 1.11 Gamma/h_h.f90 1.10 Gamma/pw_dot.f90 1.7 Gamma/rhod2vkb.f90 1.14 Modules/cell_base.f90 1.34 Modules/electrons_base.f90 1.16 Modules/energies.f90 1.13 Modules/fft_base.f90 1.24 Modules/fft_scalar.f90 1.30 Modules/mp_wave.f90 1.10 Modules/ptoolkit.f90 1.13 Modules/read_cards.f90 1.47 Modules/stick_base.f90 1.16 Modules/wave_base.f90 1.10 PH/addnlcc.f90 1.9 PH/addnlcc_zstar_eu_us.f90 1.6 PH/addusdbec.f90 1.9 PH/addusddens.f90 1.14 PH/addusdynmat.f90 1.10 PH/cgsolve_all.f90 1.10 PH/chi_test.f90 1.2 PH/compute_alphasum.f90 1.10 PH/compute_becalp.f90 1.7 PH/compute_becsum.f90 1.10 PH/compute_nldyn.f90 1.9 PH/d2ionq.f90 1.8 PH/dhdrhopsi.f90 1.5 PH/dielec.f90 1.11 PH/drho.f90 1.13 PH/drhodv.f90 1.11 PH/drhodvnl.f90 1.10 PH/drhodvus.f90 1.10 PH/dv_of_drho.f90 1.7 PH/dvanqq.f90 1.17 PH/dvpsi_e2.f90 1.4 PH/dyndia.f90 1.7 PH/dynmat0.f90 1.9 PH/dynmat_us.f90 1.15 PH/dynmatcc.f90 1.8 PH/dynmatrix.f90 1.17 PH/el_opt.f90 1.4 PH/elphon.f90 1.19 PH/incdrhoscf.f90 1.12 PH/incdrhous.f90 1.10 PH/localdos.f90 1.17 PH/pcgreen.f90 1.3 PH/phq_summary.f90 1.15 PH/punch_plot_e.f90 1.15 PH/q2qstar_ph.f90 1.7 PH/raman_mat.f90 1.4 PH/random_matrix.f90 1.6 PH/rotate_and_add_dyn.f90 1.5 PH/set_irr.f90 1.11 PH/set_irr_mode.f90 1.10 PH/setup_dgc.f90 1.6 PH/smallgq.f90 1.7 PH/sym_def.f90 1.7 PH/sym_elop.f90 1.2 PH/symdvscf.f90 1.7 PH/symdyn_munu.f90 1.5 PH/symdynph_gq.f90 1.7 PH/syme.f90 1.8 PH/syme2.f90 1.2 PH/symram.f90 1.2 PH/tra_write_matrix.f90 1.6 PH/zstar_eu.f90 1.18 PP/add_shift_cc.f90 1.2 PP/add_shift_us.f90 1.2 PP/addusdens1d.f90 1.14 PP/average.f90 1.22 PP/cgracsc.f90 1.7 PP/chdens.f90 1.44 PP/cube.f90 1.5 PP/do_shift_ew.f90 1.2 PP/efg.f90 1.20 PP/elf.f90 1.16 PP/local_dos.f90 1.23 PP/local_dos1d.f90 1.12 PP/punch_plot.f90 1.24 PP/pw2casino.f90 1.28 PP/stm.f90 1.19 PP/voronoy.f90 1.16 PP/wfdd.f90 1.4 PW/addusdens.f90 1.18 PW/addusforce.f90 1.21 PW/addusstress.f90 1.14 PW/atomic_rho.f90 1.18 PW/atomic_wfc.f90 1.12 PW/atomic_wfc_nc.f90 1.2 PW/bp_c_phase.f90 1.33 PW/c_gemm.f90 1.5 PW/c_phase_field.f90 1.2 PW/ccgdiagg.f90 1.15 PW/cdiagh.f90 1.16 PW/cdiisg_nc.f90 1.3 PW/cegterg.f90 1.23 PW/cinitcgg.f90 1.14 PW/compute_rho.f90 1.4 PW/dndepsilon.f90 1.19 PW/dndtau_of_k.f90 1.4 PW/dprojdtau.f90 1.17 PW/ewald.f90 1.6 PW/ewald_dipole.f90 1.7 PW/exx.f90 1.12 PW/force_cc.f90 1.14 PW/force_corr.f90 1.13 PW/force_ew.f90 1.6 PW/force_us.f90 1.17 PW/forces.f90 1.20 PW/gen_at_dj.f90 1.13 PW/gen_at_dy.f90 1.13 PW/gen_us_dj.f90 1.14 PW/gen_us_dy.f90 1.14 PW/gradcorr.f90 1.17 PW/h_epsi_her.f90 1.2 PW/h_psi.f90 1.20 PW/init_paw_2.f90 1.8 PW/init_us_1.f90 1.30 PW/init_us_2.f90 1.11 PW/make_pointlists.f90 1.8 PW/mode_group.f90 1.7 PW/new_ns.f90 1.20 PW/ns_adj.f90 1.3 PW/set_rhoc.f90 1.16 PW/setlocal.f90 1.14 PW/stres_cc.f90 1.12 PW/stres_ewa.f90 1.5 PW/stres_har.f90 1.10 PW/stres_knl.f90 1.11 PW/stres_loc.f90 1.16 PW/stres_us.f90 1.16 PW/struct_fact.f90 1.7 PW/sum_band.f90 1.42 PW/usnldiag.f90 1.7 PW/usnldiag_nc.f90 1.2 PW/vcsubs.f90 1.13 PW/vloc_psi.f90 1.5 PW/wfcinit.f90 1.32 PW/write_ns.f90 1.12 PWCOND/form_zk.f90 1.4 PWCOND/gep_x.f90 1.6 PWCOND/integrals.f90 1.4 PWCOND/jbloch.f90 1.8 PWCOND/kbloch.f90 1.6 PWCOND/poten.f90 1.9 PWCOND/save_cond.f90 1.2 PWCOND/summary_band.f90 1.6 PWCOND/sunitary.f90 1.2 PWCOND/transmit.f90 1.12 atomic/green.f90 1.2 atomic/write_upf.f90 1.11 flib/more_functionals.f90 1.9 flib/ngnr_set.f90 1.5 flib/rranf.f90 1.6 include/f_defs.h 1.10 iotk/src/iotk_attr+COMPLEX1_0.f90 1.2 iotk/src/iotk_attr+COMPLEX2_0.f90 1.2 pwtools/dynmat.f90 1.21 pwtools/matdyn.f90 1.23 pwtools/path_int.f90 1.14 pwtools/q2r.f90 1.21 pwtools/rigid.f90 1.16 upftools/fpmd2upf.f90 1.14 upftools/ncpp2upf.f90 1.13 upftools/rrkj2upf.f90 1.9 | General cleanup of intrinsic functions: conversion to real => DBLE (including real part of a complex number) conversion to complex => CMPLX complex conjugate => CONJG imaginary part => AIMAG All functions are uppercase. CMPLX is preprocessed by f_defs.h and performs an explicit cast: #define CMPLX(a,b) cmplx(a,b,kind=DP) This implies that 1) f_defs.h must be included whenever a CMPLX is present, 2) CMPLX should stay in a single line, 3) DP must be defined. All occurrences of real, float, dreal, dfloat, dconjg, dimag, dcmplx removed - please do not reintroduce any of them. Tested only with ifc7 and g95 - beware unintended side effects Maybe not the best solution (explicit casts everywhere would be better) but it can be easily changed with a script if the need arises. The following code might be used to test for possible trouble: program test_intrinsic implicit none integer, parameter :: dp = selected_real_kind(14,200) real (kind=dp) :: a = 0.123456789012345_dp real (kind=dp) :: b = 0.987654321098765_dp complex (kind=dp) :: c = ( 0.123456789012345_dp, 0.987654321098765_dp) print *, ' A = ', a print *, ' DBLE(A)= ', DBLE(a) print *, ' C = ', c print *, 'CONJG(C)= ', CONJG(c) print *, 'DBLE(c),AIMAG(C) = ', DBLE(c), AIMAG(c) print *, 'CMPLX(A,B,kind=dp)= ', CMPLX( a, b, kind=dp) end program test_intrinsic Note that CMPLX and REAL without a cast yield single precision numbers on ifc7 and g95 !!! |
09:31 | dalcorso |
PP/bands.f90
1.29 | Added a check on spin_component. |
09:28 | cavazzon |
CPV/cp_fpmd.f90
1.19 CPV/cp_restart.f90 1.21 CPV/cpr.f90 1.103 CPV/pseudopot.f90 1.16 CPV/restart.f90 1.62 CPV/smcp.f90 1.38 CPV/wannier.f90 1.19 Modules/xml_io_base.f90 1.4 PW/punch.f90 1.22 PW/pw_restart.f90 1.5 | - added a subroutine to write the charge density in XML plane by plane - minor fixes to PW/pw_restart - Added the possibility to restart using CP from a PW run (at gamma), working but still sperimental. |
2005-08-25 | |||
13:35 | giannozz |
PH/Makefile
1.102 | Missing dependency added |
13:01 | cavazzon |
Modules/autopilot.f90
1.2 | - autopilot.f90 wasn't compiling on IBM AIX machines - compiler complains for espression like: logical_var == .FALSE. this is not standard f90, use: .NOT. logical_var instead - subroutine "flush" is not a standard intrinsic f90 sub. use our "flush_unit" wrapper |
2005-08-24 | |||
16:47 | dalcorso |
D3/Makefile
1.92 Gamma/Makefile 1.102 PH/Makefile 1.101 PP/Makefile 1.116 PW/Makefile 1.107 PW/gradcorr.f90 1.16 PW/gradcorr_nc.f90 1.2 PW/v_of_rho.f90 1.22 PWCOND/Makefile 1.65 | Merging of gradcorr.f90 and gradcorr_nc.f90. |
15:52 | sbraccia |
PW/Makefile
1.106 | Added missing dependency. C.S. |
14:39 | giannozz |
PH/Makefile
1.100 PW/Makefile 1.105 | Makefiles updated |
14:39 | giannozz |
TODO
1.58 | [no log message] |
14:35 | cavazzon |
CPV/cp_restart.f90
1.20 | - fixed a bug with nose-hoover chains and restart file. The restart sub was always writing and reading a chain of the maximum lenght, regardless the real lenght of the chain. |
14:32 | sbraccia |
examples/example23/run_example
1.3 examples/example23/reference/h2o.efield.out 1.6 examples/example23/reference/h2o.wannier.out 1.6 | Example of CP dynamics with wannier functions updated. C.S. |
14:20 | targacept |
CPV/cpr.f90
1.102 CPV/input.f90 1.81 CPV/restart.f90 1.61 Modules/parser.f90 1.17 Modules/read_cards.f90 1.46 Modules/autopilot.f90 1.1 Doc/README.AUTOPILOT 1.1 | Adding Autopilot Feature Suite |
13:17 | sbraccia |
CPV/compute_scf.f90
1.15 CPV/cp_restart.f90 1.19 CPV/cpr.f90 1.101 CPV/fromscra.f90 1.17 CPV/init.f90 1.18 CPV/init_run.f90 1.6 CPV/move_electrons.f90 1.5 CPV/path_routines.f90 1.10 CPV/pseudotab_base.f90 1.5 CPV/restart.f90 1.60 CPV/restart_sub.f90 1.25 Modules/printout_base.f90 1.10 | Some buf fix for the implementation of NEB in the CP code. C.S. |
2005-08-23 | |||
18:47 | sbraccia |
Modules/control_flags.f90
1.42 Modules/ions_base.f90 1.32 Modules/uspp.f90 1.14 | Cleanup. C.S. |
18:42 | sbraccia |
CPV/input.f90
1.80 CPV/wannier_base.f90 1.4 CPV/wf.f90 1.23 CPV/wannier.f90 1.18 Modules/input_parameters.f90 1.74 Modules/read_namelists.f90 1.79 | Dynamics with wannier functions: variables wf_dt and wfdt unified. Added a check on the input value of calwf. C.S. |
17:47 | targacept |
CPV/Makefile
1.62 | Adjusting Makefiles for ions_nose.o |
17:46 | targacept |
Modules/Makefile
1.60 | Adjusting Makefile to include ions_nose.o |
15:50 | sbraccia |
PW/davcio.f90
1.6 PW/dynamics.f90 1.39 PW/pwscf.f90 1.33 | Cleanup. Fixed some problems related to velocity rescaling. C.S. |
13:19 | cavazzon |
Modules/electrons_base.f90
1.15 | - bug fix, wrong array dimension in CP with odd number of bands pointed out by C.S. |
2005-08-22 | |||
20:13 | targacept |
Modules/ions_nose.f90
1.1 | Moving back to Modules directory prior to submission of Autopilot Suite
Here are former logs from CPV.
1.7 ballabio 2005-8-17
moved & in continued line to 6th position, ifort9 wants it [Gerardo] 1.6 kkudin 2005-07-29 Rescaled the target kinetic energy by ndega/(3*nat) for massive Nose chains, added a way to turn off the common thermostat on top of the massive Nose Kostya 1.5 kkudin 2005-07-29 For more than 1 Nose (chain) thermostat per system added a common thermostat on top of all the other ones Kostya 1.4 sbraccia 2005-07-18 Greneral cleanup. NEB works again also with the CP code. C.S 1.3 kkudin 2005-07-05 by Kostya This patch adds "massive" Nose-Hoover chains for ions (i.e. each ion can have a separate NH chain attached to it) Some fixes are still needed in different places: -the information on the number of NH chains [nhpdim] needs to be saved and read from the restart file (not done now) -the NH velocities also need to be all saved [nhpdim*nhpcl] -an input option needs to be added to zero out the NH velocities during a restart in order to permit "on the fly" thermostat changes -deallocation of the module variables gives glibc error with IFC 8.0 & 8.1 in cpr.f90 1.2 ballabio 2005-05-18 more end subroutine --> end subroutine name [Gerardo] 1.1 sbraccia 2005-05-16 ions_base splitted in three different files: ions_base.f90 (still in Modules), ions_positions.f90 and ions_nose (in CPV). C.S. |
20:11 | targacept |
CPV/ions_nose.f90
1.8 | Moving back to Modules directory prior to submission of Autopilot Suite |
14:57 | cavazzon |
CPV/cprsub.f90
1.63 | - Another wrong variable declariation, this time found by Intel, it was not found by IBM and PGI! |
14:25 | cavazzon |
CPV/modules.f90
1.46 | - PGI found a wrong variable specification (that IBM xlf hasen't found) |
14:14 | cavazzon |
CPV/Makefile
1.61 CPV/atoms_type.f90 1.7 CPV/brillouin.f90 1.6 CPV/cg_sub.f90 1.14 CPV/chargedensity.f90 1.9 CPV/compute_scf.f90 1.14 CPV/cp_fpmd.f90 1.18 CPV/cplib.f90 1.94 CPV/cpr.f90 1.100 CPV/cpr_mod.f90 1.11 CPV/cprstart.f90 1.30 CPV/cprsub.f90 1.62 CPV/cptypes.f90 1.9 CPV/dealloc.f90 1.8 CPV/diis.f90 1.8 CPV/electrons.f90 1.10 CPV/emptystates.f90 1.11 CPV/exch_corr.f90 1.17 CPV/fnl.f90 1.4 CPV/forces.f90 1.10 CPV/fromscra.f90 1.16 CPV/gsmesh.f90 1.8 CPV/guess.f90 1.6 CPV/init.f90 1.17 CPV/init_run.f90 1.5 CPV/input.f90 1.79 CPV/ions.f90 1.18 CPV/ksstates.f90 1.10 CPV/main.f90 1.23 CPV/main_loops.f90 1.11 CPV/mainvar.f90 1.8 CPV/modules.f90 1.45 CPV/move_electrons.f90 1.4 CPV/nl.f90 1.10 CPV/nl_base.f90 1.5 CPV/nlcc.f90 1.7 CPV/optical.f90 1.8 CPV/phasefactor.f90 1.6 CPV/potentials.f90 1.20 CPV/print_out.f90 1.16 CPV/pseudo_base.f90 1.9 CPV/pseudopot.f90 1.15 CPV/pseudotab_base.f90 1.4 CPV/read_pseudo.f90 1.38 CPV/restart.f90 1.59 CPV/restart_sub.f90 1.24 CPV/runcg.f90 1.13 CPV/runcg_ion.f90 1.10 CPV/runcp.f90 1.13 CPV/rundiis.f90 1.12 CPV/runsd.f90 1.10 CPV/smcp.f90 1.37 CPV/stress.f90 1.16 CPV/turbo.f90 1.4 CPV/wave.f90 1.10 CPV/wave_types.f90 1.6 CPV/waveinit.f90 1.8 Doc/INPUT_CP 1.20 Doc/INPUT_FPMD 1.9 Modules/control_flags.f90 1.41 Modules/electrons_base.f90 1.14 Modules/energies.f90 1.12 Modules/griddim.f90 1.9 Modules/input_parameters.f90 1.73 Modules/ions_base.f90 1.31 Modules/printout_base.f90 1.9 Modules/read_cards.f90 1.45 Modules/read_namelists.f90 1.78 examples/example23/run_example 1.2 | - FPMD: pseudopotential variable wsg, wnl, fnl substituted with dion, beta, bec everyware. - subroutines formfn, compute_beta, nlsm1, nlsm2, ecc ... now are common between FPMD and CPV, a lot of clean ups! - Changes in stdout: relevant physical quantities ( positions velocities an cell ) are now printed with the seme format of the corresponding input card, like in PW, as was suggested by SdG. - exemple23 updated to reflect the new input namelist "wannier" - Subroutine init_run now is used in FPMD too. - WARNING in the stress computed with CP, for a pseudo with core-corrections, a contribution is missing! Not yet fixed, I need to talk with PG for the box staff. - WARNING the examples reference are not updated, I'm on the IBM sp, and I prefer to update them from a linux machine. |
13:50 | sbraccia |
Modules/path_base.f90
1.40 Modules/path_opt_routines.f90 1.15 | NEB cleanup. Fixed a bug in the identification of frozen images (relevant only for use_freezing=.TRUE.). C.S. |
2005-08-19 | |||
09:00 | ballabio |
examples/time_example
1.2 | [no log message] |
2005-08-18 | |||
09:37 | degironc |
PW/divide_et_impera.f90
1.13 | EXX & PARA: undefined variables define |
2005-08-17 | |||
13:59 | degironc |
PW/wfcinit.f90
1.31 | Bug Fix in LDA+U: orthoatmwfc (the routine that set LDA+U projectors) should always be called in wfcinit even if startingwfc=='file' sdg |
12:59 | ballabio |
CPV/ions_nose.f90
1.7 Modules/cell_base.f90 1.33 Modules/electrons_base.f90 1.13 | moved & in continued line to 6th position, ifort9 wants it [Gerardo] |
12:37 | ballabio |
PP/dipole.f90
1.4 | add & for continuation, g95 wanted it [Gerardo] |
12:03 | ballabio |
PWCOND/Makefile
1.64 D3/Makefile 1.91 | compilation fix [Gerardo] |
11:58 | ballabio |
PH/Makefile
1.99 Gamma/Makefile 1.101 | compilation fix [Gerardo] |
11:53 | ballabio |
PH/phcom.f90
1.19 PH/solve_linter.f90 1.38 | renamed module efield -> efield_mod to solve a conflict [Gerardo] |
08:43 | degironc |
PW/c_bands.f90
1.47 PW/divide_et_impera.f90 1.12 PW/electrons.f90 1.88 PW/exx.f90 1.11 PW/h_psi.f90 1.19 PW/setup.f90 1.64 PW/sum_band.f90 1.41 | EXX: Gamma-specific part implemented,
kind of parallel implementation (untested) SdG |
2005-08-16 | |||
12:57 | umari |
PP/Makefile
1.115 | added support for electric field in PW |
12:56 | umari |
Modules/input_parameters.f90
1.72 Modules/io_files.f90 1.22 Modules/ions_base.f90 1.30 Modules/read_namelists.f90 1.77 | added support for electric field |
12:04 | umari |
PW/Makefile
1.104 PW/c_bands.f90 1.46 PW/c_phase_field.f90 1.1 PW/ccgdiagg.f90 1.14 PW/cegterg.f90 1.22 PW/cinitcgg.f90 1.13 PW/electrons.f90 1.87 PW/h_epsi_her.f90 1.1 PW/input.f90 1.135 PW/openfil.f90 1.21 PW/pwcom.f90 1.84 PW/stop_run.f90 1.2 | Added electric field (berry phase style)
support in pw. in call ro routines ccgdiagg cegterg cinitcgg added ik (integer) k-point considerd h_epsi_her calculates V_el|Psi> c_phase_field.f90 calculates berry phase during a scf calculation P.U. |
2005-08-12 | |||
14:37 | degironc |
atomic_doc/all-electron/c_oep.in
1.1 atomic_doc/all-electron/ne_oep.in 1.1 | Optimized Effective Potential implemented in the atomic code
currently :
- ONLY for all-electron calculations
- ONLY for non-relativistic case
- determination of the exchange potential in the tail region tends
to be ill defined ... rmax not too large are tipically needed sdg |
14:33 | degironc |
Modules/functionals.f90
1.14 atomic/Makefile 1.24 atomic/add_exchange.f90 1.1 atomic/dfx_new.f90 1.1 atomic/drho0ofvx.f90 1.1 atomic/drhoofv.f90 1.1 atomic/dvex.f90 1.1 atomic/elsd.f90 1.6 atomic/green.f90 1.1 atomic/inward.f90 1.1 atomic/ld1_setup.f90 1.11 atomic/ld1inc.f90 1.12 atomic/new_potential.f90 1.5 atomic/outward.f90 1.1 atomic/set_sl3.f90 1.1 atomic/write_results.f90 1.11 atomic_doc/all-electron/test.job 1.4 atomic_doc/all-electron/reference/c_oep.out 1.1 atomic_doc/all-electron/reference/ne_oep.out 1.1 | Optimized Effective Potential implemented in the atomic code
currently :
- ONLY for all-electron calculations
- ONLY for non-relativistic case
- determination of the exchange potential in the tail region tends
to be ill defined ... rmax not too large are tipically needed sdg |
2005-08-09 | |||
16:58 | degironc |
D3/Makefile
1.90 Gamma/Makefile 1.100 PH/Makefile 1.98 PP/Makefile 1.114 PW/Makefile 1.103 PW/dndtau.f90 1.20 PWCOND/Makefile 1.63 | unused PW/dndtau.f90 removed, makefile updated accordingly |
07:34 | degironc |
CPV/read_pseudo.f90
1.37 D3/Makefile 1.89 Gamma/Makefile 1.99 Modules/Makefile 1.59 Modules/functionals.f90 1.13 PH/Makefile 1.97 PP/Makefile 1.113 PW/Makefile 1.102 PW/bachel.f90 1.4 PW/read_ncpp.f90 1.19 PW/readvan.f90 1.18 PW/upf_to_internal.f90 1.16 PWCOND/Makefile 1.62 atomic/Makefile 1.23 flib/Makefile 1.40 flib/bachel.f90 1.1 flib/simpsn.f90 1.5 upftools/Makefile 1.18 upftools/fhi2upf.f90 1.10 upftools/nclib.f90 1.6 upftools/ncpp2upf.f90 1.12 upftools/virtual.f90 1.3 | - makefile update after yesterday changes - variable "ishybrid" added to Modules/funct.f90 to manage hybrid functionals - duplicated subroutines in upftools/nclib.f90 removed |
2005-08-08 | |||
15:55 | degironc |
CPV/cplib.f90
1.93 CPV/modules.f90 1.44 CPV/read_pseudo.f90 1.36 Modules/functionals.f90 1.12 Modules/metagga.f90 1.3 PW/read_ncpp.f90 1.18 PW/readvan.f90 1.17 PW/upf_to_internal.f90 1.15 | special module Modules/metagga.f90 removed. The "ismeta" variable has been included in Modules/functionals and calls to which_dft has been simplified. |
15:41 | degironc |
CPV/cplib_meta.f90
1.2 CPV/metaxc.f90 1.2 | missing license statement added |
14:56 | degironc |
PW/electrons.f90
1.86 PW/exx.f90 1.10 PW/gradcorr.f90 1.15 PW/print_clock_pw.f90 1.18 | more changes to the EXX part |
14:13 | dalcorso |
PWCOND/transmit.f90
1.11 | Angular momentum projection of eigenchannels generalized to the noncolinear case. |
2005-08-05 | |||
08:25 | giannozz |
PP/dipole.f90
1.3 | More cleanup of the dipole/MAakovPayne stuff |
2005-08-03 | |||
17:00 | giannozz |
Makefile
1.99 TODO 1.57 make.sys.in 1.21 CPV/Makefile 1.60 D3/Makefile 1.88 install/make.sys.in 1.21 Gamma/Makefile 1.98 PH/Makefile 1.96 PWCOND/Makefile 1.61 atomic/Makefile 1.22 iotk/Makefile 1.2 pwtools/Makefile 1.50 | Updated Makefile with better dependencies (AK) |
16:58 | giannozz |
PW/Makefile
1.101 PW/input.f90 1.134 | Updated Makefile with better dependencies (AK) Filename length brought to 256 (as in the rest of the code) |
16:57 | giannozz |
PP/Makefile
1.112 PP/dipole.f90 1.2 | Updated Makefile with better dependencies (AK) Dipole/Makov-Payne calculation: first major cleanup |
16:55 | giannozz |
upftools/Makefile
1.17 upftools/ncpp2upf.f90 1.11 | Possible out-of-bound error in ncpp2upf (found by Axel Kohlmeyer) Updated Makefile with better dependencies (also by AK) |
13:37 | giannozz |
Doc/users-guide.tex
1.15 | Updates to the manual |
2005-08-02 | |||
16:13 | giannozz |
GUI/PWgui/doc/pwdocs/Makefile
1.3 GUI/PWgui/doc/pwdocs/htmlise.sh 1.2 | manual => users-guide |
15:17 | giannozz |
examples/example05/run_example
1.3 examples/example16/run_example 1.3 | Examples updated |
15:17 | giannozz |
Doc/INPUT_CHDENS
1.6 Doc/INPUT_PP 1.2 | Documentation updated (not yet the GUI) |
15:16 | giannozz |
PP/chdens.f90
1.43 PP/postproc.f90 1.16 PP/punch_plot.f90 1.23 | Calculation of polarisation moved from chdens into postproc Warning message added. Input for chdens simplified |
08:44 | giannozz |
examples/example19/reference/h2o-mol1.out
1.8 examples/example19/reference/h2o-mol2.out 1.9 examples/example19/reference/h2o-mol3.out 1.9 examples/example20/reference/nh3.out 1.7 | Examples updated to reflect the new output |
2005-08-01 | |||
15:39 | cavazzon |
CPV/print_out.f90
1.15 | - printout of execution seconds every step removed |
15:22 | giannozz |
examples/example27/reference/new1.out
1.2 | Example updated for new output format |
14:30 | giannozz |
examples/example20/reference/nh3.out
1.6 | Examples updated to reflect new output CVS ---------------------------------------------------------------------- |
14:25 | giannozz |
examples/example18/reference/new1.out
1.6 examples/example18/reference/new2.out 1.6 examples/example18/reference/new3.out 1.6 examples/example18/reference/new4.out 1.6 examples/example19/reference/h2o-mol1.out 1.7 examples/example19/reference/h2o-mol2.out 1.8 examples/example19/reference/h2o-mol3.out 1.8 | Examples updated to reflect new output |
12:59 | giannozz |
examples/example08/reference/ni.pdos.out
1.6 | Example updated to reflect new output |
12:53 | giannozz |
examples/example07/reference/al.elph.out
1.6 | Example updated to reflect new output |
12:49 | giannozz |
examples/example06/reference/q2r.out
1.7 | Example updated to refelect new output |
12:27 | giannozz |
pwtools/q2r.f90
1.20 | uffa... |
10:34 | giannozz |
pwtools/q2r.f90
1.19 | Ooops.. |
09:33 | giannozz |
examples/pwdiff.sh
1.5 | Return error -1, not 1, if a file is absent (for automatic checking) |
09:31 | giannozz |
PP/projwfc.f90
1.42 | Reduce number of (in-)significant figures |
09:23 | giannozz |
PH/elphon.f90
1.18 PH/q_points.f90 1.6 | q_points: unit iudyn was undefined on entry el-ph: reduced number of (in)significant figures printed |
09:18 | giannozz |
pwtools/q2r.f90
1.18 | Message on FFT check is less confuding and less difficult to parse |
09:06 | giannozz |
examples/prediff.awk
1.13 | More timing printout info filtered out when checking output. PLEASE STOP ADDING EVERY DAY A NEW TIMING PRINTOUT WITH A DIFFERENT FORMAT!!!! |
06:56 | dalcorso |
atomic/lderiv.f90
1.10 | Bug fix: the logaritmic derivative in the fully relativistic case is working again. Major and minor components were exchanged but this routine was not updated. |
2005-07-29 | |||
18:56 | kkudin |
CPV/ions_nose.f90
1.6 | Rescaled the target kinetic energy by ndega/(3*nat) for massive Nose chains, added a way to turn off the common thermostat on top of the massive Nose Kostya |
18:55 | kkudin |
Doc/INPUT_CP
1.19 | Rescaled the target kinetic energy by ndega/(3*nat) for massive Nose chains, added a way to turn off the common thermostat on top of the massive Nose |
16:33 | giannozz |
Modules/input_parameters.f90
1.71 Modules/read_namelists.f90 1.76 | Default value for max_second increased to 1d7, i.e. 115 days |
16:31 | giannozz |
Doc/INPUT_PH
1.7 Doc/INPUT_PW 1.38 | Documentation update |
16:25 | giannozz |
examples/example15/reference/alas.dynG
1.3 examples/example15/reference/alas.nscf.out 1.8 examples/example15/reference/alas.ph.out 1.1 examples/example15/reference/alas.ram 1.6 examples/example15/reference/alas.ram.out 1.6 examples/example15/reference/alas.sus 1.6 examples/example15/run_example 1.5 | Example for Raman updated (uses second-order response instead of 2n+1) |
03:18 | kkudin |
CPV/cpr.f90
1.99 CPV/ions_nose.f90 1.5 CPV/main.f90 1.22 Doc/INPUT_CP 1.18 | For more than 1 Nose (chain) thermostat per system added a common thermostat on top of all the other ones Kostya |
2005-07-28 | |||
17:26 | giannozz |
examples/prediff.awk
1.12 examples/save_results 1.3 examples/example01/reference/al.band.cg.out 1.9 examples/example01/reference/al.band.david.out 1.9 examples/example01/reference/al.scf.cg.out 1.8 examples/example01/reference/al.scf.david.out 1.7 examples/example01/reference/cu.band.cg.out 1.9 examples/example01/reference/cu.band.david.out 1.9 examples/example01/reference/cu.scf.cg.out 1.7 examples/example01/reference/cu.scf.david.out 1.7 examples/example01/reference/ni.band.cg.out 1.9 examples/example01/reference/ni.band.david.out 1.9 examples/example01/reference/ni.scf.cg.out 1.7 examples/example01/reference/ni.scf.david.out 1.7 examples/example01/reference/si.band.cg.out 1.9 examples/example01/reference/si.band.david.out 1.9 examples/example01/reference/si.scf.cg.out 1.8 examples/example01/reference/si.scf.david.out 1.7 examples/example02/reference/c.phG.out 1.6 examples/example02/reference/c.scf.out 1.7 examples/example02/reference/ni.nscf.out 1.7 examples/example02/reference/ni.phX.out 1.6 examples/example02/reference/ni.scf.out 1.7 examples/example02/reference/si.nscfX.out 1.7 examples/example02/reference/si.nscfXsingle.out 1.7 examples/example02/reference/si.phG.out 1.6 examples/example02/reference/si.phX.out 1.6 examples/example02/reference/si.phXsingle.out 1.6 examples/example02/reference/si.scf.out 1.7 examples/example03/reference/al001.mm.out 1.8 examples/example03/reference/al001.rx.out 1.8 examples/example03/reference/co.rx.out 1.8 examples/example04/reference/si.md2.out 1.7 examples/example04/reference/si.md2_G3X.out 1.7 examples/example04/reference/si.md8.out 1.7 examples/example05/reference/si.band.out 1.7 examples/example05/reference/si.chdens.out 1.5 examples/example05/reference/si.pp_rho.out 1.6 examples/example05/reference/si.scf.out 1.7 examples/example05/reference/sibands.ps 1.4 examples/example06/reference/alas.freq 1.6 examples/example06/reference/alas.ph.out 1.6 examples/example06/reference/alas.phdos 1.6 examples/example06/reference/alas.scf.out 1.8 examples/example06/reference/matdyn.modes 1.6 examples/example06/reference/q2r.out 1.6 examples/example07/reference/al.elph.out 1.5 examples/example07/reference/al.nscf.out 1.7 examples/example07/reference/al.nscf2.out 1.7 examples/example07/reference/al.ph.out 1.5 examples/example07/reference/al.scf.out 1.7 examples/example08/reference/ni.dos.out 1.7 examples/example08/reference/ni.pdos.out 1.5 examples/example08/reference/ni.pdos_atm#1(Ni)_wfc#1(s) 1.5 examples/example08/reference/ni.pdos_atm#1(Ni)_wfc#2(d) 1.5 examples/example08/reference/ni.scf.out 1.7 examples/example09/reference/sih4.dyn.out 1.5 examples/example09/reference/sih4.nm.out 1.5 examples/example09/reference/sih4.scf.out 1.7 examples/example10/reference/BP.out 1.7 examples/example10/reference/chg.out 1.7 examples/example11/reference/O.out 1.8 examples/example11/reference/O_gamma.out 1.6 examples/example11/reference/al.out 1.7 examples/example13/reference/cu.band.out 1.8 examples/example13/reference/cu.cg.out 1.9 examples/example13/reference/cu.scf.out 1.7 examples/example13/reference/fe.angl.out 1.8 examples/example13/reference/fe.band.out 1.8 examples/example13/reference/fe.pen.out 1.9 examples/example13/reference/fe.scf.out 1.8 examples/example13/reference/fe.total.out 1.5 examples/example13/reference/ni.band.out 1.8 examples/example13/reference/ni.scf.out 1.8 examples/example13/reference/o2.relax.out 1.9 examples/example14/reference/si.anh_G 1.6 examples/example14/reference/si.anh_X 1.6 examples/example14/reference/si.d3G.out 1.6 examples/example14/reference/si.d3X.out 1.6 examples/example14/reference/si.nscf.out 1.6 examples/example14/reference/si.phG.out 1.5 examples/example14/reference/si.phX.out 1.5 examples/example14/reference/si.scf.out 1.6 examples/example15/reference/alas.nscf.out 1.7 examples/example15/reference/alas.ram 1.5 examples/example15/reference/alas.ram.out 1.5 examples/example15/reference/alas.scf.out 1.7 examples/example15/reference/alas.sus 1.5 examples/example16/reference/AlAs110.pp_stm+.out 1.5 examples/example16/reference/AlAs110.pp_stm-.out 1.5 examples/example16/reference/AlAs110re.nonscf.out 1.7 examples/example16/reference/AlAs110re.scf.out 1.7 examples/example17/reference/H2+H.axsf 1.7 examples/example17/reference/H2+H.dat 1.8 examples/example17/reference/H2+H.int 1.7 examples/example17/reference/H2+H.out 1.10 examples/example17/reference/H2+H.path 1.6 examples/example17/reference/H2+H.xyz 1.7 examples/example17/reference/asymmetric_H2+H.axsf 1.8 examples/example17/reference/asymmetric_H2+H.dat 1.8 examples/example17/reference/asymmetric_H2+H.int 1.8 examples/example17/reference/asymmetric_H2+H.out 1.10 examples/example17/reference/asymmetric_H2+H.path 1.6 examples/example17/reference/asymmetric_H2+H.xyz 1.8 examples/example17/reference/symmetric_H2+H.axsf 1.7 examples/example17/reference/symmetric_H2+H.dat 1.8 examples/example17/reference/symmetric_H2+H.int 1.7 examples/example17/reference/symmetric_H2+H.out 1.10 examples/example17/reference/symmetric_H2+H.path 1.6 examples/example17/reference/symmetric_H2+H.xyz 1.7 examples/example18/reference/new1.out 1.5 examples/example18/reference/new2.out 1.5 examples/example18/reference/new3.out 1.5 examples/example18/reference/new4.out 1.5 examples/example19/reference/h2o-mol1.out 1.6 examples/example19/reference/h2o-mol2.out 1.7 examples/example19/reference/h2o-mol3.out 1.7 examples/example20/reference/nh3.out 1.5 examples/example22/reference/pt.nscf.out 1.9 examples/example22/reference/pt.scf.out 1.9 examples/example22/reference/pt.tet.out 1.4 examples/example23/reference/h2o.efield.out 1.5 examples/example23/reference/h2o.wannier.out 1.5 examples/example25/reference/feo_LDA.out 1.4 examples/example25/reference/feo_LDA_again.out 1.4 examples/example25/reference/feo_standard.out 1.4 examples/example25/reference/feo_user_ns.out 1.4 examples/example25/reference/feo_wannier.out 1.4 examples/example25/reference/pmw.out 1.4 | Minor changes to scripts used to check and save examples All examples updated again (sorry), this time with ifort 8 Only pwcond refuses to work with this particular compiler |
16:30 | cavazzon |
CPV/compute_scf.f90
1.13 CPV/cp_fpmd.f90 1.17 CPV/cpr.f90 1.98 CPV/fromscra.f90 1.15 CPV/init.f90 1.16 CPV/init_run.f90 1.4 CPV/input.f90 1.78 CPV/restart_sub.f90 1.23 CPV/smcp.f90 1.36 CPV/waveinit.f90 1.7 Modules/read_namelists.f90 1.75 | - CP/FPMD clean-ups - CP: NEB is working again! (at least on the case of the example17) |
15:48 | giannozz |
examples/pwdiff.sh
1.4 | diff => diff -wib (less garbage on output) |
12:59 | giannozz |
pwtools/dynmat.f90
1.20 pwtools/rigid.f90 1.15 | Visualization of normal modes (sort of) for xcrysden added |
10:43 | cavazzon |
CPV/cp_restart.f90
1.18 | - CP/FPMD more meaningful error message when the restart file is not found, or is not writable |
09:03 | giannozz |
PP/stm.f90
1.18 | write cpu time in a form that can be easily parsed out |
2005-07-27 | |||
16:09 | cavazzon |
CPV/compute_scf.f90
1.12 CPV/cp_restart.f90 1.17 CPV/cprstart.f90 1.29 CPV/input.f90 1.77 CPV/ions.f90 1.17 CPV/main.f90 1.21 CPV/path_routines.f90 1.9 CPV/restart.f90 1.58 CPV/restart_sub.f90 1.22 Modules/electrons_base.f90 1.12 Modules/input_parameters.f90 1.70 Modules/ions_base.f90 1.29 Modules/printout_base.f90 1.8 Modules/read_namelists.f90 1.74 | - FPMD/CP variable "nbnd" and "nelec" are computed automatically if not specified in the input, like in PW - FPMD/CP directory for restart file now could be specified with the input parameter "scradir" in the control namelist - FPMD: NEB is working again! |
09:27 | giannozz |
examples/prediff.awk
1.11 | Skip more irrelevant lines (appearing in the output of cp and of neb) when comparing examples |
08:37 | giannozz |
examples/example14/reference/si.d3G.out
1.5 examples/example14/reference/si.d3X.out 1.5 | examples updated |
08:30 | giannozz |
D3/d3toten.f90
1.15 | write cpu times in such a way that they do no confuse check_example |
2005-07-26 | |||
16:59 | giannozz |
examples/example13/reference/cu.diis.out
1.5 | [no log message] |
16:58 | giannozz |
examples/example01/reference/al.band.cg.out
1.8 examples/example01/reference/al.band.david.out 1.8 examples/example01/reference/al.scf.cg.out 1.7 examples/example01/reference/al.scf.david.out 1.6 examples/example01/reference/cu.band.cg.out 1.8 examples/example01/reference/cu.band.david.out 1.8 examples/example01/reference/cu.scf.cg.out 1.6 examples/example01/reference/cu.scf.david.out 1.6 examples/example01/reference/ni.band.cg.out 1.8 examples/example01/reference/ni.band.david.out 1.8 examples/example01/reference/ni.scf.cg.out 1.6 examples/example01/reference/ni.scf.david.out 1.6 examples/example01/reference/si.band.cg.out 1.8 examples/example01/reference/si.band.david.out 1.8 examples/example01/reference/si.scf.cg.out 1.7 examples/example01/reference/si.scf.david.out 1.6 examples/example02/reference/c.phG.out 1.5 examples/example02/reference/c.scf.out 1.6 examples/example02/reference/ni.nscf.out 1.6 examples/example02/reference/ni.phX.out 1.5 examples/example02/reference/ni.scf.out 1.6 examples/example02/reference/si.nscfX.out 1.6 examples/example02/reference/si.nscfXsingle.out 1.6 examples/example02/reference/si.phG.out 1.5 examples/example02/reference/si.phX.out 1.5 examples/example02/reference/si.phXsingle.out 1.5 examples/example02/reference/si.scf.out 1.6 examples/example03/reference/al001.mm.out 1.7 examples/example03/reference/al001.rx.out 1.7 examples/example03/reference/co.rx.out 1.7 examples/example04/reference/si.md2.out 1.6 examples/example04/reference/si.md2_G3X.out 1.6 examples/example04/reference/si.md8.out 1.6 examples/example05/reference/si.band.out 1.6 examples/example05/reference/si.chdens.out 1.4 examples/example05/reference/si.plotband.out 1.3 examples/example05/reference/si.plotrho.out 1.3 examples/example05/reference/si.pp_rho.out 1.5 examples/example05/reference/si.scf.out 1.6 examples/example05/reference/sibands.ps 1.3 examples/example06/reference/alas.freq 1.5 examples/example06/reference/alas.ph.out 1.5 examples/example06/reference/alas.phdos 1.5 examples/example06/reference/alas.scf.out 1.7 examples/example06/reference/matdyn.modes 1.5 examples/example06/reference/q2r.out 1.5 examples/example07/reference/al.elph.out 1.4 examples/example07/reference/al.nscf.out 1.6 examples/example07/reference/al.nscf2.out 1.6 examples/example07/reference/al.ph.out 1.4 examples/example07/reference/al.scf.out 1.6 examples/example08/reference/ni.dos.out 1.6 examples/example08/reference/ni.pdos.out 1.4 examples/example08/reference/ni.pdos_atm#1(Ni)_wfc#1(s) 1.4 examples/example08/reference/ni.pdos_atm#1(Ni)_wfc#2(d) 1.4 examples/example08/reference/ni.scf.out 1.6 examples/example09/reference/sih4.dyn.out 1.4 examples/example09/reference/sih4.nm.out 1.4 examples/example09/reference/sih4.scf.out 1.6 examples/example10/reference/BP.out 1.6 examples/example10/reference/chg.out 1.6 examples/example11/reference/O.out 1.7 examples/example11/reference/O_gamma.out 1.5 examples/example11/reference/al.out 1.6 examples/example12/reference/AlwireAl.cond.out 1.4 examples/example12/reference/AlwireH.cond.out 1.6 examples/example12/reference/AlwireH.scf.out 1.7 examples/example12/reference/al.cond.out 1.5 examples/example12/reference/al.scf.out 1.7 examples/example12/reference/alwire.cond.out 1.5 examples/example12/reference/alwire.scf.out 1.7 examples/example12/reference/alwire1.scf.out 1.3 examples/example12/reference/bands.al.co 1.5 examples/example12/reference/bands.al.im 1.5 examples/example12/reference/bands.alwire.im 1.5 examples/example12/reference/bands.ni_down.im 1.5 examples/example12/reference/ni.cond.out 1.5 examples/example12/reference/ni.scf.out 1.7 examples/example12/reference/trans.alwireh 1.5 examples/example13/reference/cu.band.out 1.7 examples/example13/reference/cu.cg.out 1.8 examples/example13/reference/cu.scf.out 1.6 examples/example13/reference/fe.angl.out 1.7 examples/example13/reference/fe.band.out 1.7 examples/example13/reference/fe.pen.out 1.8 examples/example13/reference/fe.scf.out 1.7 examples/example13/reference/fe.total.out 1.4 examples/example13/reference/ni.band.out 1.7 examples/example13/reference/ni.scf.out 1.7 examples/example13/reference/o2.relax.out 1.8 examples/example14/reference/si.anh_G 1.5 examples/example14/reference/si.anh_X 1.5 examples/example14/reference/si.d3G.out 1.4 examples/example14/reference/si.d3X.out 1.4 examples/example14/reference/si.nscf.out 1.5 examples/example14/reference/si.phG.out 1.4 examples/example14/reference/si.phX.out 1.4 examples/example14/reference/si.scf.out 1.5 examples/example15/reference/alas.nscf.out 1.6 examples/example15/reference/alas.ram 1.4 examples/example15/reference/alas.ram.out 1.4 examples/example15/reference/alas.scf.out 1.6 examples/example15/reference/alas.sus 1.4 examples/example16/reference/AlAs110.pp_stm+.out 1.4 examples/example16/reference/AlAs110.pp_stm-.out 1.4 examples/example16/reference/AlAs110re.nonscf.out 1.6 examples/example16/reference/AlAs110re.scf.out 1.6 examples/example17/reference/H2+H.axsf 1.6 examples/example17/reference/H2+H.dat 1.7 examples/example17/reference/H2+H.int 1.6 examples/example17/reference/H2+H.out 1.9 examples/example17/reference/H2+H.path 1.5 examples/example17/reference/H2+H.xyz 1.6 examples/example17/reference/asymmetric_H2+H.axsf 1.7 examples/example17/reference/asymmetric_H2+H.dat 1.7 examples/example17/reference/asymmetric_H2+H.int 1.7 examples/example17/reference/asymmetric_H2+H.out 1.9 examples/example17/reference/asymmetric_H2+H.path 1.5 examples/example17/reference/asymmetric_H2+H.xyz 1.7 examples/example17/reference/symmetric_H2+H.axsf 1.6 examples/example17/reference/symmetric_H2+H.dat 1.7 examples/example17/reference/symmetric_H2+H.int 1.6 examples/example17/reference/symmetric_H2+H.out 1.9 examples/example17/reference/symmetric_H2+H.path 1.5 examples/example17/reference/symmetric_H2+H.xyz 1.6 examples/example18/reference/new1.out 1.4 examples/example18/reference/new2.out 1.4 examples/example18/reference/new3.out 1.4 examples/example18/reference/new4.out 1.4 examples/example19/reference/h2o-mol1.out 1.5 examples/example19/reference/h2o-mol2.out 1.6 examples/example19/reference/h2o-mol3.out 1.6 examples/example20/reference/nh3.out 1.4 examples/example22/reference/pt.cond.out 1.4 examples/example22/reference/pt.nscf.out 1.8 examples/example22/reference/pt.scf.out 1.8 examples/example22/reference/pt.tet.out 1.3 examples/example23/reference/h2o.efield.out 1.4 examples/example23/reference/h2o.wannier.out 1.4 examples/example24/reference/quartz.efg.out 1.3 examples/example24/reference/quartz.scf.out 1.5 examples/example25/reference/feo_LDA.in 1.3 examples/example25/reference/feo_LDA.out 1.3 examples/example25/reference/feo_LDA_again.out 1.3 examples/example25/reference/feo_standard.in 1.3 examples/example25/reference/feo_standard.out 1.3 examples/example25/reference/feo_user_ns.in 1.3 examples/example25/reference/feo_user_ns.out 1.3 examples/example25/reference/feo_wannier.in 1.3 examples/example25/reference/feo_wannier.out 1.3 examples/example25/reference/pmw.in 1.3 examples/example25/reference/pmw.out 1.3 | Examples updated - NOT ALL OF THEM HAVE BEEN VERIFIED Needed to try the daily test |
16:53 | giannozz |
examples/README
1.12 | DOc update |
2005-07-25 | |||
16:04 | giannozz |
Doc/INPUT_CHDENS
1.5 | Documentation (but not yet the GUI) updated |
16:03 | giannozz |
PP/Makefile
1.111 PP/chdens.f90 1.42 PP/dipole.f90 1.1 | Cleanup: dipole calculation extracted from chdens and put into a separate file. Note that : - both executables are still untested - no example is available for dipole calculation - more cleanup is coming, at the end of which the GUI will have to be updated |
13:43 | cavazzon |
pwtools/q2r.f90
1.17 pwtools/rigid.f90 1.14 | - intrinsic functions cmplx and sum were declared as complex(kind=dp) and PGI complains (and doesn't compile) about that |
13:08 | cavazzon |
PH/q_points.f90
1.5 | - variable iudyn was associated (with use) and declared in the same subroutine |
2005-07-21 | |||
13:24 | ballabio |
CPV/Makefile
1.59 CPV/get_cp.f90 1.1 CPV/get_fpmd.f90 1.1 CPV/get_program.f90 1.2 | eliminated include file [Gerardo] |
2005-07-20 | |||
14:57 | giannozz |
Doc/INPUT_PH
1.6 Doc/users-guide.tex 1.14 PH/bcast_ph_input.f90 1.15 PH/openfilq.f90 1.19 PH/phq_readin.f90 1.36 PH/phq_recover.f90 1.15 PH/phq_summary.f90 1.14 PH/q_points.f90 1.4 PH/raman.f90 1.4 pwtools/Makefile 1.49 pwtools/matdyn.f90 1.22 pwtools/q2r.f90 1.16 pwtools/rigid.f90 1.13 | Updated documentation for simplified interatomic force constants calculation A file containing information on the q-point grid is written by ph.x and read by q2r.x, thus making the process less clumsy The phonon code does not restart automatically any longer unless instructed to do so by setting input variable "recover" Misc cleanup |
14:23 | giannozz |
examples/example06/README
1.2 examples/example06/run_example 1.5 examples/example06/reference/alas.freq 1.4 examples/example06/reference/alas.nscf.out 1.7 examples/example06/reference/alas.ph.out 1.4 examples/example06/reference/alas.phG.out 1.4 examples/example06/reference/alas.phdos 1.4 examples/example06/reference/alas.scf.out 1.6 examples/example06/reference/matdyn.modes 1.4 examples/example06/reference/q2r.out 1.4 | Example for phonon dispersion calculation updated |
14:16 | cavazzon |
CPV/Makefile
1.58 CPV/cprstart.f90 1.28 CPV/get_program.f90 1.1 CPV/main.f90 1.20 CPV/start.f90 1.7 CPV/stop_run.f90 1.3 | - now cp.x and fpmd.x are compiled using the same PROGRAM file (cprstart.f90). The new subroutine get_program sets the strings program_name ( CP90 for cp.x and FPMD for fpmd.x ), to distinguish the call tree - change required by NEB |
2005-07-19 | |||
15:09 | sbraccia |
upftools/nclib.f90
1.5 upftools/write_upf.f90 1.4 | Pseudopotential converter updated for metagga. C.S. |
12:43 | giannozz |
PP/elf.f90
1.15 | Elf + Ultrasoft: avoid error with negative charge |
02:58 | sbraccia |
CPV/main_loops.f90
1.10 | NEB in CP: stdout was not reconnected to unit 6. C.S. |
2005-07-18 | |||
02:56 | sbraccia |
CPV/input.f90
1.76 Modules/bfgs_module.f90 1.42 Modules/constraints_module.f90 1.18 PW/compute_fes_grads.f90 1.6 PW/input.f90 1.133 | Cleanup of unused variables. C.S. |
01:16 | sbraccia |
CPV/compute_scf.f90
1.11 CPV/cprstart.f90 1.27 CPV/dealloc.f90 1.7 CPV/init.f90 1.15 CPV/init_run.f90 1.3 CPV/input.f90 1.75 CPV/ions_nose.f90 1.4 CPV/main_loops.f90 1.9 CPV/path_routines.f90 1.8 CPV/stop_run.f90 1.2 | Greneral cleanup. NEB works again also with the CP code. C.S. |
2005-07-16 | |||
15:15 | sbraccia |
Modules/path_base.f90
1.39 Modules/path_opt_routines.f90 1.14 PW/compute_scf.f90 1.37 | Fixed a severe bug in the NEB restart procedure. The broyden optimiser has been made simpler (the previous version did't work well). C.S. |
2005-07-15 | |||
20:57 | kkudin |
Doc/INPUT_CP
1.17 | added conversion between THz and cm^{-1} for those who are THz challenged Kostya |
13:20 | sbraccia |
PP/Makefile
1.110 PH/Makefile 1.95 PWCOND/Makefile 1.60 Gamma/Makefile 1.97 atomic/Makefile 1.21 D3/Makefile 1.87 | Fixed dependencies from metagga. C.S. |
06:52 | kkudin |
CPV/smlam.f90
1.6 | Slightly change how the string is reparameterized. example26 still needs good verification ... Kostya |
02:12 | kkudin |
Doc/INPUT_CP
1.16 | added description of electron_dynamics='cg' Kostya |
01:52 | kkudin |
CPV/cpr.f90
1.97 CPV/input.f90 1.74 | Set electronic kinetic energy for CG to 0 Convert electron_dynamics='cg' to tcg=.true. in CP code In principle, input variable 'tcg' should be removed at some point Kostya |
01:09 | kkudin |
CPV/cg_sub.f90
1.13 | Fixed a bug that prevented CG from working with ionic dynamics Kostya |
2005-07-14 | |||
21:58 | sbraccia |
examples/example27/README
1.1 examples/example27/run_example 1.1 pseudo/C.meta.tm.UPF 1.1 pseudo/Hmeta.tm.UPF 1.1 examples/example27/reference/new1.out 1.1 | Example for meta-gga (contributed by Xiaofei Wang). C.S. |
20:01 | sbraccia |
flib/more_functionals.f90
1.8 CPV/cp_fpmd.f90 1.16 CPV/read_pseudo.f90 1.35 Modules/functionals.f90 1.11 | The flag that identifies meta-gga XC is now TPSS (to avoid conflicts with other possible implementations of meta-gga). C.S. |
18:12 | sbraccia |
Modules/path_base.f90
1.38 | Fixed a bug in NEB that appeared after removing PBCs. C.S. |
2005-07-13 | |||
19:35 | sbraccia |
Modules/functionals.f90
1.10 PW/Makefile 1.100 PW/read_ncpp.f90 1.17 PW/readvan.f90 1.16 PW/upf_to_internal.f90 1.14 | Added a check that prevents pwscf to run with a metagga pseudopotential. C.S. |
19:03 | sbraccia |
CPV/read_pseudo.f90
1.34 Modules/functionals.f90 1.9 Modules/metagga.f90 1.2 | Fixed the a bug in the metagga. C.S. |
18:22 | sbraccia |
CPV/Makefile
1.57 CPV/cp_fpmd.f90 1.15 CPV/cplib.f90 1.92 CPV/cplib_meta.f90 1.1 CPV/dealloc.f90 1.6 CPV/exch_corr.f90 1.16 CPV/init_run.f90 1.2 CPV/mainvar.f90 1.7 CPV/metaxc.f90 1.1 CPV/modules.f90 1.43 CPV/read_pseudo.f90 1.33 Modules/Makefile 1.58 Modules/functionals.f90 1.8 Modules/metagga.f90 1.1 flib/more_functionals.f90 1.7 | META-GGA implemented (by Xiaofei Wang) in the CP code for norm-conserving pseudopotentials only. C.S. |
02:29 | kkudin |
Doc/INPUT_CP
1.15 | Updated the description of Nose-Hoover chain thermostats, including the "massive" chains Kostya |
2005-07-12 | |||
22:21 | sbraccia |
CPV/smcp.f90
1.35 | Cleanup of modules. C.S. |
20:08 | sbraccia |
Modules/cell_base.f90
1.32 Modules/control_flags.f90 1.40 Modules/electrons_base.f90 1.11 Modules/energies.f90 1.11 Modules/ions_base.f90 1.28 CPV/Makefile 1.56 CPV/berryion.f90 1.5 CPV/bforceion.f90 1.4 CPV/cpr.f90 1.96 CPV/init_run.f90 1.1 CPV/main_loops.f90 1.8 | Added a routine that initialise the cp code (previously done in cpr). This routine is called by cpr_loop. This has required some variables previously local to cpr to be moved into modules. C.S. |
19:02 | silviu |
Doc/INPUT_CP
1.14 | Syntax error. S.Z. |
2005-07-11 | |||
13:16 | sbraccia |
PW/move_ions.f90
1.47 | Fixed an error in the printout. C.S. |
11:10 | sbraccia |
Modules/Makefile
1.57 Modules/path_io_routines.f90 1.25 Modules/path_reparametrisation.f90 1.2 Modules/supercell.f90 1.3 PW/Makefile 1.99 pwtools/Makefile 1.48 pwtools/path_int.f90 1.13 Gamma/Makefile 1.96 PH/Makefile 1.94 | Removed unnecessary supercell file. NEB does not use pbc. C.S. |
2005-07-10 | |||
23:48 | sbraccia |
PW/Makefile
1.98 PW/pwscf.f90 1.32 PW/stop_pw.f90 1.22 PW/stop_run.f90 1.1 CPV/Makefile 1.55 CPV/stop_pw.f90 1.3 Modules/path_base.f90 1.37 | stop_pw renamed stop_run to be consistent with the similar rutine for cp. C.S. |
21:42 | sbraccia |
CPV/Makefile
1.54 CPV/cpr.f90 1.95 CPV/cprstart.f90 1.26 CPV/stop_run.f90 1.1 CPV/wannier.f90 1.17 | Added to cp a subroutine to stop the code (similar to stop_pw). C.S. |
19:58 | cavazzon |
CPV/cp_restart.f90
1.16 CPV/restart.f90 1.57 Modules/xml_io_base.f90 1.3 | - some changes in restart file to add tags of NEWPUNCH |
19:27 | sbraccia |
CPV/cpr.f90
1.94 CPV/cprstart.f90 1.25 CPV/smcp.f90 1.34 | Cleanup. Removed "#ifdef __SMD" that was set as xlf workaround, with the result that smd stuff was never compiled and was no longer working. C.S. |
2005-07-08 | |||
16:29 | dalcorso |
Modules/read_cards.f90
1.44 | occupations='from_input' in the noncollinear case. |
15:18 | dalcorso |
examples/example11/reference/O.out
1.6 | O.out was almost empty. Restored the reference output. |
13:54 | giannozz |
Doc/INPUT_PW
1.37 Doc/users-guide.tex 1.13 | Documentation update |
13:53 | giannozz |
atomic_doc/INPUT_LD1
1.19 | Update |
13:52 | giannozz |
examples/example09/run_example
1.7 examples/example09/reference/sih4.dyn.out 1.3 | Minor update |
13:52 | giannozz |
Gamma/phcg.f90
1.8 Gamma/solve_ph.f90 1.16 Gamma/writedyn.f90 1.6 | Cleanup of the restart mess |
02:56 | sbraccia |
CPV/cprstart.f90
1.24 CPV/input.f90 1.73 CPV/main_loops.f90 1.7 CPV/start.f90 1.6 | Cleanup. C.S. |
2005-07-07 | |||
19:54 | sbraccia |
CPV/cpr.f90
1.93 CPV/ions.f90 1.16 PW/dynamics.f90 1.38 Modules/constraints_module.f90 1.17 | Fixed another error in the implementation of SHAKE: masses in hartree are twice the masses in rydberges. C.S. |
2005-07-06 | |||
23:11 | sbraccia |
CPV/cpr.f90
1.92 CPV/wannier.f90 1.16 | Cleanup of module dependencies. C.S. |
2005-07-05 | |||
22:18 | sbraccia |
Modules/constraints_module.f90
1.16 PW/dynamics.f90 1.37 | Fixed an error in the Verlet dynamics recently implemented for pwscf. C.S. |
21:02 | kkudin |
CPV/cp_restart.f90
1.15 CPV/cpr.f90 1.91 CPV/input.f90 1.72 CPV/ions_nose.f90 1.3 CPV/ions_positions.f90 1.3 CPV/main.f90 1.19 CPV/print_out.f90 1.14 CPV/smcp.f90 1.33 Modules/input_parameters.f90 1.69 Modules/ions_base.f90 1.27 Modules/read_namelists.f90 1.73 | by Kostya This patch adds "massive" Nose-Hoover chains for ions (i.e. each ion can have a separate NH chain attached to it) Some fixes are still needed in different places: -the information on the number of NH chains [nhpdim] needs to be saved and read from the restart file (not done now) -the NH velocities also need to be all saved [nhpdim*nhpcl] -an input option needs to be added to zero out the NH velocities during a restart in order to permit "on the fly" thermostat changes -deallocation of the module variables gives glibc error with IFC 8.0 & 8.1 in cpr.f90 |
20:06 | sbraccia |
Doc/INPUT_CP
1.13 | Fixed an error in the definition of nbnd. C.S. |
2005-07-04 | |||
10:57 | degironc |
Modules/input_parameters.f90
1.68 PW/electrons.f90 1.85 PW/exx.f90 1.9 PW/input.f90 1.132 | some bugs in EXX corrected SdG |
10:34 | cavazzon |
Makefile
1.98 CPV/cpr.f90 1.90 CPV/input.f90 1.71 CPV/mainvar.f90 1.6 CPV/modules.f90 1.42 CPV/move_electrons.f90 1.3 CPV/path_routines.f90 1.7 CPV/potentials.f90 1.19 CPV/pseudopot.f90 1.14 CPV/read_pseudo.f90 1.32 CPV/smcp.f90 1.32 CPV/stress.f90 1.15 Gamma/Makefile 1.95 Modules/cell_base.f90 1.31 PH/Makefile 1.93 | - cell_base, added support for cell input units, ex: CELL_PARAMETERS (angstrom) - core charge, same module between CPV and FPMD - Makefile: added dependency between "mods" and "libiotk" - Makefile: fix for dependencies in PH and Gamma when __NEWPUNCH is defined |
2005-07-03 | |||
23:56 | sbraccia |
CPV/cp_restart.f90
1.14 Modules/xml_io_base.f90 1.2 PW/pw_restart.f90 1.4 | More merging of cp_restart and pw_restart. C.S. |
16:58 | sbraccia |
CPV/wannier_base.f90
1.3 | Fixed a trivial error (not indicated by ifort!!!). C.S. |
2005-07-02 | |||
02:52 | sbraccia |
Modules/Makefile
1.56 Modules/xml_io_base.f90 1.1 CPV/cp_restart.f90 1.13 PW/Makefile 1.97 PW/pw_restart.f90 1.3 | Added a common module that contains (some of) the subroutines used to write the various sections of the XML restart/punch file. C.S. |
2005-07-01 | |||
20:39 | sbraccia |
CPV/input.f90
1.70 CPV/wannier.f90 1.15 CPV/wannier_base.f90 1.2 CPV/wf.f90 1.22 Modules/input_parameters.f90 1.67 Modules/read_cards.f90 1.43 Modules/read_namelists.f90 1.72 | Added a card for plotting wannier functions (and related stuff). C.S. |
14:26 | sbraccia |
CPV/Makefile
1.53 CPV/cpr.f90 1.89 CPV/input.f90 1.69 CPV/wannier.f90 1.14 CPV/wannier_base.f90 1.1 CPV/wf.f90 1.21 Modules/input_parameters.f90 1.66 Modules/read_namelists.f90 1.71 | Added a namelist for cp-dynamics with wannier functions (and related stuff). C.S. |
08:02 | dalcorso |
examples/example13/run_example
1.9 | Updated ni.scf.in. starting_magnetization defined only once. (Thanks to W. Yu). |
2005-06-30 | |||
18:57 | sbraccia |
PW/openfil.f90
1.20 PW/pw_restart.f90 1.2 | Some new stuff about XML punch-file. C.S. |
12:53 | sbraccia |
CPV/cpr.f90
1.88 CPV/cpr_mod.f90 1.10 | Again some fix for making constrained dynamics compatible with fixed ions. C.S. |
10:10 | sbraccia |
PW/compute_fes_grads.f90
1.5 | I forgot to commit this file after updating the constrained dynamics. C.S. |
2005-06-29 | |||
21:26 | sbraccia |
Doc/INPUT_CP
1.12 Doc/INPUT_FPMD 1.8 Doc/INPUT_PW 1.36 | Minor fixes. C.S. |
21:22 | sbraccia |
CPV/cpr.f90
1.87 CPV/ions.f90 1.15 Modules/constraints_module.f90 1.15 PW/dynamics.f90 1.36 | Constrained dynamics made compatible with fixed ions (if_pos). C.S. |
2005-06-28 | |||
15:50 | sbraccia |
PW/Makefile
1.96 PW/input.f90 1.131 PW/punch.f90 1.21 PW/pw_restart.f90 1.1 PW/read_conf_from_file.f90 1.11 | First (tentative) version of the XML punch-file. Not yet ready to be used. The new file is written (together with the old one) and used if the code is compiled with -D__NEWPUNCH. C.S. |
15:05 | sbraccia |
Gamma/Makefile
1.94 | dynamics.o removed from the list of objects. C.S. |
07:55 | giannozz |
pwtools/dynmat.f90
1.19 pwtools/pwi2xsf.sh 1.5 | Minor changes in the output |
2005-06-27 | |||
20:24 | sbraccia |
Modules/bfgs_module.f90
1.41 | Minor modificaions. C.S. |
20:21 | sbraccia |
Modules/constraints_module.f90
1.14 CPV/cpr.f90 1.86 CPV/input.f90 1.68 CPV/ions.f90 1.14 PW/dynamics.f90 1.35 PW/move_ions.f90 1.46 | Fixed some bugs in the implementation of SHAKE. MD in PWscf is performed with standard Verlet algorithm to have a single implementation of SHAKE (velocity Verlet uses RATTLE). C.S. |
13:11 | degironc |
Modules/input_parameters.f90
1.65 PW/electrons.f90 1.84 PW/exx.f90 1.8 PW/h_psi.f90 1.18 PW/input.f90 1.130 PW/print_clock_pw.f90 1.17 PW/set_kup_and_kdw.f90 1.6 PW/setup.f90 1.63 PW/v_of_rho.f90 1.21 | more EXX experimental stuff stefano |
2005-06-22 | |||
13:56 | giannozz |
flib/inpfile.f90
1.4 | oops... |
11:08 | cavazzon |
CPV/cplib.f90
1.91 CPV/vofrho2.f90 1.7 | - bug fix, variable rhoc used and passed as argument in vofrho |
10:16 | giannozz |
upftools/any2upf.f90
1.9 upftools/cpmd2upf.f90 1.14 upftools/fhi2upf.f90 1.9 upftools/ncpp2upf.f90 1.10 upftools/oldcp2upf.f90 1.8 upftools/rrkj2upf.f90 1.8 upftools/uspp2upf.f90 1.8 upftools/vdb2upf.f90 1.8 | Filenames from command line read in a single routine (get_file |
10:08 | giannozz |
PP/plotband.f90
1.16 PP/plotrho.f90 1.17 flib/inpfile.f90 1.3 pwtools/dist.f 1.11 | g95 doesn't like any longer iargc to be defined external Filenames from command line read in a single routine (get_file) |
08:30 | cavazzon |
upftools/fpmd2upf.f90
1.13 | - added a call to input_from_file. |
08:29 | cavazzon |
clib/Makefile
1.12 clib/cpflush.c 1.4 | - cpflush substituted everywhere with flush_unit |
08:28 | cavazzon |
CPV/chargedensity.f90
1.8 CPV/cp_restart.f90 1.12 CPV/cplib.f90 1.90 CPV/cpr.f90 1.85 CPV/cptypes.f90 1.8 CPV/emptystates.f90 1.10 CPV/fpmdpp.f90 1.3 CPV/fromscra.f90 1.14 CPV/guess.f90 1.5 CPV/init.f90 1.14 CPV/main.f90 1.18 CPV/modules.f90 1.41 CPV/nlcc.f90 1.6 CPV/potentials.f90 1.18 CPV/pseudopot.f90 1.13 CPV/read_pseudo.f90 1.31 CPV/restart.f90 1.56 CPV/restart_sub.f90 1.21 CPV/runcg.f90 1.12 CPV/runcg_ion.f90 1.9 CPV/rundiis.f90 1.11 CPV/runsd.f90 1.9 CPV/smcp.f90 1.31 CPV/stress.f90 1.14 CPV/wave.f90 1.9 CPV/waveinit.f90 1.6 | - restart tags now using those suggested by CS - flags for core cor. (nlcc, nlcc_any) used in FPMD too - fixed a bug in read_pseudo.f90 ( related to nlcc ) - other merging anc clean-ups |
08:21 | cavazzon |
Modules/griddim.f90
1.8 Modules/readpseudo.f90 1.11 | - output format changed to avoid *** - more informative error message |
07:16 | giannozz |
upftools/vanderbilt.f90
1.3 | Use the "rcut" field in USPP to store rinner instead of 10 |
07:14 | giannozz |
atomic/Makefile
1.20 atomic/ld1_readin.f90 1.24 atomic/ld1_writeout.f90 1.13 atomic/write_cpmd.f90 1.1 atomic/write_pseudo.f90 1.7 | Misc patches from Axel |
2005-06-21 | |||
22:37 | kkudin |
CPV/cpr.f90
1.84 Modules/ions_base.f90 1.26 Modules/printout_base.f90 1.7 | Added ind_bck array to be used with the CP code. The main purpose is to be able to print atoms in the input order with atomic labels (and not sorted). Subroutine print_pos_in needs to be uncommented in cpr.f90, for now it is not activated in order to double check possible compatibility issues with other codes. When activated, the file *.pos will have positions in angstroms readable by any XYZ reader. |
22:31 | kkudin |
Doc/INPUT_CP
1.11 | Added a description of the Nose-Hoover chain variables, specifically, nhpcl & ndega |
2005-06-20 | |||
12:33 | giannozz |
Makefile
1.97 TODO 1.56 cl2html.pl 1.1 cvs2cl.pl 1.2 Doc/users-guide.tex 1.12 | "make log" produces a ChangeLog file: bug fixed, html format added (Axel Kohlmeyer) |
12:12 | giannozz |
examples/example01/reference/al.band.cg.out
1.7 examples/example01/reference/al.band.david.out 1.7 examples/example01/reference/al.scf.cg.out 1.6 examples/example01/reference/al.scf.david.out 1.5 examples/example01/reference/cu.band.cg.out 1.7 examples/example01/reference/cu.band.david.out 1.7 examples/example01/reference/cu.scf.cg.out 1.5 examples/example01/reference/cu.scf.david.out 1.5 examples/example01/reference/ni.band.cg.out 1.7 examples/example01/reference/ni.band.david.out 1.7 examples/example01/reference/ni.scf.cg.out 1.5 examples/example01/reference/ni.scf.david.out 1.5 examples/example01/reference/si.band.cg.out 1.7 examples/example01/reference/si.band.david.out 1.7 examples/example01/reference/si.scf.cg.out 1.6 examples/example01/reference/si.scf.david.out 1.5 examples/example02/reference/c.phG.out 1.4 examples/example02/reference/c.scf.out 1.5 examples/example02/reference/ni.nscf.out 1.5 examples/example02/reference/ni.phX.out 1.4 examples/example02/reference/ni.scf.out 1.5 examples/example02/reference/si.nscfX.out 1.5 examples/example02/reference/si.nscfXsingle.out 1.5 examples/example02/reference/si.phG.out 1.4 examples/example02/reference/si.phX.out 1.4 examples/example02/reference/si.phXsingle.out 1.4 examples/example02/reference/si.scf.out 1.5 examples/example03/reference/al001.mm.out 1.6 examples/example03/reference/al001.rx.out 1.6 examples/example03/reference/co.rx.out 1.6 examples/example04/reference/si.md2.out 1.5 examples/example04/reference/si.md2_G3X.out 1.5 examples/example04/reference/si.md8.out 1.5 examples/example05/reference/si.band.out 1.5 examples/example05/reference/si.chdens.out 1.3 examples/example05/reference/si.plotband.out 1.2 examples/example05/reference/si.plotrho.out 1.2 examples/example05/reference/si.pp_rho.out 1.4 examples/example05/reference/si.rho.dat 1.2 examples/example05/reference/si.rho.ps 1.2 examples/example05/reference/si.scf.out 1.5 examples/example05/reference/sibands.dat 1.2 examples/example05/reference/sibands.ps 1.2 examples/example05/reference/sicharge 1.2 examples/example06/reference/alas.freq 1.3 examples/example06/reference/alas.nscf.out 1.6 examples/example06/reference/alas.ph.out 1.3 examples/example06/reference/alas.phG.out 1.3 examples/example06/reference/alas.phdos 1.3 examples/example06/reference/alas.scf.out 1.5 examples/example06/reference/matdyn.modes 1.3 examples/example06/reference/q2r.out 1.3 examples/example07/reference/al.elph.out 1.3 examples/example07/reference/al.nscf.out 1.5 examples/example07/reference/al.nscf2.out 1.5 examples/example07/reference/al.ph.out 1.3 examples/example07/reference/al.scf.out 1.5 examples/example08/reference/ni.dos 1.3 examples/example08/reference/ni.dos.out 1.5 examples/example08/reference/ni.pdos.out 1.3 examples/example08/reference/ni.pdos_atm#1(Ni)_wfc#1(s) 1.3 examples/example08/reference/ni.pdos_atm#1(Ni)_wfc#2(d) 1.3 examples/example08/reference/ni.pdos_tot 1.3 examples/example08/reference/ni.scf.out 1.5 examples/example10/reference/BP.out 1.5 examples/example10/reference/chg.out 1.5 examples/example11/reference/O.out 1.5 examples/example11/reference/O_gamma.out 1.4 examples/example11/reference/al.out 1.5 examples/example12/reference/AlwireAl.cond.out 1.3 examples/example12/reference/AlwireH.cond.out 1.5 examples/example12/reference/AlwireH.scf.out 1.6 examples/example12/reference/al.cond.out 1.4 examples/example12/reference/al.scf.out 1.6 examples/example12/reference/alwire.cond.out 1.4 examples/example12/reference/alwire.scf.out 1.6 examples/example12/reference/alwire1.scf.out 1.2 examples/example12/reference/bands.al.co 1.4 examples/example12/reference/bands.al.im 1.4 examples/example12/reference/bands.alwire.co 1.3 examples/example12/reference/bands.alwire.im 1.4 examples/example12/reference/bands.alwire.re 1.4 examples/example12/reference/bands.ni_down.im 1.4 examples/example12/reference/bands.ni_down.re 1.3 examples/example12/reference/ni.cond.out 1.4 examples/example12/reference/ni.scf.out 1.6 examples/example12/reference/trans.alwireh 1.4 examples/example13/reference/cu.band.out 1.6 examples/example13/reference/cu.cg.out 1.7 examples/example13/reference/cu.scf.out 1.5 examples/example13/reference/fe.angl.out 1.6 examples/example13/reference/fe.band.out 1.6 examples/example13/reference/fe.pen.out 1.7 examples/example13/reference/fe.scf.out 1.6 examples/example13/reference/fe.total.out 1.3 examples/example13/reference/ni.band.out 1.6 examples/example13/reference/ni.scf.out 1.6 examples/example13/reference/o2.relax.out 1.7 examples/example14/reference/si.anh_G 1.4 examples/example14/reference/si.anh_X 1.4 examples/example14/reference/si.d3G.out 1.3 examples/example14/reference/si.d3X.out 1.3 examples/example14/reference/si.nscf.out 1.4 examples/example14/reference/si.phG.out 1.3 examples/example14/reference/si.phX.out 1.3 examples/example14/reference/si.scf.out 1.4 examples/example15/reference/alas.nscf.out 1.5 examples/example15/reference/alas.ram 1.3 examples/example15/reference/alas.ram.out 1.3 examples/example15/reference/alas.scf.out 1.5 examples/example15/reference/alas.sus 1.3 examples/example16/reference/AlAs110+1.0eV.ps 1.3 examples/example16/reference/AlAs110-1.0eV.ps 1.3 examples/example16/reference/AlAs110.pp_stm+.out 1.3 examples/example16/reference/AlAs110.pp_stm-.out 1.3 examples/example16/reference/AlAs110re.nonscf.out 1.5 examples/example16/reference/AlAs110re.scf.out 1.5 examples/example17/reference/H2+H.axsf 1.5 examples/example17/reference/H2+H.dat 1.6 examples/example17/reference/H2+H.int 1.5 examples/example17/reference/H2+H.out 1.8 examples/example17/reference/H2+H.path 1.4 examples/example17/reference/H2+H.xyz 1.5 examples/example17/reference/asymmetric_H2+H.axsf 1.6 examples/example17/reference/asymmetric_H2+H.dat 1.6 examples/example17/reference/asymmetric_H2+H.int 1.6 examples/example17/reference/asymmetric_H2+H.out 1.8 examples/example17/reference/asymmetric_H2+H.path 1.4 examples/example17/reference/asymmetric_H2+H.xyz 1.6 examples/example17/reference/symmetric_H2+H.axsf 1.5 examples/example17/reference/symmetric_H2+H.dat 1.6 examples/example17/reference/symmetric_H2+H.int 1.5 examples/example17/reference/symmetric_H2+H.out 1.8 examples/example17/reference/symmetric_H2+H.path 1.4 examples/example17/reference/symmetric_H2+H.xyz 1.5 examples/example18/reference/new1.out 1.3 examples/example18/reference/new2.out 1.3 examples/example18/reference/new3.out 1.3 examples/example18/reference/new4.out 1.3 examples/example19/reference/h2o-mol1.out 1.4 examples/example19/reference/h2o-mol2.out 1.5 examples/example19/reference/h2o-mol3.out 1.5 examples/example20/reference/nh3.out 1.3 examples/example22/reference/pt.cond.out 1.3 examples/example22/reference/pt.nscf.out 1.7 examples/example22/reference/pt.scf.out 1.7 examples/example22/reference/pt.tet.out 1.2 examples/example23/reference/h2o.efield.out 1.3 examples/example23/reference/h2o.wannier.out 1.3 examples/example24/reference/quartz.efg.out 1.2 examples/example24/reference/quartz.scf.out 1.4 examples/example25/reference/feo_LDA.in 1.2 examples/example25/reference/feo_LDA.out 1.2 examples/example25/reference/feo_LDA_again.out 1.2 examples/example25/reference/feo_standard.in 1.2 examples/example25/reference/feo_standard.out 1.2 examples/example25/reference/feo_user_ns.in 1.2 examples/example25/reference/feo_user_ns.out 1.2 examples/example25/reference/feo_wannier.in 1.2 examples/example25/reference/feo_wannier.out 1.2 examples/example25/reference/pmw.in 1.2 examples/example25/reference/pmw.out 1.2 | Examples updated |
2005-06-17 | |||
13:27 | degironc |
D3/close_open.f90
1.10 D3/openfild3.f90 1.11 Gamma/cg_setup.f90 1.19 PH/openfilq.f90 1.18 PH/phonon.f90 1.31 PH/solve_e.f90 1.33 PH/solve_e2.f90 1.8 PH/solve_linter.f90 1.37 PP/openfil_pp.f90 1.5 PP/pw2casino.f90 1.27 PW/bfgs.f90 1.23 PW/compute_fes_grads.f90 1.4 PW/compute_scf.f90 1.36 PW/diropn.f90 1.11 PW/dynamics.f90 1.34 PW/electrons.f90 1.83 PW/force_hub.f90 1.20 PW/io_pot.f90 1.13 PW/mix_pot.f90 1.8 PW/mix_rho.f90 1.46 PW/move_ions.f90 1.45 PW/openfil.f90 1.19 PW/potinit.f90 1.31 PW/read_conf_from_file.f90 1.10 PW/read_file.f90 1.20 PW/restart.f90 1.50 PW/restart_from_file.f90 1.11 PW/restart_in_electrons.f90 1.11 PW/restart_in_ions.f90 1.14 PW/save_in_cbands.f90 1.6 PW/save_in_electrons.f90 1.6 PW/save_in_ions.f90 1.6 PW/seqopn.f90 1.8 PW/stop_pw.f90 1.21 PW/stres_hub.f90 1.20 PW/update_pot.f90 1.32 PW/vcsmd.f90 1.23 |
seqopn.f90 and diropn.f90 modified in such a way that the name of
all files open by seqopn.f90 and diropn.f90 in the TMP_DIR have the
general form "prefix"."extension" where extension is the only part of
the filename passed as an argument. This should avoid conflicts between
different jobs running at the same time and sharing the same TMP_DIR
(provided they have different prefixes ...) All examples (from 1 to 26) give the same output as before on my pc. Please let me know if you notice unexpected behaviours. stefano PS: example26 apparently does nothing (even giving the command run_example 7).. As it uses cp.x which does not use seqopn/diropn routines this behaviour cannot be due to the present changes. |
2005-06-16 | |||
02:55 | sbraccia |
PW/compute_fes_grads.f90
1.3 | Again an error in the restart file for the computation of free-energy barriers. C.S. |
2005-06-14 | |||
21:10 | sbraccia |
Doc/CREDITS
1.11 | credits updated. C.S. |
15:09 | giannozz |
Gamma/cg_readin.f90
1.27 | Added check: double grid not allowed |
15:07 | sbraccia |
Modules/path_io_routines.f90
1.24 | Fixed an error in the way the restart file was read. C.S. |
2005-06-13 | |||
16:35 | sbraccia |
Modules/coarsegrained_vars.f90
1.2 Modules/constraints_module.f90 1.13 Modules/path_base.f90 1.36 Modules/path_io_routines.f90 1.23 PW/clean_pw.f90 1.25 PW/compute_fes_grads.f90 1.2 PW/compute_scf.f90 1.35 PW/dynamics.f90 1.33 | Fixed some bugs in the code for the computation of free energy barriers. C.S. |
14:08 | suriano |
PW/exx.f90
1.7 | EXX: now divergency works also with more than one k point. Antonio Suriano |
12:52 | suriano |
PW/exx.f90
1.6 | EXX: bug in divergency. Now only first time the factor is computed. Antonio Suriano |
2005-06-10 | |||
07:56 | giannozz |
examples/example09/README
1.2 examples/example09/run_example 1.6 examples/example09/reference/sih4.dyn.out 1.2 examples/example09/reference/sih4.nm.out 1.3 examples/example09/reference/sih4.scf.out 1.5 | Example 09 updated |
2005-06-09 | |||
18:11 | giannozz |
pwtools/dynmat.f90
1.18 pwtools/matdyn.f90 1.21 pwtools/q2r.f90 1.15 pwtools/rigid.f90 1.12 | More dynamical allocation and more cleanup |
14:29 | giannozz |
pwtools/dynmat.f90
1.17 pwtools/matdyn.f90 1.20 | Static allocation replaced by dynamical allocation, cleanup |
09:28 | giannozz |
examples/example06/run_example
1.4 | Update to new input format for dynmat and matdyn |
09:28 | giannozz |
examples/example09/run_example
1.5 | Update to new input format for dynmat |
09:27 | giannozz |
pwtools/dynmat.f90
1.16 | re-enable ASR on Z*, indent |
07:36 | giannozz |
flib/inpfile.f90
1.2 | More accurate error message |
07:34 | giannozz |
PH/phq_readin.f90
1.35 PW/input.f90 1.129 Gamma/cg_readin.f90 1.26 PWCOND/do_cond.f90 1.13 pwtools/matdyn.f90 1.19 pwtools/q2r.f90 1.14 | New routine input_from_file called everywhere |
07:34 | giannozz |
PP/bands.f90
1.28 PP/chdens.f90 1.41 PP/dos.f90 1.28 PP/elf.f90 1.14 PP/postproc.f90 1.15 PP/projwfc.f90 1.41 | New routine input_from_file called everywhere Untested changes to ELF for the case US + double grid (the kinetic energy density is still incorrect but less than before) |
2005-06-08 | |||
21:46 | cavazzon |
CPV/wf.f90
1.20 | PGI compiler ( 6.0 ) complains about the function declaration: COMPLEX(KIND=dbl) FUNCTION somefunction( ) USE kinds, only: dbl He want to see: FUNCTION somefunction() USE kinds, only: dbl COMPLEX(KIND=dbl) :: somefunction The second is for sure a correct construct, but honestly I don't remember if the first is wrong, it seems not, then most probably the error is a pgi bug! |
21:30 | cavazzon |
CPV/cp_fpmd.f90
1.14 CPV/cp_restart.f90 1.11 CPV/input.f90 1.67 CPV/nl.f90 1.9 CPV/potentials.f90 1.17 CPV/pseudopot.f90 1.12 Modules/recvec.f90 1.16 flib/Makefile 1.39 flib/inpfile.f90 1.1 | - in CP/FPMD added the possibility to specify input with command line parameter -input like in PW - restart file layout modified |
11:15 | suriano |
PW/exx.f90
1.5 | Separate subroutine to calculate factor for divergency. Antonio Suriano |
10:12 | giannozz |
PW/init_us_1.f90
1.29 | Do not allow nqlc to be set to less than 0 if there are only local pseudopotentials in the system (Andrea Ferretti) |
2005-06-07 | |||
19:02 | sbraccia |
Doc/INPUT_PW
1.35 | Doc updated. C.S. |
17:22 | giannozz |
pwtools/dynmat.f90
1.15 pwtools/matdyn.f90 1.18 pwtools/q2r.f90 1.13 pwtools/rigid.f90 1.11 | Improved Acoustic Sum Rule By Nicolas&Nicola merged No warranty that it works: it just compiles |
16:07 | sbraccia |
CPV/Makefile
1.52 CPV/compute_fes_grads.f90 1.1 | Added a dummy compute_fes_grads routine to CPV. C.S. |
14:15 | sbraccia |
Modules/coarsegrained_vars.f90
1.1 | Added missing module. Sorry ... C.S. |
14:09 | giannozz |
D3/d3_setup.f90
1.14 D3/drho_drc.f90 1.11 Modules/io_base.f90 1.33 | Several bugs in third-order derivatives fixed (courtesy of Nicolas Mounet and MIchele Lazzeri) |
13:39 | sbraccia |
CPV/wf.f90
1.19 | Fixed a couple of bugs in the code for wannier-cp-dynamics (Manu Sharma). Some cleanup of the code. C.S. |
11:21 | dalcorso |
PP/dos.f90
1.27 PP/dosg.f90 1.5 flib/dost.f90 1.2 | dos.f90 updated. It should now work also in the non collinear case. |
09:45 | suriano |
PW/exx.f90
1.4 | Exx.f90: now it compiles. Antonio Suriano |
2005-06-06 | |||
22:38 | sbraccia |
PW/cft3.f90
1.15 PW/cft3s.f90 1.21 | Cleanup: f_defs.h should be included before the definition or use of cpp macros (it should be the first line after the license). C.S. |
17:53 | sbraccia |
Modules/Makefile
1.55 Modules/ions_base.f90 1.25 Modules/path_base.f90 1.35 Modules/path_io_routines.f90 1.22 PW/Makefile 1.95 PW/clean_pw.f90 1.24 PW/compute_fes_grads.f90 1.1 PW/compute_scf.f90 1.34 | Added new methods and variables for the calculation of potential-energy and free-energy barriers using neb or smd in a coarse-grained space (as in metadynamics). Still under development. C.S. |
14:32 | suriano |
PW/exx.f90
1.3 | Exx module: added some code to treat qq=0 divergence. |
2005-06-05 | |||
16:18 | sbraccia |
Doc/INPUT_CP
1.10 | Doc updated. C.S. |
2005-06-03 | |||
14:30 | giannozz |
PW/gradcorr.f90
1.14 PW/mix_rho.f90 1.45 | The scf error computed in the noncolinear case was not entirely correct after the recent changes No need to specify the array bounds in gradcorr.f90 |
2005-06-02 | |||
20:06 | giannozz |
Makefile
1.96 D3/Makefile 1.86 Gamma/Makefile 1.93 PH/Makefile 1.92 PP/Makefile 1.109 PWCOND/Makefile 1.59 | Makefiles updated |
2005-06-01 | |||
19:12 | giannozz |
PW/Makefile
1.94 PW/allocate_fft.f90 1.12 PW/clean_pw.f90 1.23 PW/electrons.f90 1.82 PW/memory.f90 1.21 PW/mix_rho.f90 1.44 PW/mix_rho_nc.f90 1.8 PW/pwcom.f90 1.83 | More cleanup of the mixing |
15:06 | giannozz |
atomic_doc/INPUT_LD1
1.18 | Documentation updated |
2005-05-31 | |||
20:58 | giannozz |
PW/clean_pw.f90
1.22 PW/electrons.f90 1.81 PW/mix_rho.f90 1.43 PW/mix_rho_nc.f90 1.7 PW/pwcom.f90 1.82 | The charge mixing accepts on input charges in reciprocal space (first step towards storing rho(G) instead of rho(r) as it is now Still incomplete but everything should work with no side effects) Mixing for colinear and noncolinear version merged - the latter only for 'plain' mixing. Case ngm0 != ngm not yet ready. |
14:23 | ballabio |
configure
1.94 configure.ac 1.77 make.sys.in 1.20 install/configure 1.94 install/configure.ac 1.77 install/make.sys.in 1.20 | splitted LIBS into BLAS_LIBS, LAPACK_LIBS, FFT_LIBS etc. everybody please try reconfiguring and check if I broke anything [Gerardo] |
13:15 | giannozz |
PW/electrons.f90
1.80 PW/input.f90 1.128 | Only mixing_mode='plain' is implemented in noncolinear calculations |
2005-05-28 | |||
16:05 | sbraccia |
CPV/cpr.f90
1.83 | wannier-function CP: the check on convergence must be done starting from the second CP step. C.S. |
2005-05-27 | |||
17:20 | sbraccia |
PW/c_bands.f90
1.45 | Fixed an error in the definition of the diagonalization threshold for empty bands. C.S. |
13:49 | cavazzon |
CPV/pseudopot.f90
1.11 Modules/constants.f90 1.14 flib/sph_bes.f90 1.8 upftools/fpmd2upf.f90 1.12 | - fpmd2upf made more user friendly - sph_bes, check on small G changed to avoid problems with log. atomic grid , that are dense near 0 |
12:56 | giannozz |
PW/potinit.f90
1.30 | oops, parallel case forgotten |
12:52 | giannozz |
PW/atomic_rho.f90
1.17 PW/electrons.f90 1.79 PW/potinit.f90 1.29 PW/punch.f90 1.20 | - do not set to zero the negative part of the charge density when starting from superpositions of atomic charges: it is useless - print HOMO/top of the VB and LUMO/bottom of the CB when available - always start from charge density and recalculate the potential, also in a non-scf calculation - do not overwrite the charge density after a non-scf calculation |
2005-05-26 | |||
22:42 | sbraccia |
Modules/control_flags.f90
1.39 Modules/input_parameters.f90 1.64 Modules/read_cards.f90 1.42 Modules/read_namelists.f90 1.70 PW/input.f90 1.127 | Added variables for dynamics in the coarse-grained phase-space (metadynamics) defined by the constraints that can be set with the appropriate card. C.S. |
2005-05-25 | |||
17:36 | giannozz |
atomic/ld1_readin.f90
1.23 | add check on US and NC matching radii |
15:52 | sbraccia |
PW/electrons.f90
1.78 PW/mix_rho.f90 1.42 PW/mix_rho_nc.f90 1.6 | mix_rho_nc was not compatible with the new electrons: fixed. Cleanup of mix_rho. C.S. |
15:09 | sbraccia |
PW/cinitcgg.f90
1.12 | Fixed a bug in the initialization of cg diagonalization for the noncollinear case. C.S. |
14:48 | umari |
CPV/cg_sub.f90
1.12 | Debugged version of runcg_uspp. P.U. |
14:46 | umari |
CPV/ensemble_dft.f90
1.7 | Change in allocate_enseble_dft nat to natx. P.U. |
14:45 | umari |
CPV/cpr.f90
1.82 | Now when tens==.true. it allocates also the C.G. arrays. In call allocate_ensemble_dft changed nat to natx for compatibility with vofrho. P.U. |
14:41 | umari |
CPV/cplib.f90
1.89 | In subroutine dforce, fixed support for ensemble DFT |
14:40 | ballabio |
Doc/README
1.6 | manual.tex now is called users-guide.tex [Gerardo] |
14:37 | ballabio |
README.install
1.17 Doc/users-guide.tex 1.11 | added note about fftw.h [Gerardo] |
12:48 | giannozz |
include/defs.h.README
1.4 | Doc updated |
12:45 | giannozz |
Modules/io_base.f90
1.32 | File version number updated |
12:39 | giannozz |
Modules/read_cards.f90
1.41 | Check on automatic k-point grid added |
03:02 | sbraccia |
include/f_defs.h
1.9 | The Preprocessor flag -D__FLUSH has been removed. C.S. |
02:58 | sbraccia |
PH/solve_linter.f90
1.36 PW/compute_scf.f90 1.33 PW/electrons.f90 1.77 PW/summary.f90 1.32 flib/error.f90 1.13 D3/d3_summary.f90 1.13 D3/solve_linter_d3.f90 1.13 PH/dvpsi_e.f90 1.21 PH/phq_summary.f90 1.13 PH/solve_e.f90 1.32 PH/solve_e2.f90 1.7 | The new subroutine flush_unit() is used everywhere. C.S. |
02:56 | sbraccia |
flib/Makefile
1.38 flib/flush_unit.f90 1.1 | Added a new wrapper to the flush routine. Hereafter to flush a unit use: CALL flush_unit( unitnumber ) without any "#ifdef". All the check are done within flush_unit. C.S. |
2005-05-24 | |||
22:13 | umari |
CPV/cg.f90
1.7 | parameters for conjugated gradient are correctly set |
17:18 | giannozz |
Doc/INPUT_PW
1.34 | Documentation updates Potential mixing (mixing_mode='potential') removed in the preceding commit |
17:17 | giannozz |
PW/bfgs.f90
1.22 PW/electrons.f90 1.76 PW/input.f90 1.126 PW/potinit.f90 1.28 PW/print_clock_pw.f90 1.16 PW/setup.f90 1.62 PW/sum_band.f90 1.40 PW/sumkt.f90 1.6 PW/summary.f90 1.31 PW/tweights.f90 1.7 PW/update_pot.f90 1.31 | Call to subroutine tweights was not updated after recent changes. Fixed spin-up and spin-down occupancies should now work for tetrahedra Who knows what bfield(3) is ? |
14:11 | dalcorso |
PW/add_bfield.f90
1.5 PW/electrons.f90 1.75 PW/potinit.f90 1.27 examples/example13/run_example 1.8 examples/example13/reference/fe.total.out 1.2 | Constrained_magnetization='total' now works also with charge mixing. Example updated. |
13:37 | giannozz |
PW/electrons.f90
1.74 | Calculation of Vout-Vin for scf force correction is working again |
12:46 | sbraccia |
PW/ccgdiagg.f90
1.13 | Debug printout removed. C.S. |
11:04 | ballabio |
callhtml.pl
1.1 calltree.pl 1.1 | added new perl scripts to compute calling tree [Gerardo] |
09:51 | dalcorso |
examples/example13/README
1.2 examples/example13/run_example 1.7 examples/example13/reference/fe.total.out 1.1 | Added an example of a noncollinear calculation with constrained_magnetization='total'. |
08:29 | dalcorso |
PW/add_bfield.f90
1.4 | Added a check to avoid division by zero. |
2005-05-23 | |||
17:03 | giannozz |
PP/elf.f90
1.13 PP/punch_plot.f90 1.22 | ELF + Gamma implemented |
15:42 | dalcorso |
PW/add_bfield.f90
1.3 | Bug fix: The recently modified constraint on the atomic direction of the magnetization was wrong. |
12:40 | giannozz |
PW/electrons.f90
1.73 PW/mix_rho.f90 1.41 PW/mix_rho_nc.f90 1.5 PW/pwcom.f90 1.81 | Removed duplicated call to v_of_rho with charge mixing Very minor differences with respect to previous version in energy terms during scf are possible |
08:03 | degironc |
PW/electrons.f90
1.72 PW/exx.f90 1.2 PW/h_psi.f90 1.17 | more EXX stuff |
2005-05-22 | |||
19:05 | giannozz |
PW/electrons.f90
1.71 PW/mix_rho.f90 1.40 | Some simplifications in the logic of "electron": - non-scf calculation done in a separate routine - check on insufficient diagonalization threshold less obscure |
2005-05-20 | |||
14:23 | sbraccia |
Modules/path_base.f90
1.34 | Fixed a bug in the use of mass-weighted coordinates. C.S. |
08:37 | giannozz |
PW/input.f90
1.125 | Check on lda+U+noncolinear was not working |
07:56 | giannozz |
Doc/INPUT_CP
1.9 Doc/INPUT_D3 1.2 Doc/INPUT_DOS 1.1 Doc/INPUT_FPMD 1.7 Doc/INPUT_PH 1.5 Doc/INPUT_PROJWFC 1.2 Doc/INPUT_PW 1.33 | Doc update |
2005-05-19 | |||
21:17 | giannozz |
TODO
1.55 PH/solve_e.f90 1.31 PH/solve_e2.f90 1.6 PH/solve_linter.f90 1.35 PW/electrons.f90 1.70 PW/mix_pot.f90 1.7 PW/mix_rho.f90 1.39 PW/mix_rho_nc.f90 1.4 | No reason to have different length and naming convention for files used (or not used) by mixing |
15:04 | degironc |
PW/exx.f90
1.1 | forgotten file for HF exchange |
12:25 | degironc |
D3/Makefile
1.85 Gamma/Makefile 1.92 PH/Makefile 1.91 PP/Makefile 1.108 PW/Makefile 1.93 PW/c_bands.f90 1.44 PW/electrons.f90 1.69 PW/h_psi.f90 1.16 PW/print_clock_pw.f90 1.15 PW/pwscf.f90 1.31 PW/v_of_rho.f90 1.20 PWCOND/Makefile 1.58 | Experimental version with some (incomplete and probably wrong) exact
exchange stuff.
These features can be obtained by compiling with -DEXX added to DFLAGS
in make.sys
***** DO NOT USE FOR ANY PRODUCTION RUN. ***** Stefano and Antonio |
11:09 | cavazzon |
CPV/nl_base.f90
1.4 PP/pw_export.f90 1.11 upftools/fpmd2upf.f90 1.11 | - fix for fpmd2upf.f90, it did not compile |
09:11 | degironc |
PW/input.f90
1.124 | Joint use of noncolin (spin==4) and lda_plus_u is currently not supported. Added a check and an error message. |
2005-05-18 | |||
21:01 | cavazzon |
CPV/bessel.f90
1.3 CPV/cg_sub.f90 1.11 CPV/cp_fpmd.f90 1.13 CPV/cplib.f90 1.88 CPV/cpr.f90 1.81 CPV/cprsub.f90 1.61 CPV/cptypes.f90 1.7 CPV/dealloc.f90 1.5 CPV/diis.f90 1.7 CPV/electrons.f90 1.9 CPV/emptystates.f90 1.9 CPV/exch_corr.f90 1.15 CPV/forces.f90 1.9 CPV/init.f90 1.13 CPV/input.f90 1.66 CPV/main.f90 1.17 CPV/modules.f90 1.40 CPV/nl.f90 1.8 CPV/optical.f90 1.7 CPV/potentials.f90 1.16 CPV/problem_size.f90 1.8 CPV/pseudo_base.f90 1.8 CPV/pseudopot.f90 1.10 CPV/pseudotab_base.f90 1.3 CPV/read_pseudo.f90 1.30 CPV/rundiis.f90 1.10 CPV/smcp.f90 1.30 CPV/stress.f90 1.13 CPV/vofrho2.f90 1.6 CPV/wf.f90 1.18 Modules/pseudo_types.f90 1.9 | - pseudopotential base modules uspp_param and uspp now used also in FPMD, for norm-conserving pseudo (like in CP) - Few clean-ups in pseudopotential parameters initialization |
20:44 | silviu |
Modules/io_files.f90
1.21 | a stupid comma was missing. |
20:32 | silviu |
Modules/io_files.f90
1.20 | Correcting the file names variables for frozen-phonon CP. |
20:26 | silviu |
Modules/io_files.f90
1.19 | Reserving i/o unit numbers for the CP frozen-phonon vibrational code. |
17:47 | giannozz |
PH/dynmatrix.f90
1.16 PH/raman_mat.f90 1.3 PH/write_ramtns.f90 1.3 | Minor changes to printout of Raman coeffcients |
14:24 | ballabio |
CPV/atoms_type.f90
1.6 CPV/cg.f90 1.6 CPV/charge_types.f90 1.4 CPV/efield.f90 1.6 CPV/ensemble_dft.f90 1.6 CPV/fftdrv.f90 1.9 CPV/ksstates.f90 1.9 CPV/optical.f90 1.6 CPV/problem_size.f90 1.7 CPV/runcg.f90 1.11 CPV/runcg_ion.f90 1.8 CPV/runcp.f90 1.12 CPV/rundiis.f90 1.9 CPV/runsd.f90 1.8 CPV/spharmonic.f90 1.6 CPV/wannier.f90 1.13 CPV/wave.f90 1.8 CPV/wave_types.f90 1.5 PP/pw_export.f90 1.10 PW/pwcom.f90 1.80 upftools/fpmd2upf.f90 1.10 | end module --> end module name [Gerardo] |
14:02 | ballabio |
Modules/fft_scalar.f90
1.29 Modules/fft_types.f90 1.10 Modules/io_base.f90 1.31 Modules/ions_base.f90 1.24 Modules/mp.f90 1.12 Modules/mp_global.f90 1.8 Modules/mp_wave.f90 1.9 Modules/parallel_types.f90 1.3 Modules/printout_base.f90 1.6 Modules/pseudo_types.f90 1.8 Modules/ptoolkit.f90 1.12 Modules/read_cards.f90 1.40 Modules/read_namelists.f90 1.69 Modules/recvec.f90 1.15 Modules/sic.f90 1.2 Modules/smallbox.f90 1.5 Modules/stick_base.f90 1.15 Modules/wave_base.f90 1.9 Modules/wavefunctions.f90 1.5 PP/pw_export.f90 1.9 PP/xctest.f90 1.5 flib/avrec.f90 1.3 flib/eispack.f90 1.5 flib/matmul.f90 1.3 flib/sort_gvec.f90 1.4 flib/transto.f90 1.5 upftools/fpmd2upf.f90 1.9 | last end subroutine --> end subroutine name [Gerardo] |
09:38 | ballabio |
CPV/runcp.f90
1.11 CPV/rundiis.f90 1.8 CPV/runsd.f90 1.7 CPV/scalapack.f90 1.3 CPV/smd_modules.f90 1.6 CPV/spharmonic.f90 1.5 CPV/spline.f90 1.3 CPV/stress.f90 1.12 CPV/wannier.f90 1.12 CPV/wave.f90 1.7 CPV/wave_types.f90 1.4 Modules/berry_phase.f90 1.6 Modules/cell_base.f90 1.30 Modules/check_stop.f90 1.7 Modules/descriptors.f90 1.4 Modules/electrons_base.f90 1.10 Modules/energies.f90 1.10 | more end subroutine --> end subroutine name [Gerardo] |
09:10 | ballabio |
CPV/ions.f90
1.13 CPV/ions_nose.f90 1.2 CPV/ksstates.f90 1.8 CPV/macdep.f90 1.13 CPV/main.f90 1.16 CPV/main_loops.f90 1.6 CPV/modules.f90 1.39 CPV/nl.f90 1.7 CPV/optical.f90 1.5 CPV/ortho.f90 1.8 CPV/ortho_base.f90 1.4 CPV/potentials.f90 1.15 CPV/print_out.f90 1.13 CPV/problem_size.f90 1.6 CPV/pseudo_base.f90 1.7 CPV/restart.f90 1.55 CPV/restart_sub.f90 1.20 CPV/runcg.f90 1.10 CPV/runcg_ion.f90 1.7 | more end subroutine --> end subroutine name [Gerardo] |
08:49 | ballabio |
CPV/adjef.f90
1.5 CPV/atoms_type.f90 1.5 CPV/blacs.f90 1.3 CPV/brillouin.f90 1.5 CPV/cg.f90 1.5 CPV/cg_sub.f90 1.10 CPV/charge_types.f90 1.3 CPV/chargedensity.f90 1.7 CPV/cp_emass.f90 1.3 CPV/cp_fpmd.f90 1.12 CPV/cp_restart.f90 1.10 CPV/cplib.f90 1.87 CPV/cpr.f90 1.80 CPV/cpr_mod.f90 1.9 CPV/dealloc.f90 1.4 CPV/diis.f90 1.6 CPV/efield.f90 1.5 CPV/electrons.f90 1.8 CPV/emptystates.f90 1.8 CPV/ensemble_dft.f90 1.5 CPV/environment.f90 1.10 CPV/errore.f90 1.8 CPV/exch_corr.f90 1.14 CPV/fnl.f90 1.3 CPV/forces.f90 1.8 CPV/fromscra.f90 1.13 CPV/grid.f90 1.3 CPV/gsmesh.f90 1.7 CPV/guess.f90 1.4 CPV/init.f90 1.12 CPV/input.f90 1.65 CPV/restart_sub.f90 1.19 CPV/smcp.f90 1.29 | end subroutine --> end subroutine name [Gerardo] |
2005-05-17 | |||
17:20 | ballabio |
CPV/cprstart.f90
1.23 PP/xctest.f90 1.4 flib/matmul.f90 1.2 pwtools/dynmat.f90 1.14 upftools/fpmd2upf.f90 1.8 | end --> end program [Gerardo] |
17:07 | ballabio |
Modules/cell_base.f90
1.29 Modules/descriptors.f90 1.3 Modules/electrons_base.f90 1.9 Modules/fft_scalar.f90 1.28 Modules/ptoolkit.f90 1.11 Modules/wave_base.f90 1.8 PW/sph_ind.f90 1.4 PW/spinor.f90 1.3 flib/iceil.f90 1.2 flib/localdim.f90 1.2 flib/localindex.f90 1.2 flib/ownerof.f90 1.2 flib/rranf.f90 1.5 upftools/fpmd2upf.f90 1.7 | more end --> end function [Gerardo] |
16:46 | ballabio |
CPV/adjef.f90
1.4 CPV/brillouin.f90 1.4 CPV/cp_restart.f90 1.9 CPV/cplib.f90 1.86 CPV/efermi.f90 1.4 CPV/ions.f90 1.12 CPV/miller.f90 1.3 CPV/ortho.f90 1.7 CPV/read_pseudo.f90 1.29 CPV/restart.f90 1.54 CPV/runcg.f90 1.9 CPV/wf.f90 1.17 | end --> end function [Gerardo] |
2005-05-16 | |||
23:57 | sbraccia |
Modules/constraints_module.f90
1.12 | oops... |
23:55 | sbraccia |
Doc/INPUT_CP
1.8 Doc/INPUT_FPMD 1.6 Doc/INPUT_PW 1.32 Modules/constraints_module.f90 1.11 | constraints_module: for constraints on planar angles the target (optional) is the angle (in degrees). C.S. |
19:19 | sbraccia |
CPV/adjef.f90
1.3 CPV/atoms_type.f90 1.4 CPV/band_type.f90 1.2 CPV/berryion.f90 1.4 CPV/bessel.f90 1.2 CPV/bforceion.f90 1.3 CPV/blacs.f90 1.2 CPV/bmesh.f90 1.4 CPV/brillouin.f90 1.3 CPV/cg.f90 1.4 CPV/cg_sub.f90 1.9 CPV/cglib.f90 1.6 CPV/charge_types.f90 1.2 CPV/chargedensity.f90 1.6 CPV/chargemix.f90 1.4 CPV/chi2.f90 1.4 CPV/cp_emass.f90 1.2 CPV/cp_fpmd.f90 1.11 CPV/cp_restart.f90 1.8 CPV/cp_version.f90 1.2 CPV/cplib.f90 1.85 CPV/cpr.f90 1.79 CPV/cpr_mod.f90 1.8 CPV/cprstart.f90 1.22 CPV/cprsub.f90 1.60 CPV/cptypes.f90 1.6 CPV/crayfft.f90 1.5 CPV/dealloc.f90 1.3 CPV/dforceb.f90 1.3 CPV/diis.f90 1.5 CPV/dipol_matrix.f90 1.2 CPV/efermi.f90 1.3 CPV/efield.f90 1.4 CPV/eigs0.f90 1.4 CPV/eigsp.f90 1.4 CPV/electrons.f90 1.7 CPV/emptystates.f90 1.7 CPV/ensemble_dft.f90 1.4 CPV/enthropy.f90 1.3 CPV/environment.f90 1.9 CPV/errore.f90 1.7 CPV/exch_corr.f90 1.13 CPV/fft.f90 1.10 CPV/fftdrv.f90 1.8 CPV/fields_type.f90 1.2 CPV/fnl.f90 1.2 CPV/forceconv.f90 1.3 CPV/forces.f90 1.7 CPV/fpmdpp.f90 1.2 CPV/fromscra.f90 1.12 CPV/geninv.f90 1.3 CPV/greenf.f90 1.2 CPV/grid.f90 1.2 CPV/gsmesh.f90 1.6 CPV/gtable.f90 1.3 CPV/guess.f90 1.3 CPV/indices.f90 1.3 CPV/init.f90 1.11 CPV/input.f90 1.64 CPV/interfaces.f90 1.2 CPV/interfaces_main.f90 1.2 CPV/ions.f90 1.11 CPV/ksstates.f90 1.7 CPV/macdep.f90 1.12 CPV/main.f90 1.15 CPV/main_loops.f90 1.5 CPV/mainvar.f90 1.5 CPV/miller.f90 1.2 CPV/modules.f90 1.38 CPV/move_electrons.f90 1.2 CPV/nl.f90 1.6 CPV/nl_base.f90 1.3 CPV/nlcc.f90 1.5 CPV/optical.f90 1.4 CPV/ortho.f90 1.6 CPV/ortho_base.f90 1.3 CPV/para.f90 1.38 CPV/periodic.f90 1.5 CPV/phasefactor.f90 1.5 CPV/polarization.f90 1.2 CPV/potentials.f90 1.14 CPV/print_out.f90 1.12 CPV/problem_size.f90 1.5 CPV/pseudo_base.f90 1.6 CPV/pseudopot.f90 1.9 CPV/pseudotab_base.f90 1.2 CPV/qmatrixd.f90 1.3 CPV/qqberry.f90 1.5 CPV/read_pseudo.f90 1.28 CPV/redis.f90 1.5 CPV/restart.f90 1.53 CPV/rsmesh.f90 1.3 CPV/runcg.f90 1.8 CPV/runcg_ion.f90 1.6 CPV/runcp.f90 1.10 CPV/rundiis.f90 1.7 CPV/runsd.f90 1.6 CPV/scalapack.f90 1.2 CPV/smcp.f90 1.28 CPV/smd.f90 1.17 CPV/smd_modules.f90 1.5 CPV/smlam.f90 1.5 CPV/spharmonic.f90 1.4 CPV/spline.f90 1.2 CPV/start.f90 1.5 CPV/stop_pw.f90 1.2 CPV/stress.f90 1.11 CPV/turbo.f90 1.3 CPV/util.f90 1.2 CPV/vanderwaals.f90 1.2 CPV/vofrho2.f90 1.5 CPV/wannier.f90 1.11 CPV/wave.f90 1.6 CPV/wave_types.f90 1.3 CPV/waveinit.f90 1.5 CPV/wf.f90 1.16 | header containing the GPL license added where missing and made omogeneous. C.S. |
19:00 | sbraccia |
CPV/cpr.f90
1.78 CPV/ions_positions.f90 1.2 CPV/restart_sub.f90 1.18 Modules/read_cards.f90 1.39 | Fixed some bugs in the implementation of velocities from input. C.S. |
15:56 | sbraccia |
CPV/Makefile
1.51 CPV/ions_nose.f90 1.1 CPV/ions_positions.f90 1.1 Modules/ions_base.f90 1.23 | ions_base splitted in three different files: ions_base.f90 (still in Modules), ions_positions.f90 and ions_nose (in CPV). C.S. |
2005-05-15 | |||
17:21 | sbraccia |
Doc/INPUT_CP
1.7 Doc/INPUT_PW 1.31 | Doc updated. C.S. |
17:09 | sbraccia |
CPV/cp_fpmd.f90
1.10 CPV/fromscra.f90 1.11 CPV/restart_sub.f90 1.17 Modules/ions_base.f90 1.22 Modules/read_cards.f90 1.38 | ion_velocities from input implemented for cp code. C.S. |
2005-05-12 | |||
15:32 | ballabio |
atomic/intref.f90
1.5 atomic/read_newpseudo.f90 1.7 flib/gridsetup.f90 1.2 flib/hangup.f90 1.2 flib/linpack.f90 1.3 flib/more_functionals.f90 1.6 flib/ngnr_set.f90 1.4 flib/sort.f90 1.4 flib/startup.f90 1.2 flib/syncronize.f90 1.2 pwtools/dynmat.f90 1.13 | last end --> end subroutine [Gerardo] |
15:19 | ballabio |
CPV/enthropy.f90
1.2 CPV/exch_corr.f90 1.12 CPV/fft.f90 1.9 CPV/fftdrv.f90 1.7 CPV/forceconv.f90 1.2 CPV/geninv.f90 1.2 CPV/indices.f90 1.2 CPV/nlcc.f90 1.4 CPV/para.f90 1.37 CPV/phasefactor.f90 1.4 CPV/read_pseudo.f90 1.27 CPV/vofrho2.f90 1.4 CPV/wf.f90 1.15 CPV/wrapper.f90 1.7 Modules/read_cards.f90 1.37 PP/wfdd.f90 1.3 PW/bp_qvan3.f90 1.12 PW/cft_3.f90 1.28 PW/compute_rho.f90 1.3 PW/get_locals.f90 1.4 PW/report_mag.f90 1.5 PW/symrho_mag.f90 1.2 PWCOND/init_orbitals.f90 1.3 atomic/compute_phius.f90 1.6 atomic/dir_outward.f90 1.5 atomic/dirsol.f90 1.5 atomic/do_mesh.f90 1.5 atomic/el_config.f90 1.5 atomic/elsd.f90 1.5 atomic/elsdps.f90 1.7 | more end --> end subroutine [Gerardo] |
13:23 | ballabio |
CPV/adjef.f90
1.2 CPV/berryion.f90 1.3 CPV/cglib.f90 1.5 CPV/cplib.f90 1.84 CPV/cprsub.f90 1.59 CPV/crayfft.f90 1.4 CPV/efermi.f90 1.2 CPV/eigs0.f90 1.3 CPV/eigsp.f90 1.3 | end --> end subroutine [Gerardo] |
12:53 | ballabio |
CPV/cplib.f90
1.83 | [no log message] |
12:34 | ballabio |
CPV/errore.f90
1.6 | [no log message] |
2005-05-11 | |||
15:30 | giannozz |
upftools/ncpp2upf.f90
1.9 | Small patch from Axel: try to guess the wavefunction label |
15:28 | dalcorso |
PW/setup.f90
1.61 | Introduced a check: gamma_only and noncolin not implemented yet. |
2005-05-10 | |||
16:55 | ballabio |
configure
1.93 configure.ac 1.76 install/configure 1.93 install/configure.ac 1.76 | - reorganization of library checks (more to come) - removed warnings that could intimidate little girls [Gerardo] |
09:46 | cavazzon |
Modules/printout_base.f90
1.5 PW/electrons.f90 1.68 | - minor bug fix, printing occupation numbers when using pools |
2005-05-08 | |||
21:10 | cavazzon |
CPV/Makefile
1.50 CPV/cprsub.f90 1.58 CPV/forces.f90 1.6 CPV/input.f90 1.63 CPV/nl.f90 1.5 CPV/pseudo_base.f90 1.5 CPV/pseudopot.f90 1.8 CPV/qqberry.f90 1.4 CPV/read_pseudo.f90 1.26 CPV/spharmonic.f90 1.3 CPV/stress.f90 1.10 CPV/ylmr.f90 1.3 | - ylmr2 (from flib) nown used to compute spherical harmonics in FPMD and qqberry too. |
18:24 | sbraccia |
Modules/constraints_module.f90
1.10 | Fixed a small bug in the constrints on planar angles. C.S. |
2005-05-04 | |||
19:16 | sbraccia |
Modules/constraints_module.f90
1.9 | oops: some other bug fixed in the constraints_module. C.S. |
14:24 | dalcorso |
atomic/write_results.f90
1.10 atomic_doc/INPUT_LD1 1.17 | Small change in the documentation and output of the atomic code. |
14:12 | sbraccia |
Doc/INPUT_CP
1.6 Doc/INPUT_FPMD 1.5 Doc/INPUT_PW 1.30 Modules/constraints_module.f90 1.8 Modules/input_parameters.f90 1.63 | Fixed some bugs for the constraint on fixed coordination. Doc updated. C.S. |
2005-05-03 | |||
22:53 | sbraccia |
CPV/input.f90
1.62 Modules/constraints_module.f90 1.7 PW/input.f90 1.123 | Fixed some bugs in the constrained dynamics. C.S. |
2005-05-02 | |||
23:14 | sbraccia |
CPV/cpr.f90
1.77 CPV/input.f90 1.61 CPV/ions.f90 1.10 Modules/constraints_module.f90 1.6 Modules/read_cards.f90 1.36 PW/input.f90 1.122 PW/move_ions.f90 1.44 | Added the possibility of enforcing constraints on the ionic coordination (still exeperimental). C.S. |
16:13 | sbraccia |
Doc/INPUT_CP
1.5 | Documentation of the cp code updated and, hopefully, improved. Default values explicitly declared. Unimplemented features removed. C.S. |
2005-05-01 | |||
20:53 | cavazzon |
CPV/atoms_type.f90
1.3 CPV/cprsub.f90 1.57 CPV/dealloc.f90 1.2 CPV/fromscra.f90 1.10 CPV/input.f90 1.60 CPV/ions.f90 1.9 CPV/ortho_base.f90 1.2 CPV/potentials.f90 1.13 CPV/pseudo_base.f90 1.4 CPV/restart_sub.f90 1.16 | - clean-ups, removed old FPMD constraints, and old FPMD formf |
2005-04-30 | |||
20:41 | sbraccia |
CPV/cpr.f90
1.76 CPV/input.f90 1.59 CPV/ions.f90 1.8 Doc/INPUT_FPMD 1.4 | New SHAKE module implemented also in FPMD. The three codes (PW,CP,FPMD) now use the same algorithms for constrained dynamics. C.S. |
2005-04-29 | |||
20:10 | sbraccia |
PW/move_ions.f90
1.43 | oops, a file was missing in the yesterday's commit. C.S. |
16:26 | cavazzon |
upftools/fpmd2upf.f90
1.6 | - added gga |
01:12 | sbraccia |
Modules/constraints_module.f90
1.5 PW/clean_pw.f90 1.21 PW/stop_pw.f90 1.20 | Deallocation of constraints arrays made independent from clean_pw to reduce modules dependencies. C.S. |
2005-04-28 | |||
23:44 | sbraccia |
Doc/INPUT_CP
1.4 Doc/INPUT_PW 1.29 Modules/read_cards.f90 1.35 | Doc updated. C.S. |
23:30 | sbraccia |
CPV/Makefile
1.49 CPV/atoms_type.f90 1.2 CPV/cpr.f90 1.75 CPV/input.f90 1.58 CPV/ions.f90 1.7 CPV/move_electrons.f90 1.1 Modules/constraints_module.f90 1.4 Modules/input_parameters.f90 1.62 Modules/read_cards.f90 1.34 PW/input.f90 1.121 | Added the possibility of performing constrained dynamics in the cp code. Constraints on planar angles are implemented in both pwscf and cp. Both the constraints can be set in the input, with the option of specifying the target. The electronic step of the cp dynamics has been moved from cpr.f90 to the new subroutine move_electrons. C.S. |
15:27 | cavazzon |
CPV/cg_sub.f90
1.8 CPV/cp_fpmd.f90 1.9 CPV/cplib.f90 1.82 CPV/cpr.f90 1.74 CPV/cprsub.f90 1.56 CPV/cptypes.f90 1.5 CPV/diis.f90 1.4 CPV/emptystates.f90 1.6 CPV/forces.f90 1.5 CPV/gsmesh.f90 1.5 CPV/init.f90 1.10 CPV/main.f90 1.14 CPV/nl.f90 1.4 CPV/potentials.f90 1.12 CPV/pseudo_base.f90 1.3 CPV/pseudopot.f90 1.7 CPV/read_pseudo.f90 1.25 CPV/restart.f90 1.52 CPV/restart_sub.f90 1.15 CPV/runcg.f90 1.7 CPV/runcp.f90 1.9 CPV/rundiis.f90 1.6 CPV/smcp.f90 1.27 CPV/smd.f90 1.16 CPV/stress.f90 1.9 CPV/wave.f90 1.5 CPV/waveinit.f90 1.4 CPV/wf.f90 1.14 Modules/recvec.f90 1.14 | - subroutines formfn, compute_rhops have been made code independent and used by both CP and FPMD - Now FPMD and CP use the same random wave functions initialization, which is also independent from the number of processors, very useful for debugging. |
2005-04-27 | |||
21:56 | sbraccia |
Gamma/Makefile
1.91 PH/Makefile 1.90 PP/Makefile 1.107 PWCOND/Makefile 1.57 | Removed unnecessary dependencies and fixed a bug spotted by Axel Kohlmeyer. C.S. |
21:48 | sbraccia |
Modules/constraints_module.f90
1.3 Modules/input_parameters.f90 1.61 Modules/path_base.f90 1.33 Modules/path_io_routines.f90 1.21 Modules/path_variables.f90 1.16 Modules/read_cards.f90 1.33 Modules/read_namelists.f90 1.68 | Added the possibility of using mass weighted coordinates. Other minor fixes. C.S. |
2005-04-26 | |||
12:58 | sbraccia |
Modules/constraints_module.f90
1.2 PW/move_ions.f90 1.42 | The module containing the variables and the methods for shake is now fully independent from the other modules (except than kinds, constants, io_global). C.S. |
2005-04-25 | |||
23:58 | sbraccia |
Modules/Makefile
1.54 Modules/constraints_module.f90 1.1 PW/Makefile 1.92 PW/constraints_module.f90 1.8 PW/input.f90 1.120 PW/move_ions.f90 1.41 | Cleanup of the module containing the routines for constrained dynamics (shake). Now it is PW independent. Constraints on planar and dihedral angles to be implemented. C.S. |
23:54 | sbraccia |
PW/gradcorr.f90
1.13 | Cleanup. C.S. |
18:18 | sbraccia |
PW/v_of_rho.f90
1.19 | Cleanup. C.S. |
2005-04-22 | |||
15:23 | cavazzon |
CPV/Makefile
1.48 CPV/bmesh.f90 1.3 CPV/chargedensity.f90 1.5 CPV/chargemix.f90 1.3 CPV/chi2.f90 1.3 CPV/cp_fpmd.f90 1.8 CPV/cpr.f90 1.73 CPV/cptypes.f90 1.4 CPV/diis.f90 1.3 CPV/electrons.f90 1.6 CPV/emptystates.f90 1.5 CPV/exch_corr.f90 1.11 CPV/fft.f90 1.8 CPV/fftdrv.f90 1.6 CPV/forces.f90 1.4 CPV/fromscra.f90 1.9 CPV/gsmesh.f90 1.4 CPV/guess.f90 1.2 CPV/init.f90 1.9 CPV/input.f90 1.57 CPV/ions.f90 1.6 CPV/ksstates.f90 1.6 CPV/main.f90 1.13 CPV/nl.f90 1.3 CPV/nl_base.f90 1.2 CPV/nlcc.f90 1.3 CPV/optical.f90 1.3 CPV/phasefactor.f90 1.3 CPV/potentials.f90 1.11 CPV/print_out.f90 1.11 CPV/pseudopot.f90 1.6 CPV/restart.f90 1.51 CPV/restart_sub.f90 1.14 CPV/runcg.f90 1.6 CPV/runcg_ion.f90 1.5 CPV/runcp.f90 1.8 CPV/rundiis.f90 1.5 CPV/runsd.f90 1.5 CPV/smcp.f90 1.26 CPV/smd.f90 1.15 CPV/stress.f90 1.8 CPV/wave.f90 1.4 CPV/waveinit.f90 1.3 Modules/fft_base.f90 1.23 | - clean-ups, comments and merging |
2005-04-21 | |||
21:55 | sbraccia |
CPV/mainvar.f90
1.4 | Array rhoc was not allocated but appears in the list of arguments of vofrho. Dummy allocation added. C.S. |
14:58 | giannozz |
PH/io_pattern.f90
1.13 | uffa... |
14:38 | giannozz |
PH/io_pattern.f90
1.12 | oops |
14:37 | giannozz |
PH/dhdrhopsi.f90
1.4 PH/dvpsi_e2.f90 1.3 PH/el_opt.f90 1.3 PH/io_pattern.f90 1.11 PH/phq_recover.f90 1.14 PH/phqscf.f90 1.14 PH/print_clock_ph.f90 1.9 PH/raman.f90 1.3 PH/solve_e.f90 1.30 PH/solve_e2.f90 1.5 PH/solve_linter.f90 1.34 | More minor changes to restart, cpu time printout |
12:41 | giannozz |
PH/phcom.f90
1.18 PH/phq_recover.f90 1.13 PH/phqscf.f90 1.13 PH/raman.f90 1.2 PH/solve_e.f90 1.29 PH/solve_e2.f90 1.4 PH/solve_linter.f90 1.33 | Less buggy Raman restart - not yet final |
2005-04-20 | |||
23:43 | sbraccia |
Doc/INPUT_PW
1.28 Modules/bfgs_module.f90 1.40 Modules/input_parameters.f90 1.60 Modules/read_namelists.f90 1.67 PW/input.f90 1.119 PW/move_ions.f90 1.40 | BFGS: the initial step is reduced when the forces are smaller than a given threshold. The linear scaling algorithm has been removed (never used and bad performance) allowing for a considerable clean up of the module. A new Pulay mixing has been added on top of the BFGS scheme which improves (sometimes considerably) the performace of the relaxation (similar to the GDIIS). It is activated by setting bfgs_ndim (default is 1 which corresponds to no Pulay mixing). The algorithm has to be tested against difficoult problems. C.S. |
18:46 | sbraccia |
Doc/INPUT_PW
1.27 Modules/control_flags.f90 1.38 PW/dynamics.f90 1.32 PW/input.f90 1.118 | Fixed a bug in the temperature rescaling (highlighted by Tone). C.S. |
17:31 | giannozz |
release.sh
1.11 | oops 2... |
17:29 | giannozz |
PW/mix_rho.f90
1.38 | oops |
17:27 | giannozz |
release.sh
1.10 Doc/users-guide.tex 1.10 PH/phonon.f90 1.30 PH/phq_recover.f90 1.12 PH/solve_e.f90 1.28 PH/solve_e2.f90 1.3 PH/solve_linter.f90 1.32 PW/mix_rho.f90 1.37 | Minor fixes to have phonon restart in a Raman calculation |
14:26 | sbraccia |
PW/summary.f90
1.30 | Small fix. C.S. |
07:32 | giannozz |
PW/mix_rho.f90
1.36 PW/mix_rho_nc.f90 1.3 | Cleanup of unused functions |
00:56 | sbraccia |
PW/summary.f90
1.29 | Cleanup. C.S. |
2005-04-19 | |||
14:18 | giannozz |
D3/Makefile
1.84 Doc/INPUT_Gamma 1.3 Doc/users-guide.tex 1.9 Gamma/Makefile 1.90 Modules/path_io_routines.f90 1.20 PH/Makefile 1.89 PP/Makefile 1.106 PW/Makefile 1.91 PW/delta_e.f90 1.7 PW/electrons.f90 1.67 PWCOND/Makefile 1.56 upftools/cpmd2upf.f90 1.13 | Some cleanup (delta_e does only what is useful and where it is useful) minor fixes here and there |
10:45 | giannozz |
PH/phq_readin.f90
1.34 PH/raman_mat.f90 1.2 PH/write_ramtns.f90 1.2 | - Check on consistency of input flags - Raman tensor in A^2 |
2005-04-18 | |||
21:08 | sbraccia |
Makefile
1.95 | iotk directory was not added to the archive. C.S. |
16:44 | giannozz |
pwtools/lambda.f90
1.5 | Check for negative frequencies added |
07:23 | degironc |
PW/Makefile
1.90 PW/mix_rho.f90 1.35 | PW/mix_rho.f90: bug in file opening fixed (thanks to G.Balducci) PW/Makefile: useless reference to pw_restart.o removed |
2005-04-16 | |||
17:07 | sbraccia |
Doc/INPUT_PW
1.26 Modules/Makefile 1.53 Modules/input_parameters.f90 1.59 Modules/path_base.f90 1.32 Modules/path_io_routines.f90 1.19 Modules/path_opt_routines.f90 1.13 Modules/path_reparametrisation.f90 1.1 Modules/path_variables.f90 1.15 Modules/read_namelists.f90 1.66 PW/Makefile 1.89 PW/input.f90 1.117 | NEB and STRING dynamics reorganised. Added a new module containing the routines used for the reparametrisations. Added the possibility of doing the string dynamics in real space (the original recipe). The Fourier representation of the path is switched on by setting the logical input variable "use_fourier". C.S. |
2005-04-15 | |||
16:19 | sbraccia |
PW/cinitcgg.f90
1.11 PW/rinitcgg.f90 1.2 | BLAS level 1 replaced by BLAS level 2. C.S. |
16:17 | sbraccia |
D3/Makefile
1.83 Gamma/Makefile 1.89 PH/Makefile 1.88 PP/Makefile 1.105 PW/Makefile 1.88 PW/c_bands.f90 1.43 PW/ccgdiagg.f90 1.12 PW/cinitcgg_nc.f90 1.2 PW/rcgdiagg.f90 1.3 PW/wfcinit.f90 1.30 PWCOND/Makefile 1.55 | cinitcgg_nc removed. Fixed a couple of bugs in the cg diagonalisation. C.S. |
15:43 | giannozz |
PH/dhdrhopsi.f90
1.3 PH/dvpsi_e.f90 1.20 PH/dvpsi_e2.f90 1.2 PH/hdiag.f90 1.2 PH/pcgreen.f90 1.2 PH/phq_setup.f90 1.20 PH/solve_e.f90 1.27 PH/solve_e2.f90 1.2 PH/solve_e_nscf.f90 1.2 PH/solve_linter.f90 1.31 | Raman working again -mMiscellaneous cleanup and attempts to speed yp things a bit and to reduce memory usage - beware unexpected side effects |
13:10 | giannozz |
PW/c_bands.f90
1.42 | Misleading comment |
07:03 | giannozz |
PW/ccgdiagg.f90
1.11 PW/rcgdiagg.f90 1.2 | Recently introduced bug fixed (CS) |
2005-04-14 | |||
22:21 | cavazzon |
CPV/environment.f90
1.8 CPV/wave_types.f90 1.2 | - workaround for a bug in intel compiler (Build 20050203), it hangs parsing some FORMAT line |
21:48 | cavazzon |
PW/add_vuspsi_nc.f90
1.3 | - variable nh "used" two time, this make alpha compiler complaining |
21:34 | cavazzon |
Modules/berry_phase.f90
1.5 | - small sintax fix NOTE: to include the iotk library in your working copy of espresso, you have to issue an update -d followed by a make clean and a configure |
21:08 | cavazzon |
Makefile
1.94 make.sys.in 1.19 makedeps.sh 1.18 CPV/Makefile 1.47 CPV/berryion.f90 1.2 CPV/bforceion.f90 1.2 CPV/cg_sub.f90 1.7 CPV/chargedensity.f90 1.4 CPV/cp_fpmd.f90 1.7 CPV/cplib.f90 1.81 CPV/cpr.f90 1.72 CPV/cprsub.f90 1.55 CPV/cptypes.f90 1.3 CPV/dealloc.f90 1.1 CPV/dforceb.f90 1.2 CPV/diis.f90 1.2 CPV/efield.f90 1.3 CPV/eigs0.f90 1.2 CPV/eigsp.f90 1.2 CPV/electrons.f90 1.5 CPV/emptystates.f90 1.4 CPV/exch_corr.f90 1.10 CPV/fft.f90 1.7 CPV/fftdrv.f90 1.5 CPV/forces.f90 1.3 CPV/fromscra.f90 1.8 CPV/gsmesh.f90 1.3 CPV/gtable.f90 1.2 CPV/init.f90 1.8 CPV/input.f90 1.56 CPV/ksstates.f90 1.5 CPV/main.f90 1.12 CPV/mainvar.f90 1.3 CPV/modules.f90 1.37 CPV/nl.f90 1.2 CPV/nlcc.f90 1.2 CPV/optical.f90 1.2 CPV/para.f90 1.36 CPV/phasefactor.f90 1.2 CPV/potentials.f90 1.10 CPV/print_out.f90 1.10 CPV/pseudopot.f90 1.5 CPV/qmatrixd.f90 1.2 CPV/qqberry.f90 1.3 CPV/read_pseudo.f90 1.24 CPV/restart.f90 1.50 CPV/restart_sub.f90 1.13 CPV/runcg.f90 1.5 CPV/runcg_ion.f90 1.4 CPV/runcp.f90 1.7 CPV/rundiis.f90 1.4 CPV/runsd.f90 1.4 CPV/smcp.f90 1.25 CPV/smd.f90 1.14 CPV/stick.f90 1.2 CPV/stress.f90 1.7 CPV/vofrho2.f90 1.3 CPV/wannier.f90 1.10 CPV/wave.f90 1.3 CPV/waveinit.f90 1.2 CPV/wf.f90 1.13 CPV/ylmr.f90 1.2 Modules/Makefile 1.52 Modules/berry_phase.f90 1.4 Modules/cell_base.f90 1.28 Modules/iotk_base.f90 1.8 Modules/iotk_external.f90 1.9 Modules/iotk_interface.f90 1.6 Modules/iotk_module.f90 1.8 install/make.sys.in 1.19 install/makedeps.sh 1.18 Modules/iotk_multitype.f90 1.2 Modules/iotk_multitype_character1.f90 1.2 Modules/iotk_multitype_character2.f90 1.2 Modules/iotk_multitype_complex1.f90 1.2 Modules/iotk_multitype_complex2.f90 1.2 Modules/iotk_multitype_integer1.f90 1.5 Modules/iotk_multitype_integer2.f90 1.5 Modules/iotk_multitype_logical1.f90 1.2 Modules/iotk_multitype_logical2.f90 1.2 Modules/iotk_multitype_real1.f90 1.2 Modules/iotk_multitype_real2.f90 1.2 PP/Makefile 1.104 PW/Makefile 1.87 flib/more_functionals.f90 1.5 include/iotk_auxmacros.h 1.2 include/iotk_config.h 1.14 | - CP clean-ups: eigr, ei1, ei2, ei3, eigrb, ... arrays now have the same layout (equal to the layout they have in PW) - iotk files in Modules have been removed |
19:56 | cavazzon |
iotk/License
1.1 iotk/Makefile 1.1 iotk/OPTIONS 1.1 iotk/README 1.1 iotk/TODO 1.1 iotk/IDE/IDE.conf 1.1 iotk/IDE/IDE_makemake.sh 1.1 iotk/IDE/README 1.1 iotk/IDE/README.options 1.1 iotk/IDE/add_dir 1.1 iotk/IDE/arch.sh 1.1 iotk/IDE/basename_src 1.1 iotk/IDE/check_main 1.1 iotk/IDE/cvssnap.sh 1.1 iotk/IDE/dir_setup.sh 1.1 iotk/IDE/getoption 1.1 iotk/IDE/linked 1.1 iotk/IDE/makeinfo.sh 1.1 iotk/IDE/makemake.sh 1.1 iotk/IDE/makeouter.sh 1.1 iotk/IDE/makeversion.sh 1.1 iotk/IDE/moduledep.sh 1.1 iotk/IDE/packls.sh 1.1 iotk/IDE/reverse 1.1 iotk/IDE/split_line 1.1 iotk/IDE/tarlist.sh 1.1 iotk/IDE/used 1.1 iotk/IDE/bin/sprep 1.1 iotk/IDE/include/IDE_version.h 1.1 iotk/IDE/include/IDE_version.sh 1.1 iotk/doc/manual.txt 1.1 iotk/include/iotk_auxmacros.h 1.1 iotk/include/iotk_auxmacros.spp 1.1 iotk/include/iotk_config.h 1.1 iotk/include/iotk_config.sh 1.1 iotk/include/iotk_include.sh 1.1 iotk/include/iotk_version.h 1.1 iotk/include/iotk_version.sh 1.1 iotk/src/Makefile 1.1 iotk/src/example1.f90 1.1 iotk/src/example2.f90 1.1 iotk/src/example3.f90 1.1 iotk/src/example4.f90 1.1 iotk/src/iotk_attr+CHARACTER1_0.f90 1.1 iotk/src/iotk_attr+COMPLEX1_0.f90 1.1 iotk/src/iotk_attr+COMPLEX1_3.f90 1.1 iotk/src/iotk_attr+COMPLEX2_0.f90 1.1 iotk/src/iotk_attr+COMPLEX2_3.f90 1.1 iotk/src/iotk_attr+INTEGER1_0.f90 1.1 iotk/src/iotk_attr+INTEGER1_3.f90 1.1 iotk/src/iotk_attr+INTEGER2_0.f90 1.1 iotk/src/iotk_attr+INTEGER2_3.f90 1.1 iotk/src/iotk_attr+LOGICAL1_0.f90 1.1 iotk/src/iotk_attr+LOGICAL1_3.f90 1.1 iotk/src/iotk_attr+LOGICAL2_0.f90 1.1 iotk/src/iotk_attr+LOGICAL2_3.f90 1.1 iotk/src/iotk_attr+REAL1_0.f90 1.1 iotk/src/iotk_attr+REAL1_3.f90 1.1 iotk/src/iotk_attr+REAL2_0.f90 1.1 iotk/src/iotk_attr+REAL2_3.f90 1.1 iotk/src/iotk_attr.f90 1.1 iotk/src/iotk_attr.spp 1.1 iotk/src/iotk_attr_interf.f90 1.1 iotk/src/iotk_attr_interf.spp 1.1 iotk/src/iotk_base.f90 1.1 iotk/src/iotk_base.spp 1.1 iotk/src/iotk_copy.f90 1.1 iotk/src/iotk_dat+CHARACTER1_0.f90 1.1 iotk/src/iotk_dat+CHARACTER1_3.f90 1.1 iotk/src/iotk_dat+COMPLEX1_0.f90 1.1 iotk/src/iotk_dat+COMPLEX1_3.f90 1.1 iotk/src/iotk_dat+COMPLEX2_0.f90 1.1 iotk/src/iotk_dat+COMPLEX2_3.f90 1.1 iotk/src/iotk_dat+INTEGER1_0.f90 1.1 iotk/src/iotk_dat+INTEGER1_3.f90 1.1 iotk/src/iotk_dat+INTEGER2_0.f90 1.1 iotk/src/iotk_dat+INTEGER2_3.f90 1.1 iotk/src/iotk_dat+LOGICAL1_0.f90 1.1 iotk/src/iotk_dat+LOGICAL1_3.f90 1.1 iotk/src/iotk_dat+LOGICAL2_0.f90 1.1 iotk/src/iotk_dat+LOGICAL2_3.f90 1.1 iotk/src/iotk_dat+REAL1_0.f90 1.1 iotk/src/iotk_dat+REAL1_3.f90 1.1 iotk/src/iotk_dat+REAL2_0.f90 1.1 iotk/src/iotk_dat+REAL2_3.f90 1.1 iotk/src/iotk_dat.f90 1.1 iotk/src/iotk_dat.spp 1.1 iotk/src/iotk_dat_interf.f90 1.1 iotk/src/iotk_dat_interf.spp 1.1 iotk/src/iotk_error.f90 1.1 iotk/src/iotk_error.spp 1.1 iotk/src/iotk_error_interf.f90 1.1 iotk/src/iotk_error_interf.spp 1.1 iotk/src/iotk_files.f90 1.1 iotk/src/iotk_files.spp 1.1 iotk/src/iotk_files_interf.f90 1.1 iotk/src/iotk_files_interf.spp 1.1 iotk/src/iotk_fmt.f90 1.1 iotk/src/iotk_fmt.spp 1.1 iotk/src/iotk_fmt_interf.f90 1.1 iotk/src/iotk_fmt_interf.spp 1.1 iotk/src/iotk_misc.f90 1.1 iotk/src/iotk_misc.spp 1.1 iotk/src/iotk_misc_interf.f90 1.1 iotk/src/iotk_misc_interf.spp 1.1 iotk/src/iotk_module.f90 1.1 iotk/src/iotk_module.spp 1.1 iotk/src/iotk_print_kinds.f90 1.1 iotk/src/iotk_scan.f90 1.1 iotk/src/iotk_scan.spp 1.1 iotk/src/iotk_scan_interf.f90 1.1 iotk/src/iotk_scan_interf.spp 1.1 iotk/src/iotk_str.f90 1.1 iotk/src/iotk_str.spp 1.1 iotk/src/iotk_str_interf.f90 1.1 iotk/src/iotk_str_interf.spp 1.1 iotk/src/iotk_unit.f90 1.1 iotk/src/iotk_unit.spp 1.1 iotk/src/iotk_unit_interf.f90 1.1 iotk/src/iotk_unit_interf.spp 1.1 iotk/src/iotk_write.f90 1.1 iotk/src/iotk_write.spp 1.1 iotk/src/iotk_write_interf.f90 1.1 iotk/src/iotk_write_interf.spp 1.1 iotk/src/iotk_xtox.f90 1.1 iotk/src/iotk_xtox.spp 1.1 iotk/src/iotk_xtox_interf.f90 1.1 iotk/src/iotk_xtox_interf.spp 1.1 iotk/src/test.f90 1.1 iotk/src/test2.f90 1.1 iotk/src/test3.f90 1.1 iotk/src/test4.f90 1.1 iotk/src/test5.f90 1.1 iotk/src/test6.f90 1.1 iotk/src/test7.f90 1.1 iotk/tools/auto_config 1.1 iotk/tools/export 1.1 | - iotk scripts, meta-sources (.spp) and sources (.f90) imported as a separate directory. To modify a .f90 source, first modify the corresponding .spp file, and then type "make update" to regenerate the .f90 . To build the library type "make libiotk.a" |
2005-04-13 | |||
15:30 | ballabio |
configure
1.92 install/configure 1.92 | [no log message] |
15:06 | giannozz |
PW/atomic_rho.f90
1.16 PW/electrons.f90 1.66 PW/vcsubs.f90 1.12 | - force starting charge to be nonnegative - modified variable-cell dynamics by Cesar da Silva (change if (.false.) to if(.true.) in line 823 to enable it) |
13:36 | giannozz |
configure.ac
1.75 install/configure.ac 1.75 | Various fixes for Mac by AK |
13:32 | giannozz |
Modules/iotk_external.f90
1.8 Modules/iotk_interface.f90 1.5 Modules/parser.f90 1.16 Modules/supercell.f90 1.2 clib/c_mkdir.c 1.8 clib/memstat.c 1.9 include/iotk_config.h 1.13 | Various fixes for Mac by AK |
12:50 | giannozz |
atomic/ld1_readin.f90
1.22 atomic_doc/INPUT_LD1 1.16 | No reason to stick to formatted read in atomic code |
10:44 | degironc |
Modules/parser.f90
1.15 | comments (lines beginning by "#") are allowed while reading an input card |
10:43 | degironc |
PP/dos.f90
1.26 | noncolin variable was not properly included |
10:14 | giannozz |
examples/save_results
1.2 examples/example12/run_example 1.4 examples/example22/run_example 1.6 | minor changes to some scripts |
09:31 | dalcorso |
PP/dos.f90
1.25 PP/projwfc.f90 1.40 | These programs do not support the noncollinear version yet. Added a check for this case. |
2005-04-12 | |||
18:01 | giannozz |
install/Make.sxcross
1.15 | Nec updates |
18:00 | giannozz |
Doc/BUGS
1.22 Doc/users-guide.tex 1.8 | Misc doc updates |
17:02 | giannozz |
upftools/cpmd2upf.f90
1.12 | Incorrect conversion (amesh set to wrng value) in some cases |
07:38 | giannozz |
flib/indxl2g.f
1.3 flib/infog1l.f 1.3 flib/infog2l.f 1.3 | NEC doesn't like ampersand at column 73 in f77 files ... (Guido) |
2005-04-11 | |||
19:05 | giannozz |
Doc/refman.tex
1.5 Doc/users-guide.tex 1.7 | Doc updates |
09:17 | giannozz |
CPV/cplib.f90
1.80 CPV/main_loops.f90 1.4 | Forces with core correction were wrong |
08:14 | giannozz |
Modules/read_cards.f90
1.32 | Added check that no two atomic species correspond to the same label |
2005-04-10 | |||
16:18 | giannozz |
Doc/BUGS
1.21 Doc/INPUT_PW 1.25 Doc/users-guide.tex 1.6 | Misc doc updates |
2005-04-09 | |||
10:15 | degironc |
PW/vcsubs.f90
1.11 | fix (?) bug in vcsubs.f90 Paolo and Cesar, please check and provide an example. |
2005-04-08 | |||
15:22 | sbraccia |
PW/ccalbec.f90
1.7 PW/h_1psi.f90 1.5 PW/h_psi.f90 1.15 PW/pw_gemm.f90 1.5 PW/s_1psi.f90 1.7 PW/s_psi.f90 1.15 | ZGEMM and DGEMM replaced by ZGEMV and DGEMV in the case of matrix vector multiplication. C.S. |
15:18 | sbraccia |
Modules/path_base.f90
1.31 Modules/path_opt_routines.f90 1.12 | Path optimisation: the actual number of images was not written in the "broyden" file. This caused a crash in the case of string dynamics. C.S. |
14:51 | degironc |
PW/gradcorr.f90
1.12 PW/stres_gradcorr.f90 1.7 | added Blyp+(nspin=2) case in the stress calculation. |
2005-04-07 | |||
11:05 | cavazzon |
Modules/iotk_multitype_real.f90
1.6 PP/Makefile 1.103 PP/pw_export.f90 1.8 | - pw_export now exports also crystal symmetries (from A. Ferretti) |
2005-03-31 | |||
17:36 | giannozz |
PP/dos.f90
1.24 PP/projwfc.f90 1.39 | Bad check on lmax_wfc > 3 fixed (courtesy of Andrea Ferretti) |
11:07 | ballabio |
PW/cegterg.f90
1.21 PW/regterg.f90 1.11 | lrot must be logical [Gerardo] |
2005-03-30 | |||
21:36 | giannozz |
pwtools/Makefile
1.47 | missing modules added |
18:08 | cavazzon |
CPV/Makefile
1.46 CPV/cp_fpmd.f90 1.6 CPV/cpr.f90 1.71 CPV/cprsub.f90 1.54 CPV/cutoffs.f90 1.2 CPV/electrons.f90 1.4 CPV/exch_corr.f90 1.9 CPV/fromscra.f90 1.7 CPV/init.f90 1.7 CPV/input.f90 1.55 CPV/ions.f90 1.5 CPV/main.f90 1.11 CPV/main_loops.f90 1.3 CPV/ortho.f90 1.5 CPV/periodic.f90 1.4 CPV/potentials.f90 1.9 CPV/print_out.f90 1.9 CPV/restart_sub.f90 1.12 CPV/runcg.f90 1.4 CPV/runcg_ion.f90 1.3 CPV/rundiis.f90 1.3 CPV/runsd.f90 1.3 CPV/smcp.f90 1.24 CPV/smd.f90 1.13 CPV/stress.f90 1.6 Modules/cell_base.f90 1.27 Modules/control_flags.f90 1.37 Modules/griddim.f90 1.7 Modules/smallbox.f90 1.4 Modules/timestep.f90 1.2 | - more CP/FPMD merging, clean-ups. - Standard output hopfully made more clear and common between CP/FPMD - common CP/FPMD initialization - fix for nat checking in cploop |
16:08 | sbraccia |
D3/Makefile
1.82 Gamma/Makefile 1.88 PH/Makefile 1.87 PP/Makefile 1.102 PWCOND/Makefile 1.54 | Added missing dependencies and removed those unnecessary. C.S. |
15:57 | sbraccia |
PW/ccgdiagg.f90
1.10 | okvan not needed. C.S. |
15:44 | dalcorso |
PP/punch_plot.f90
1.21 PW/add_efield.f90 1.14 PW/setlocal.f90 1.13 PW/v_of_rho.f90 1.18 | Bug fix: plot_num=12 was not working. |
14:46 | sbraccia |
Modules/path_base.f90
1.30 Modules/path_opt_routines.f90 1.11 Modules/path_variables.f90 1.14 | Improved version of the Broyden algorithm for path optimisation: some variables useful to understand possible failures of the algorithm have been added in the output. C.S. |
14:38 | sbraccia |
PW/ccgdiagg_nc.f90
1.3 PW/cegterg_nc.f90 1.2 | Old routines removed. C.S. |
14:37 | sbraccia |
Makefile
1.93 PW/Makefile 1.86 PW/c_bands.f90 1.41 PW/ccgdiagg.f90 1.9 PW/cegterg.f90 1.20 PW/cinitcgg.f90 1.10 PW/rcgdiagg.f90 1.1 PW/regterg.f90 1.10 PW/rinitcgg.f90 1.1 PW/wfcinit.f90 1.29 | Conjugate-gradient: added a routine for gamma-only calculations. collinear and noncollinear routines unified. Davidson: minor improvements of the davidson algorithm. collinear and noncollinear routines unified. C.S. |
2005-03-29 | |||
12:22 | giannozz |
PH/elphon.f90
1.17 PW/electrons.f90 1.65 | calls to efermi updated to the new syntax |
10:56 | dalcorso |
PW/add_bfield.f90
1.2 PW/v_of_rho.f90 1.17 | Some problems in previous commit corrected. |
09:05 | dalcorso |
D3/Makefile
1.81 Gamma/Makefile 1.87 PH/Makefile 1.86 PP/Makefile 1.101 PW/Makefile 1.85 PW/add_bfield.f90 1.1 PW/electrons.f90 1.64 PW/force_cc.f90 1.13 PW/potinit.f90 1.26 PW/restart_in_ions.f90 1.13 PW/update_pot.f90 1.30 PW/v_of_rho.f90 1.16 PW/v_of_rho_nc.f90 1.5 PWCOND/Makefile 1.53 | V_of_rho and v_of_rho_nc merged. Constraints on the magnetization moved to the routine add_bfield. |
2005-03-28 | |||
13:55 | giannozz |
Modules/uspp.f90
1.13 PH/adddvscf.f90 1.8 PH/close_phq.f90 1.5 PH/openfilq.f90 1.17 PH/print_clock_ph.f90 1.8 PW/add_vuspsi_nc.f90 1.2 PW/addusdens.f90 1.17 PW/addusforce.f90 1.20 PW/addusstress.f90 1.13 PW/allocate_nlpot.f90 1.27 PW/c_bands.f90 1.40 PW/ccgdiagg_nc.f90 1.2 PW/cdiisg_nc.f90 1.2 PW/hinit0.f90 1.11 PW/init_us_1.f90 1.28 PW/memory.f90 1.20 PW/newd.f90 1.24 PW/pwcom.f90 1.79 PW/restart.f90 1.49 PW/s_psi.f90 1.14 PW/s_psi_nc.f90 1.2 PW/setup.f90 1.60 PW/sum_band.f90 1.39 PW/wfcinit.f90 1.28 | variable "okvan" moved to module "uspp" + minor cleanup |
2005-03-27 | |||
20:05 | giannozz |
CPV/cg_sub.f90
1.6 CPV/cp_fpmd.f90 1.5 CPV/cprsub.f90 1.53 CPV/qqberry.f90 1.2 CPV/read_pseudo.f90 1.23 PP/plotband.f90 1.15 atomic/new_potential.f90 1.4 | obsolete variable 'ipp' describing the type of PP replaced by more self-explanatory (maybe) variables, mostly already there |
2005-03-26 | |||
15:29 | cavazzon |
CPV/Makefile
1.45 CPV/cglib.f90 1.4 CPV/cp_restart.f90 1.7 CPV/cpr.f90 1.70 CPV/cpr_mod.f90 1.7 CPV/exch_corr.f90 1.8 CPV/fromscra.f90 1.6 CPV/init.f90 1.6 CPV/input.f90 1.54 CPV/ions.f90 1.4 CPV/main.f90 1.10 CPV/noseele.f90 1.2 CPV/noseion.f90 1.4 CPV/periodic.f90 1.3 CPV/potentials.f90 1.8 CPV/print_out.f90 1.8 CPV/read_pseudo.f90 1.22 CPV/restart.f90 1.49 CPV/restart_sub.f90 1.11 CPV/stress.f90 1.5 Modules/cell_base.f90 1.26 Modules/electrons_base.f90 1.8 Modules/functionals.f90 1.7 Modules/input_parameters.f90 1.58 Modules/ions_base.f90 1.21 Modules/read_namelists.f90 1.65 | - FPMD/CP90 ionic and electronic nose' thermostat merged - clean-up |
14:57 | giannozz |
CPV/cg_sub.f90
1.5 CPV/compute_scf.f90 1.10 CPV/main.f90 1.9 CPV/main_loops.f90 1.2 CPV/smcp.f90 1.23 | reference to input_parameters module replaced by reference to other modules whenever possible (please check) |
2005-03-25 | |||
15:51 | giannozz |
Modules/io_base.f90
1.30 Modules/parallel_types.f90 1.2 Modules/printout_base.f90 1.4 | More nameless END MODULE |
14:20 | giannozz |
Modules/ions_base.f90
1.20 | Useless dependency removed |
13:29 | giannozz |
Modules/mp_wave.f90
1.8 | END MODULE should also contain the name of the module |
13:10 | kokalj |
GUI/PWgui/ChangeLog
1.14 | [no log message] |
13:09 | kokalj |
GUI/PWgui/pwgui_vfs/Makefile
1.4 GUI/PWgui/pwgui_vfs/Makefile.darwin 1.2 GUI/PWgui/pwgui_vfs/Makefile.linux 1.3 GUI/PWgui/pwgui_vfs/Makefile.win32 1.2 | Improvement of make: the standalone binaries can be now created much easier |
09:29 | sbraccia |
PW/compute_scf.f90
1.32 | write_save option was not working in parallel (punch() was called by ionode only). C.S. |
2005-03-24 | |||
17:49 | degironc |
PW/gradcorr.f90
1.11 | blyp + nspin=2 should work now also in pw.x. (Mojtaba Alaei) |
14:36 | giannozz |
pwtools/matdyn.f90
1.17 | tetra should be integer (courtesy of Pascal Thibaudeau) |
13:26 | degironc |
GUI/PWgui/ChangeLog
1.13 | [no log message] |
12:58 | degironc |
GUI/PWgui/modules/pw/pw-help.tcl
1.11 | the help section for eangle1 and angle2 has been added |
12:48 | degironc |
GUI/PWgui/modules/pw/pw-event.tcl
1.5 GUI/PWgui/modules/pw/pw-help.tcl 1.10 GUI/PWgui/modules/pw/pw.tcl 1.10 | my first elementary contibution to PWgui...
nspin=4 in the non collinear case
starting_magnetization is dimesioned ntyp (not nat)
angle1 and angle2 can be defined in the non collinear case SdG |
07:03 | kokalj |
GUI/PWgui/VERSION
1.8 | [no log message] |
07:02 | kokalj |
GUI/PWgui/modules/pw/pw-help.tcl
1.9 GUI/PWgui/modules/pw/pw.tcl 1.9 GUI/PWgui/ChangeLog 1.12 | adding wf_collect variable |
2005-03-23 | |||
17:23 | giannozz |
PW/update_pot.f90
1.29 | minor change in printout |
17:20 | degironc |
Doc/INPUT_PW
1.24 Modules/input_parameters.f90 1.57 Modules/read_namelists.f90 1.64 PW/electrons.f90 1.63 PW/get_locals.f90 1.3 PW/input.f90 1.116 PW/mix_rho_nc.f90 1.2 PW/report_mag.f90 1.4 PW/setup.f90 1.59 PW/v_of_rho_nc.f90 1.4 examples/example13/run_example 1.6 examples/example13/reference/cu.band.out 1.5 examples/example13/reference/cu.cg.out 1.6 examples/example13/reference/cu.scf.out 1.4 examples/example13/reference/fe.angl.out 1.5 examples/example13/reference/fe.band.out 1.5 examples/example13/reference/fe.pen.out 1.6 examples/example13/reference/fe.scf.out 1.5 examples/example13/reference/ni.band.out 1.5 examples/example13/reference/ni.scf.out 1.5 examples/example13/reference/o2.relax.out 1.6 | Input variables for imposing constraints on local and global magnetic
moments have been changes i_cons, mcons have been removed from input (still there in the code) added variables: constrained_magnetization='none','atomic','atomic direction','total' fixed_magnetization(3) (value of the total magnetization to be fixed) B_field are introduced (if non zero is the value of the added magnetic field) for 'atomic' or 'atomic direction' constraint the input magnetization as defined by starting_magnetization, angle1, angle2 or the cosine of angle1 is used to define the constraint. |
16:32 | dalcorso |
PP/bands.f90
1.27 | Small bug fix. |
15:43 | ballabio |
configure
1.91 configure.ac 1.74 install/configure 1.91 install/configure.ac 1.74 | some reorganization [Gerardo] |
15:41 | dalcorso |
PP/bands.f90
1.26 | Small bug fix: The number of k points was not written correctly in some cases. |
15:19 | cavazzon |
Modules/Makefile
1.51 Modules/iotk_multitype_character.f90 1.6 Modules/iotk_multitype_character1.f90 1.1 Modules/iotk_multitype_character2.f90 1.1 Modules/iotk_multitype_complex.f90 1.6 Modules/iotk_multitype_integer1.f90 1.4 Modules/iotk_multitype_integer2.f90 1.4 Modules/iotk_multitype_logical.f90 1.6 Modules/iotk_multitype_logical1.f90 1.1 Modules/iotk_multitype_logical2.f90 1.1 Modules/iotk_multitype_real1.f90 1.1 Modules/iotk_multitype_real2.f90 1.1 | - files splitted to speedup compilation |
12:09 | kokalj |
GUI/PWgui/examples/projwfc/sample.pr.inp
1.2 | [no log message] |
11:33 | kokalj |
GUI/Guib/ChangeLog
1.11 GUI/Guib/VERSION 1.6 GUI/Guib/NEWS 1.7 | [no log message] |
11:33 | kokalj |
GUI/Guib/src/spininthelp.itcl
1.2 GUI/Guib/src/tclIndex 1.6 GUI/Guib/src/validate.itcl 1.2 | Adding a "binary" (i.e. 0/1) validator. |
11:31 | kokalj |
GUI/Guib/lib/tclUtils.tcl
1.8 | Fixing a small bug in ::tclu::warningDialog. |
11:27 | kokalj |
GUI/PWgui/pwgui_vfs/main.tcl.sh
1.1 GUI/PWgui/pwgui_vfs/Makefile 1.3 GUI/PWgui/pwgui_vfs/Makefile.linux 1.2 GUI/PWgui/ChangeLog 1.11 GUI/PWgui/VERSION 1.7 | [no log message] |
11:25 | kokalj |
GUI/PWgui/modules/pp/pp-help.tcl
1.2 GUI/PWgui/modules/pp/pp.tcl 1.3 | pp.x module slightly updated to syntax of PWscf-2.1.2 |
11:22 | kokalj |
GUI/PWgui/src/run.itcl
1.3 | Changing a bit the "Run" behaviour. |
09:52 | kokalj |
GUI/PWgui/modules/pw/pw-help.tcl
1.8 GUI/PWgui/modules/pw/pw.tcl 1.8 | Updating module to syntax of PWscf-2.1.2 |
2005-03-22 | |||
17:16 | cavazzon |
Modules/Makefile
1.50 Modules/ions_base.f90 1.19 Modules/iotk_multitype_complex1.f90 1.1 Modules/iotk_multitype_complex2.f90 1.1 PP/Makefile 1.100 include/iotk_config.h 1.12 | - iotk_multitype_complex splitted into two files, to workaround xlf simbols stack problem - iotk definition for ia64 platforms |
11:19 | ballabio |
PW/cegterg.f90
1.19 | workaround for Intel bug (forall -> do) [Gerardo] |
2005-03-21 | |||
14:33 | giannozz |
atomic/all_electron.f90
1.6 atomic/ascheq.f90 1.4 atomic/ascheqlocps.f90 1.4 atomic/ascheqps.f90 1.8 atomic/atomic_paw.f90 1.3 atomic/cfdsol.f90 1.3 atomic/chargeps.f90 1.3 atomic/compute_chi.f90 1.6 atomic/compute_det.f90 1.4 atomic/compute_phi.f90 1.10 atomic/compute_phipot.f90 1.6 atomic/compute_phius.f90 1.5 atomic/compute_solution.f90 1.3 atomic/descreening.f90 1.7 atomic/dir_outward.f90 1.4 atomic/dirsol.f90 1.4 atomic/dmixp.f90 1.4 atomic/do_mesh.f90 1.4 atomic/el_config.f90 1.4 atomic/elsd.f90 1.4 atomic/elsdps.f90 1.6 atomic/esic.f90 1.4 atomic/exc_t.f90 1.3 atomic/find_qi.f90 1.5 atomic/gener_pseudo.f90 1.14 atomic/hartree.f90 1.3 atomic/int_0_inf_dr.f90 1.3 atomic/integrate_inward.f90 1.3 atomic/integrate_outward.f90 1.3 atomic/intref.f90 1.4 atomic/ld1.f90 1.7 atomic/ld1_readin.f90 1.21 atomic/ld1_setup.f90 1.10 atomic/ld1_writeout.f90 1.12 atomic/ld1inc.f90 1.11 atomic/lderiv.f90 1.9 atomic/lderivps.f90 1.9 atomic/lschps.f90 1.4 atomic/new_potential.f90 1.3 atomic/newd_at.f90 1.3 atomic/nodenum.f90 1.3 atomic/normalize.f90 1.3 atomic/parameters.f90 1.3 atomic/pseudovloc.f90 1.6 atomic/read_newpseudo.f90 1.6 atomic/read_pseudo.f90 1.8 atomic/read_pseudoupf.f90 1.7 atomic/run_pseudo.f90 1.9 atomic/run_test.f90 1.9 atomic/scf.f90 1.8 atomic/seriebes.f90 1.3 atomic/series.f90 1.3 atomic/set_rho_core.f90 1.8 atomic/sic_correction.f90 1.5 atomic/start_potps.f90 1.3 atomic/starting_potential.f90 1.3 atomic/trou.f90 1.4 atomic/vdpack.f90 1.2 atomic/vext.f90 1.3 atomic/vpack.f90 1.3 atomic/vxc_t.f90 1.4 atomic/vxcgc.f90 1.3 atomic/write_paw_recon.f90 1.4 atomic/write_pseudo.f90 1.6 atomic/write_results.f90 1.9 atomic/write_resultsps.f90 1.5 atomic/write_upf.f90 1.10 | Added missing copyright notice |
14:26 | giannozz |
flib/atomic_number.f90
1.3 flib/iglocal.f90 1.3 | Added missing copyright notice |
14:12 | giannozz |
Modules/iotk_multitype_character.f90
1.5 Modules/iotk_multitype_complex.f90 1.5 Modules/iotk_multitype_integer1.f90 1.3 Modules/iotk_multitype_integer2.f90 1.3 Modules/iotk_multitype_logical.f90 1.5 Modules/iotk_multitype_real.f90 1.5 | Added copyright notice where missing (please check) |
14:09 | giannozz |
Modules/io_base.f90
1.29 Modules/kind.f90 1.5 Modules/parallel_include.f90 1.3 | Added copyright notice where missing (please check) |
13:58 | giannozz |
PH/add_dkmds.f90
1.9 PH/add_for_charges.f90 1.8 PH/add_zstar_ue_us.f90 1.8 PH/adddvepsi_us.f90 1.9 PH/compute_qdipol.f90 1.12 PH/deallocate_part.f90 1.2 PH/deallocate_phq.f90 1.2 PH/dvkb3.f90 1.8 PH/q_points.f90 1.3 PH/zstar_eu_us.f90 1.10 PWCOND/gep_gep.f90 1.5 PWCOND/jbloch.f90 1.7 PWCOND/poten.f90 1.8 PWCOND/rotate.f90 1.6 PWCOND/rotproc.f90 1.8 PWCOND/scatter_forw.f90 1.6 PWCOND/transmit.f90 1.10 | Added copyright notice where missing (please check) Modified copyright notice to make it compatible with script "check_license" |
13:55 | giannozz |
PW/bp_c_phase.f90
1.32 PW/bp_calc_btq.f90 1.14 PW/bp_qvan3.f90 1.11 PW/bp_strings.f90 1.5 PW/compute_rho.f90 1.2 PW/dndtau_of_k.f90 1.3 PW/get_locals.f90 1.2 PW/make_pointlists.f90 1.7 PW/mix_rho.f90 1.34 PW/read_pseudo.f90 1.7 PW/report_mag.f90 1.3 PW/set_kplusb.f90 1.2 PW/v_of_rho_nc.f90 1.3 PW/wfcinit.f90 1.27 PW/wsweight.f90 1.4 | Added copyright notice where missing (please check) Modified copyright notice to make it compatible with script "check_license" |
13:43 | giannozz |
PP/cube.f90
1.4 PP/efg.f90 1.19 PP/initial_state.f90 1.3 PP/plot_whole_cell.f90 1.5 PP/plotband.f90 1.14 PP/poormanwannier.f90 1.10 PP/projwfc.f90 1.38 PP/pw2casino.f90 1.26 PP/wfdd.f90 1.2 PP/xctest.f90 1.3 PP/xsf.f90 1.5 | Added copyright notice where missing (please check) Modified copyright notice to make it compatible with script "check_license" efg: added missing broadcast of a variable |
13:05 | giannozz |
Doc/INPUT_PW
1.23 Doc/README.WANNIER 1.1 PP/README.WANNIER 1.2 | [no log message] |
12:08 | giannozz |
PW/upf_to_internal.f90
1.13 | Very serious bug: there was no check that the number of grid points in pseudopotentials does not exceed the maximum dimension (ndmx) |
2005-03-18 | |||
16:22 | cavazzon |
Modules/iotk_base.f90
1.7 Modules/iotk_external.f90 1.7 Modules/iotk_interface.f90 1.4 Modules/iotk_multitype_character.f90 1.4 Modules/iotk_multitype_complex.f90 1.4 Modules/iotk_multitype_integer1.f90 1.2 Modules/iotk_multitype_integer2.f90 1.2 Modules/iotk_multitype_logical.f90 1.4 Modules/iotk_multitype_real.f90 1.4 include/iotk_auxmacros.h 1.1 include/iotk_config.h 1.11 | - iotk update |
11:30 | ballabio |
configure
1.90 configure.ac 1.73 makedeps.sh 1.17 install/configure 1.90 install/configure.ac 1.73 install/makedeps.sh 1.17 | now makedeps.sh prints something it was taking too much time without saying anything [Gerardo] |
11:25 | cavazzon |
PP/Makefile
1.99 | - fix of a missing dependency of pw_export with iotk |
11:24 | ballabio |
Makefile
1.92 makedeps.sh 1.16 clib/Makefile 1.11 clib/make.depend 1.2 install/makedeps.sh 1.16 | now also clib has a make.depend [Gerardo] |
11:11 | ballabio |
includedep.sh
1.1 install/includedep.sh 1.1 makedeps.sh 1.15 moduledep.sh 1.5 install/makedeps.sh 1.15 install/moduledep.sh 1.5 | added include files to dependencies [Gerardo] |
10:52 | dalcorso |
PW/setup.f90
1.58 | Added another check for i_cons. |
10:42 | dalcorso |
Doc/INPUT_PW
1.22 Modules/read_namelists.f90 1.63 PW/electrons.f90 1.62 PW/input.f90 1.115 PW/noncol.f90 1.9 PW/potinit.f90 1.25 PW/report_mag.f90 1.2 PW/setup.f90 1.57 PW/sum_band.f90 1.38 PW/v_of_rho_nc.f90 1.2 | Introduced some experimental constraints on the magnetization. With i_cons = 3; A penalty functional is added to the total energy to constrain each component of the total magnetization. (Only in noncolinear version) With i_cons = 4; a fixed magnetic field is added to the exchange and correlation magnetic field. (Only in noncolinear version) With i_cons = 5; Uses the two Fermi energies feature to fix the magnetization as in the constrained-moment approach. mcons(3,1) fix the value of the total magnetization. (Only with nspin=2) |
2005-03-17 | |||
16:21 | dalcorso |
atomic/ld1_setup.f90
1.9 atomic/write_results.f90 1.8 | Bug fix: the printed orbital overlaps were not calculated correctly in the fully relativistic case. |
16:19 | dalcorso |
PW/efermig.f90
1.9 PW/efermit.f90 1.9 PW/tweights.f90 1.6 | Small changes, the routines were not compiling. |
14:47 | degironc |
Doc/INPUT_PW
1.21 PW/allocate_wfc.f90 1.13 PW/efermig.f90 1.8 PW/efermit.f90 1.8 PW/electrons.f90 1.61 PW/gweights.f90 1.6 PW/input.f90 1.114 PW/iweights.f90 1.7 PW/pwcom.f90 1.78 PW/setup.f90 1.56 PW/sum_band.f90 1.37 PW/sumkg.f90 1.6 PW/sumkt.f90 1.5 PW/tweights.f90 1.5 | new PW feature: nelup and neldw variables can be read from input and used to set up the occupations of spin up and spin down electrons separately. It can be used with both metallic and fixed occupations. In the former case two Fermi energies are defined, in the latter nelup and neldw must be both integer. In all cases nelec must also be explicitely defined and nelup + neldw = nelec must hold. Not fully tested, please report problems and complaints to SdG |
08:13 | giannozz |
PW/cft_3.f90
1.27 | integer:: first => logical:: first in fft driver fo SCSL |
2005-03-16 | |||
12:20 | ballabio |
configure
1.89 configure.ac 1.72 make.sys.in 1.18 install/configure 1.89 install/configure.ac 1.72 install/make.sys.in 1.18 | more cleanup problems with f90flags_noopt fixed [Gerardo] |
11:45 | ballabio |
configure
1.88 make.sys.in 1.17 flib/Makefile 1.37 install/Make.alpha 1.17 install/Make.alphaMPI 1.19 install/Make.altix 1.6 install/Make.beo_ifc 1.24 install/Make.beowulf 1.19 install/Make.cygwin 1.6 install/Make.fujitsu 1.14 install/Make.hitachi 1.15 install/Make.hp 1.8 install/Make.hpMPI 1.6 install/Make.ia64 1.5 install/Make.ibm 1.15 install/Make.ibmsp 1.21 install/Make.irix 1.7 install/Make.origin 1.18 install/Make.pc_abs 1.16 install/Make.pc_ifc 1.23 install/Make.pc_lahey 1.9 install/Make.pc_pgi 1.17 install/Make.sun 1.16 install/Make.sunMPI 1.3 install/Make.sxcross 1.14 install/Make.t3e 1.17 install/configure 1.88 install/make.sys.in 1.17 | cleanup [Gerardo] |
2005-03-15 | |||
15:48 | cavazzon |
D3/Makefile
1.80 Gamma/Makefile 1.86 PH/Makefile 1.85 PP/Makefile 1.98 PW/Makefile 1.84 PWCOND/Makefile 1.52 | - a dependency from module timestep.o was missing |
14:35 | cavazzon |
CPV/Makefile
1.44 CPV/cp_restart.f90 1.6 CPV/cpr.f90 1.69 CPV/cprsub.f90 1.52 CPV/init.f90 1.5 CPV/input.f90 1.53 CPV/main.f90 1.8 CPV/noseion.f90 1.3 CPV/potentials.f90 1.7 CPV/print_out.f90 1.7 CPV/restart.f90 1.48 CPV/smcp.f90 1.22 CPV/smd.f90 1.12 CPV/update.f90 1.2 CPV/wannier.f90 1.9 Modules/Makefile 1.49 Modules/input_parameters.f90 1.56 Modules/ions_base.f90 1.18 Modules/iotk_multitype_integer.f90 1.4 Modules/iotk_multitype_integer1.f90 1.1 Modules/iotk_multitype_integer2.f90 1.1 Modules/parameters.f90 1.12 Modules/read_namelists.f90 1.62 Modules/sic.f90 1.1 PP/pw_export.f90 1.7 include/iotk_config.h 1.10 | - Nose' chain from K.Kudin added to CVS TO BE CHECKED!! - iotk_multitype_integer splitted into two files to workaround compiler problem (IBM xlf) with small simbol stack - new module with SIC variables |
11:10 | cavazzon |
Modules/iotk_base.f90
1.6 Modules/iotk_external.f90 1.6 Modules/iotk_interface.f90 1.3 Modules/iotk_module.f90 1.7 Modules/iotk_multitype_character.f90 1.3 Modules/iotk_multitype_complex.f90 1.3 Modules/iotk_multitype_integer.f90 1.3 Modules/iotk_multitype_logical.f90 1.3 Modules/iotk_multitype_real.f90 1.3 include/iotk_config.h 1.9 | - library update, with workaround for alpha compiler |
09:55 | sbraccia |
Modules/control_flags.f90
1.36 | Cleanup. C.S. |
09:07 | cavazzon |
CPV/cprsub.f90
1.51 | - bug fix when many uspp are used in CP, array automatically defined (without allocate) was too large for intel stack |
2005-03-14 | |||
17:03 | cavazzon |
Modules/cell_base.f90
1.25 Modules/electrons_base.f90 1.7 Modules/ions_base.f90 1.17 | - fix of an odd sintax construct pointed out by alpha compiler |
16:15 | cavazzon |
CPV/input.f90
1.52 | - some variables appeared in "use" statement two time |
14:11 | cavazzon |
CPV/cp_restart.f90
1.5 CPV/fromscra.f90 1.5 Modules/cell_base.f90 1.24 | - FPMD/CP check and warning andded when cell parameters are specified multiple times in input file |
14:08 | ballabio |
Doc/users-guide.tex
1.5 | [no log message] |
11:07 | moscac |
examples/example13/run_example
1.5 examples/example13/reference/fe.pen.out 1.5 | example fe.pen.out didn't work after the introduction of symmetries in non-collinear case. Adriano |
2005-03-11 | |||
14:23 | giannozz |
PW/compute_scf.f90
1.31 pwtools/pwi2xsf.f 1.4 | Compilation problems with SGI (Pascal Thibaudeau) |
14:22 | giannozz |
Doc/CREDITS
1.10 Doc/users-guide.tex 1.4 | Added Nicola Bonini among the contributors |
2005-03-10 | |||
15:52 | ballabio |
README.install_old
1.7 Doc/users-guide.tex 1.3 | cleanup [Gerardo] |
15:40 | ballabio |
README.install
1.16 Doc/users-guide.tex 1.2 | cleanup [Gerardo] |
14:22 | sbraccia |
Modules/path_base.f90
1.29 | Fixed a bug in the freezing procedure (spotted by G.Fratesi). C.S. |
2005-03-09 | |||
17:54 | sbraccia |
PW/compute_scf.f90
1.30 PW/startup.f90 1.31 | Fixed a bug in the way wg_set variable was initialised (problem affecting parallel NEB calculations). C.S. |
17:44 | smogunov |
PWCOND/Makefile
1.51 PWCOND/sunitary.f90 1.1 PWCOND/transmit.f90 1.9 | Check on the transmission matrix unitarity is added (A.Smogunov) |
17:26 | ballabio |
README.configure
1.7 README.install 1.15 README.install_old 1.6 Doc/manual.tex 1.44 Doc/refman.tex 1.4 Doc/users-guide.tex 1.1 | removed all references to "make.rules" added "contact us" subsection to users guide some cleanup [Gerardo] |
13:50 | sbraccia |
Modules/path_io_routines.f90
1.18 Modules/path_opt_routines.f90 1.10 PW/input.f90 1.113 | Fixed a bug in the broyden optimisation (spotted by G.Cantele). Added the possibility of running NEB calculation on parallel machines without a global filesystem. Some other minor fixes. C.S. |
11:52 | sbraccia |
PW/electrons.f90
1.60 | degauss was listed twice (spotted by G.Cantele). C.S. |
09:45 | sbraccia |
Modules/path_base.f90
1.28 | Fixed a variable not declared spotted by S.Fabris. C.S. |
09:44 | sbraccia |
PW/readnewvan.f90
1.16 | Fixed an array out of bounds spotted by N.Bonini. C.S. |
09:14 | ballabio |
Modules/Makefile
1.48 | [no log message] |
2005-03-08 | |||
18:44 | ballabio |
Makefile
1.91 configure 1.87 configure.ac 1.71 configure.old 1.10 make.rules.in 1.3 make.sys.in 1.16 CPV/Makefile 1.43 install/configure 1.87 install/configure.ac 1.71 install/make.sys.in 1.16 D3/Makefile 1.79 Gamma/Makefile 1.85 Modules/Makefile 1.47 PH/Makefile 1.84 PP/Makefile 1.97 PW/Makefile 1.83 PWCOND/Makefile 1.50 atomic/Makefile 1.19 clib/Makefile 1.10 flib/Makefile 1.36 install/Make.alpha 1.16 install/Make.alphaMPI 1.18 install/Make.altix 1.5 install/Make.beo_ifc 1.23 install/Make.beowulf 1.18 install/Make.cygwin 1.5 install/Make.fujitsu 1.13 install/Make.hitachi 1.14 install/Make.hp 1.7 install/Make.hpMPI 1.5 install/Make.ia64 1.4 install/Make.ibm 1.14 install/Make.ibmsp 1.20 install/Make.irix 1.6 install/Make.origin 1.17 install/Make.pc_abs 1.15 install/Make.pc_ifc 1.22 install/Make.pc_lahey 1.8 install/Make.pc_pgi 1.16 install/Make.sun 1.15 install/Make.sunMPI 1.2 install/Make.sxcross 1.13 install/Make.t3e 1.16 install/Rules.cpp 1.4 install/Rules.nocpp 1.3 pwtools/Makefile 1.46 upftools/Makefile 1.16 | merged make.sys and make.rules together there was no reason they should be two different files everybody must rerun configure [Gerardo] |
16:55 | ballabio |
install/Make.sunMPI
1.1 install/Make.sunmpi 1.17 configure.old 1.9 | cleanup [Gerardo] |
16:51 | ballabio |
configure
1.86 configure.ac 1.70 configure.old 1.8 make.rules.in 1.2 make.sys.in 1.15 install/Make.alpha 1.15 install/Make.alphaMPI 1.17 install/Make.altix 1.4 install/Make.beo_ifc 1.22 install/Make.beowulf 1.17 install/Make.cygwin 1.4 install/Make.fujitsu 1.12 install/Make.hitachi 1.13 install/Make.hp 1.6 install/Make.hpMPI 1.4 install/Make.ia64 1.3 install/Make.ibm 1.13 install/Make.ibmsp 1.19 install/Make.irix 1.5 install/Make.origin 1.16 install/Make.pc_abs 1.14 install/Make.pc_ifc 1.21 install/Make.pc_lahey 1.7 install/Make.pc_pgi 1.15 install/Make.sun 1.14 install/Make.sunmpi 1.16 install/Make.sxcross 1.12 install/Make.t3e 1.15 install/Rules.cpp 1.3 install/Rules.nocpp 1.2 install/configure 1.86 install/configure.ac 1.70 install/make.sys.in 1.15 | cleanup [Gerardo] |
13:53 | sbraccia |
Doc/INPUT_PW
1.20 Modules/path_opt_routines.f90 1.9 PW/input.f90 1.112 | freezing procedure implemented also for the broyden optimisation scheme (it is activated by setting the use_freezing input variable). C.S. |
13:01 | giannozz |
PW/input.f90
1.111 | Forces should not be calculated in the "phonon" case |
11:44 | giannozz |
PH/dhdrhopsi.f90
1.2 PH/punch_plot_e.f90 1.14 PH/set_dvscf.f90 1.2 PH/solve_e.f90 1.26 PH/solve_linter.f90 1.30 | Delta rho should be symmetrized before it is written. No need to symmetrize it once again when it is read. Note that the symmetrization in solve_e is now applied to Delta rho, not to Delta Vscf. This is consistent with the behavior of solve_linter Some cleanup in solve_e and solve_linter |
09:14 | dalcorso |
PWCOND/init_orbitals.f90
1.2 | Bug fix: In some cases, the left and right crossing orbitals were not ordered correctly. |
09:06 | dalcorso |
PWCOND/compbs_2.f90
1.7 PWCOND/transmit.f90 1.8 | Added a check on info to stop the program if the linear system is not solved correctly. |
2005-03-07 | |||
14:13 | cavazzon |
CPV/exch_corr.f90
1.7 CPV/restart.f90 1.47 | - bug fix in FPMD, xc contribution to the stress and cell dynamics restart |
2005-03-04 | |||
18:24 | giannozz |
PH/bcast_ph_input.f90
1.14 PH/el_opt.f90 1.2 | Oops, parallel compilation fixed |
17:57 | giannozz |
Doc/CREDITS
1.9 Doc/manual.tex 1.43 | Documentation update |
17:49 | giannozz |
PW/set_rhoc.f90
1.15 PW/v_of_rho.f90 1.15 | print integral of negative charge density, rather than number of points |
17:48 | giannozz |
D3/Makefile
1.78 | Changes related to the new Raman code |
17:46 | giannozz |
PH/Makefile
1.83 PH/allocate_phq.f90 1.15 PH/bcast_ph_input.f90 1.13 PH/cft_wave.f90 1.1 PH/chi_test.f90 1.1 PH/d2mxc.f90 1.1 PH/dhdrhopsi.f90 1.1 PH/dielec_test.f90 1.1 PH/dvpsi_e.f90 1.19 PH/dvpsi_e2.f90 1.1 PH/dynmatrix.f90 1.15 PH/el_opt.f90 1.1 PH/hdiag.f90 1.1 PH/openfilq.f90 1.16 PH/pcgreen.f90 1.1 PH/phonon.f90 1.29 PH/phq_readin.f90 1.33 PH/phq_setup.f90 1.19 PH/psyme2.f90 1.1 PH/raman.f90 1.1 PH/raman_mat.f90 1.1 PH/ramanm.f90 1.1 PH/set_dvscf.f90 1.1 PH/solve_e.f90 1.25 PH/solve_e2.f90 1.1 PH/solve_e_nscf.f90 1.1 PH/solve_linter.f90 1.29 PH/sym_elop.f90 1.1 PH/syme2.f90 1.1 PH/symram.f90 1.1 PH/trntnsr_3.f90 1.1 PH/write_ramtns.f90 1.1 | Raman calculation with 2nd-order response by Michele Lazzeri added (temporarily together with phonon) |
14:19 | giannozz |
Modules/clocks.f90
1.14 Modules/version.f90 1.7 | misspells + version number |
14:18 | giannozz |
atomic_doc/INPUT_LD1
1.15 | Documentation update |
2005-03-02 | |||
12:46 | sbraccia |
Modules/io_files.f90
1.18 Modules/path_base.f90 1.27 Modules/path_opt_routines.f90 1.8 PW/input.f90 1.110 | The file containig broyden's history moved in the scratch dir. The file is automatically removed when the run is started from scratch. C.S. |
11:00 | cavazzon |
CPV/read_pseudo.f90
1.21 | - bug fix in conversion from upf to fpmd internal format (it appens when betas are not in the order of l = 0, 1, 2 ... ) |
10:30 | cavazzon |
CPV/ensemble_dft.f90
1.3 CPV/problem_size.f90 1.4 | - fix for sintax odd constructs, pointed out by ifort |
10:03 | cavazzon |
CPV/cg.f90
1.3 CPV/cg_sub.f90 1.4 CPV/cglib.f90 1.3 CPV/cp_restart.f90 1.4 CPV/cpr.f90 1.68 CPV/electrons.f90 1.3 CPV/ensemble_dft.f90 1.2 CPV/environment.f90 1.7 CPV/exch_corr.f90 1.6 CPV/fft.f90 1.6 CPV/init.f90 1.4 CPV/input.f90 1.51 CPV/main.f90 1.7 CPV/modules.f90 1.36 CPV/path_routines.f90 1.6 CPV/print_out.f90 1.6 CPV/problem_size.f90 1.3 CPV/read_pseudo.f90 1.20 CPV/restart.f90 1.46 CPV/restart_sub.f90 1.10 CPV/runcp.f90 1.6 CPV/smcp.f90 1.21 Modules/Makefile 1.46 Modules/cell_base.f90 1.23 Modules/electrons_base.f90 1.6 Modules/griddim.f90 1.6 Modules/mp.f90 1.11 Modules/read_namelists.f90 1.61 PP/Makefile 1.96 PW/electrons.f90 1.59 | - more cpv/fpmd merging - FFT grid (nr1,nr2,nr3 nr1s,nr2s,nr3s) now can be specified in the input |
2005-03-01 | |||
12:41 | sbraccia |
Doc/INPUT_PW
1.19 | This file was not updated in my last commit (broyden in NEB and STRING). C.S. |
2005-02-28 | |||
15:13 | ballabio |
PW/cdiaghg.f90
1.16 | increase lwork by 1, fixes SUNperf bug [Gerardo] |
2005-02-25 | |||
14:51 | sbraccia |
Modules/input_parameters.f90
1.55 Modules/path_base.f90 1.26 Modules/path_opt_routines.f90 1.7 Modules/path_variables.f90 1.13 Modules/read_namelists.f90 1.60 PW/input.f90 1.109 PW/potinit.f90 1.24 examples/example17/run_example 1.6 examples/example17/reference/H2+H.axsf 1.4 examples/example17/reference/H2+H.dat 1.5 examples/example17/reference/H2+H.int 1.4 examples/example17/reference/H2+H.out 1.7 examples/example17/reference/H2+H.path 1.3 examples/example17/reference/H2+H.xyz 1.4 examples/example17/reference/asymmetric_H2+H.axsf 1.5 examples/example17/reference/asymmetric_H2+H.dat 1.5 examples/example17/reference/asymmetric_H2+H.int 1.5 examples/example17/reference/asymmetric_H2+H.out 1.7 examples/example17/reference/asymmetric_H2+H.path 1.3 examples/example17/reference/asymmetric_H2+H.xyz 1.5 examples/example17/reference/symmetric_H2+H.axsf 1.4 examples/example17/reference/symmetric_H2+H.dat 1.5 examples/example17/reference/symmetric_H2+H.int 1.4 examples/example17/reference/symmetric_H2+H.out 1.7 examples/example17/reference/symmetric_H2+H.path 1.3 examples/example17/reference/symmetric_H2+H.xyz 1.4 | NEB and Fourier String dynamics: the quasi-Newton Broyden's second method has been fully implemented: it is ~2 times faster than the quick-min optimisation scheme. It does not make use of the input step ds (the step is automatically upgraded as in the BFGS method). Still to be tested on difficoult cases (I ask some help from those who have encountered convergence problems with the previous versions of NEB). C.S. |
13:09 | dalcorso |
atomic/write_results.f90
1.7 | The atomic code writes on output the total magnetization in the lsda case. |
2005-02-24 | |||
18:19 | giannozz |
examples/README
1.11 | exact configuration of test machine removed: it changes all the time |
18:12 | giannozz |
pwtools/dynmat.f90
1.12 | dynmat.x can read Raman results from phcg.x |
18:11 | giannozz |
Gamma/phcg.f90
1.7 | Raman cross sections calculated by phcg.x are in A^4/amu units |
17:51 | giannozz |
examples/README
1.10 examples/example21/README 1.3 examples/example26/README 1.2 | Explanations on how to run examples 21 and 26 added (Gerardo please verify if my explanations make sense!) |
17:39 | giannozz |
CPV/smd.f90
1.11 | Obsolete calls removed from sminit (suggested by Yosuke and Kudin) |
16:57 | giannozz |
CPV/restart.f90
1.45 Modules/input_parameters.f90 1.54 PW/restart.f90 1.48 | Since atm is character(len=3) there is no reason to have atom_label defined as character(len=4). If there is some reason, please define both atm and atom_label as character(len=4) |
11:42 | smogunov |
examples/example12/reference/trans.alwire
1.1 | Added and modified some PWCOND examples (A.Smogunov) |
11:36 | smogunov |
examples/example12/reference/AlwireAl.cond.out
1.2 examples/example12/reference/AlwireH.cond.out 1.4 examples/example12/reference/trans.alwireh 1.3 | [no log message] |
10:46 | smogunov |
PWCOND/transmit.f90
1.7 | Total transmission is multiplied by 2 in the spin-unpolarized case (A.Smogunov) |
2005-02-23 | |||
13:16 | giannozz |
PW/startup.f90
1.30 | less cryptic printout |
13:10 | giannozz |
Gamma/phcg.f90
1.6 | calculate Raman coefficients in A^4/amu units (hopefully) |
11:18 | giannozz |
pwtools/dynmat.f90
1.11 | Raman coefficients produced by phcg can be read by dynmat Misspells and minor corrections |
2005-02-22 | |||
14:44 | fratesi |
PP/projwfc.f90
1.37 | variable "filpdos" was not read in the namelist as specified in the documentation. G.F. |
08:21 | giannozz |
atomic/constants.f90
1.3 | [no log message] |
2005-02-21 | |||
14:52 | giannozz |
CPV/cprsub.f90
1.50 PW/init_us_1.f90 1.27 | Possible out-of-bound error with US PP fixed, hopefully for good this time, both in CP and in PW: nqlc read from file is set to 2*lmax+1 but lmax may be larger than the max l in beta functions |
2005-02-18 | |||
16:35 | giannozz |
CPV/cprsub.f90
1.49 | Dimensioning of qradb, qradx, dqradx, changed from lmaxq with lqmax . I don't understand why, but the results are incorrect if more than one US PP is present (example18 has just one US species so the error went unnoticed). There must be something wrong somewhere else. In the stable version this change had been introduced by Martin Hilgemans. It appears that the out-of-bound error he was getting from SGI compiler was for real. |
16:28 | giannozz |
Doc/INPUT_CP
1.3 Doc/manual.tex 1.42 | Doc update |
2005-02-17 | |||
14:27 | giannozz |
atomic/compute_phi.f90
1.9 atomic/compute_phipot.f90 1.5 atomic/do_mesh.f90 1.3 atomic/ld1_readin.f90 1.20 atomic/ld1inc.f90 1.10 atomic/lderiv.f90 1.8 atomic/read_newpseudo.f90 1.5 atomic/read_pseudo.f90 1.7 atomic/read_pseudoupf.f90 1.6 atomic/scf.f90 1.7 atomic/write_upf.f90 1.9 | rab = dr/dx is now a global variable, always calculated |
13:53 | giannozz |
atomic/read_pseudoupf.f90
1.5 | Generate correct radial grid also with Vanderbilt grid (starting from zero) and stop immediately: the grid is not yet implemented |
2005-02-16 | |||
16:09 | giannozz |
atomic/Makefile
1.18 atomic/all_electron.f90 1.5 atomic/charge.f90 1.3 atomic/compute_phi.f90 1.8 atomic/compute_phipot.f90 1.4 atomic/dir_outward.f90 1.3 atomic/dirsol.f90 1.3 atomic/elsd.f90 1.3 atomic/esic.f90 1.3 atomic/ld1inc.f90 1.9 atomic/run_test.f90 1.8 atomic/scf.f90 1.6 atomic/set_rho_core.f90 1.7 atomic/sic_correction.f90 1.4 atomic/write_paw_recon.f90 1.3 atomic/write_results.f90 1.6 | The Dirac and non-Dirac cases are more similar now (psi_dir and psi merged, reversed order of major and minor orbitals) Please check for collateral damages! |
10:20 | giannozz |
atomic/scf.f90
1.5 atomic/sic_correction.f90 1.3 atomic/vxc_t.f90 1.3 | Slightly better SIC convergence; minor corrections here and there |
08:44 | sbraccia |
Modules/control_flags.f90
1.35 PW/c_bands.f90 1.39 PW/sum_band.f90 1.36 | Typo fixed. C.S. |
2005-02-14 | |||
16:42 | degironc |
PW/potinit.f90
1.23 | v_of_rho should be called after charge density rescaling |
2005-02-12 | |||
17:08 | dalcorso |
Modules/pseudo_types.f90
1.7 Modules/readpseudo.f90 1.10 atomic/read_pseudoupf.f90 1.4 atomic/run_test.f90 1.7 atomic/write_upf.f90 1.8 | The core radii are written in the pseudopotential file and used by the atomic code to improve the estimate of the starting charge in a pseudo-test calculation. |
2005-02-11 | |||
17:12 | dalcorso |
atomic/set_rho_core.f90
1.6 | If rel=2 the core charge is calculated with both components of the solution of the radial Dirac equation. |
15:47 | giannozz |
Doc/INPUT_PW
1.18 | Documentation update |
15:47 | giannozz |
PW/electrons.f90
1.58 PW/setup.f90 1.55 | Tetrahedra + nscf: always use the correct sysmmetry, or otherwise the calculation of Efermi (performed at the beginning) will fail. Same for smearing + nscf: needed for DOS calculations. Since Efermi is calculated anyway in nscf, calculate and print a good value. Beware: this may change once again the number of k-points used in a nscf calculation if not all the symmetry is present ... |
13:06 | sbraccia |
Modules/control_flags.f90
1.34 PW/c_bands.f90 1.38 PW/sum_band.f90 1.35 | Small speed-up of the first diagonalisation (this at each ionic step). C.S. |
11:26 | giannozz |
atomic_doc/INPUT_LD1
1.14 atomic_doc/all-electron/reference/ar.out 1.4 atomic_doc/all-electron/reference/cu.out 1.4 atomic_doc/all-electron/reference/cu1.out 1.4 atomic_doc/all-electron/reference/f.out 1.4 atomic_doc/all-electron/reference/fe.out 1.4 atomic_doc/all-electron/reference/mg.out 1.4 atomic_doc/all-electron/reference/pt.out 1.4 atomic_doc/all-electron/reference/u.out 1.4 atomic_doc/all-electron/reference/u1.out 1.4 atomic_doc/all-electron/reference/w.out 1.4 atomic_doc/pseudo-gen/reference/al.out 1.4 atomic_doc/pseudo-gen/reference/as.out 1.5 atomic_doc/pseudo-gen/reference/o.out 1.5 atomic_doc/pseudo-gen/reference/pt.out 1.6 atomic_doc/pseudo-gen/reference/si_nc.out 1.3 atomic_doc/pseudo-gen/reference/si_nc_paw.out 1.3 | Documentation and tests updated |
11:18 | giannozz |
atomic/descreening.f90
1.6 atomic/elsdps.f90 1.5 atomic/gener_pseudo.f90 1.13 atomic/ld1.f90 1.6 atomic/ld1_readin.f90 1.19 atomic/ld1_setup.f90 1.8 atomic/ld1_writeout.f90 1.11 atomic/ld1inc.f90 1.8 atomic/lderivps.f90 1.8 atomic/read_newpseudo.f90 1.4 atomic/read_pseudo.f90 1.6 atomic/run_pseudo.f90 1.8 | Cleanup of the mess with spin-orbit and semilocal PP |
10:11 | ballabio |
configure
1.85 configure.ac 1.69 install/configure 1.85 install/configure.ac 1.69 | added support for SUNperf library [Gerardo] |
08:35 | giannozz |
atomic/ascheqps.f90
1.7 atomic/descreening.f90 1.5 atomic/gener_pseudo.f90 1.12 atomic/ld1_writeout.f90 1.10 atomic/write_pseudo.f90 1.5 | Yet another bug in norm-conserving PP generation if the test and reference configurations are not the same. The solution of KS equation for PP could loop forever in some cases. |
2005-02-10 | |||
16:57 | dalcorso |
atomic/ld1_setup.f90
1.7 atomic/ld1inc.f90 1.7 | Unused variable nstoaes removed. |
10:58 | giannozz |
PW/summary.f90
1.28 | UMA => AMU |
10:57 | giannozz |
Modules/path_formats.f90
1.10 | L => L1 |
2005-02-09 | |||
13:38 | giannozz |
atomic_doc/INPUT_LD1
1.13 | Documentation updated |
13:34 | giannozz |
atomic/compute_chi.f90
1.5 atomic/gener_pseudo.f90 1.11 atomic/ld1_setup.f90 1.6 | Minor bug in Martins-Troullier norm-conserving PP generation when rcloc > rc(l) |
2005-02-08 | |||
15:36 | fratesi |
Doc/ChangeLog
1.54 | Doc update GF |
15:32 | fratesi |
atomic_doc/ChangeLog
1.8 atomic_doc/INPUT_LD1 1.12 | Updated documentation. G.F. |
14:54 | fratesi |
atomic/atomic_paw.f90
1.2 atomic/gener_pseudo.f90 1.10 | Debugging messages removed G.F |
14:31 | fratesi |
atomic/Makefile
1.17 atomic/atomic_paw.f90 1.1 atomic/compute_phi.f90 1.7 atomic/gener_pseudo.f90 1.9 atomic/ld1_readin.f90 1.18 atomic/ld1_writeout.f90 1.9 atomic/ld1inc.f90 1.6 atomic/run_pseudo.f90 1.7 atomic/set_rho_core.f90 1.5 atomic/vdpack.f90 1.1 | ld1 should be able to generate and test Projector Augmented Wave setups. * Experimental * Guido Fratesi |
13:33 | giannozz |
atomic_doc/pseudo-test/clean.sh
1.3 atomic_doc/pseudo-test/reference/al.out 1.3 atomic_doc/pseudo-test/reference/as.out 1.3 atomic_doc/pseudo-test/reference/ga.out 1.3 atomic_doc/pseudo-test/reference/ni.out 1.3 atomic_doc/pseudo-test/reference/rh.out 1.3 atomic_doc/pseudo-test/reference/s.out 1.3 | Atomic tests updated |
13:29 | giannozz |
atomic_doc/pseudo-gen/al.in
1.3 atomic_doc/pseudo-gen/as.in 1.3 atomic_doc/pseudo-gen/clean.sh 1.2 atomic_doc/pseudo-gen/o.in 1.3 atomic_doc/pseudo-gen/pt.in 1.4 atomic_doc/pseudo-gen/si_nc.in 1.3 atomic_doc/pseudo-gen/si_nc_paw.in 1.3 atomic_doc/pseudo-gen/reference/al.out 1.3 atomic_doc/pseudo-gen/reference/as.out 1.4 atomic_doc/pseudo-gen/reference/o.out 1.4 atomic_doc/pseudo-gen/reference/pt.out 1.5 atomic_doc/pseudo-gen/reference/si_nc.out 1.2 atomic_doc/pseudo-gen/reference/si_nc_paw.out 1.2 | ATomic tests updated |
13:26 | giannozz |
atomic_doc/all-electron/test.job
1.3 atomic_doc/all-electron/reference/ar.out 1.3 atomic_doc/all-electron/reference/cu.out 1.3 atomic_doc/all-electron/reference/cu1.out 1.3 atomic_doc/all-electron/reference/f.out 1.3 atomic_doc/all-electron/reference/fe.out 1.3 atomic_doc/all-electron/reference/mg.out 1.3 atomic_doc/all-electron/reference/pt.out 1.3 atomic_doc/all-electron/reference/u.out 1.3 atomic_doc/all-electron/reference/u1.out 1.3 atomic_doc/all-electron/reference/w.out 1.3 | Atomic examples updated |
13:22 | giannozz |
atomic/gener_pseudo.f90
1.8 atomic/ld1.f90 1.5 atomic/ld1_readin.f90 1.17 atomic/ld1_setup.f90 1.5 atomic/write_upf.f90 1.7 | Minor cleanup |
2005-02-07 | |||
15:35 | degironc |
Makefile
1.90 | minor fix for "make veryclean" |
14:59 | giannozz |
atomic/ascheqps.f90
1.6 atomic/descreening.f90 1.4 atomic/gener_pseudo.f90 1.7 atomic/pseudovloc.f90 1.5 | Minor cleanup |
06:54 | sbraccia |
PW/sum_band.f90
1.34 PW/wfcinit.f90 1.26 | k-points parallelisation was not working in the case of occupations from input (gamma+LSDA). Fixed. C.S. |
2005-02-06 | |||
11:05 | sbraccia |
Modules/path_variables.f90
1.12 | oops ... |
11:04 | sbraccia |
Doc/INPUT_PW
1.17 Modules/input_parameters.f90 1.53 Modules/path_base.f90 1.25 Modules/path_variables.f90 1.11 Modules/read_namelists.f90 1.59 PW/compute_scf.f90 1.29 PW/init_pool.f90 1.10 PW/input.f90 1.108 | Fixed other problems related to the image-parallelisation of NEB and SMD. Documentation updated. C.S. |
2005-02-04 | |||
10:43 | dalcorso |
atomic/Makefile
1.16 atomic/pseudo_types.f90 1.2 atomic/read_pseudo_module.f90 1.4 atomic/read_pseudoupf.f90 1.3 atomic_doc/pseudo-test/clean.sh 1.2 | The atomic code now uses the PW Modules to read UPF pseudopotentials. |
2005-02-03 | |||
18:20 | giannozz |
atomic/ascheqps.f90
1.5 atomic/ld1_writeout.f90 1.8 atomic/pseudovloc.f90 1.4 atomic/read_pseudo.f90 1.5 atomic/write_pseudo.f90 1.4 | Minor changes |
09:07 | giannozz |
TODO
1.54 Doc/BUGS 1.20 atomic/ascheqps.f90 1.4 atomic/ld1_readin.f90 1.16 atomic/write_upf.f90 1.6 atomic_doc/ChangeLog 1.7 atomic_doc/INPUT_LD1 1.11 atomic_doc/pseudo-gen.tex 1.3 pwtools/ev.f 1.4 | Bad default for relativistic/nonrelativistic atomic calculation Misc documentation updates |
2005-02-02 | |||
13:41 | degironc |
configure
1.84 configure.ac 1.68 install/configure 1.84 install/configure.ac 1.68 | added Raman and atomic in the list of directories that need intel.pcl
file (for old version of ifc). stefano |
2005-02-01 | |||
16:59 | sbraccia |
Modules/path_base.f90
1.24 Modules/path_variables.f90 1.10 PW/compute_scf.f90 1.28 | Fixed some bugs in path_base. image-parallelisation of NEB and SMD modified in order to be compatible with global filesystems exported via NFS (needed by N.Marzari's group). NEB and SMD still require a global filesystem. C.S. |
16:50 | degironc |
PP/projwfc.f90
1.36 | small error in l-projectet atomic-charge print-out fixed |
15:24 | giannozz |
atomic/run_pseudo.f90
1.6 | Minor cleanup |
14:05 | giannozz |
atomic/ld1_writeout.f90
1.7 | Fixed multiple bugs in UPF output introduced with the last changes |
13:01 | giannozz |
atomic/ascheqps.f90
1.3 atomic/elsdps.f90 1.4 atomic/ld1.f90 1.4 atomic/read_pseudo.f90 1.4 atomic/scf.f90 1.4 atomic/write_upf.f90 1.5 | Fixed minor inconsistencies in reading NC-PP and in writing UPF Removed some debugging messages of questionable usefulness |
12:19 | ballabio |
Modules/path_base.f90
1.23 | another g95 fix [Gerardo] |
11:37 | ballabio |
Modules/path_formats.f90
1.9 | another X -> 1X [Gerardo] |
11:35 | ballabio |
configure
1.83 configure.ac 1.67 install/configure 1.83 install/configure.ac 1.67 | fixed library path for g95 at cineca [Gerardo] |
10:36 | sbraccia |
Modules/basic_algebra_routines.f90
1.16 Modules/bfgs_module.f90 1.39 Modules/path_base.f90 1.22 Modules/path_formats.f90 1.8 Modules/path_io_routines.f90 1.17 Modules/path_opt_routines.f90 1.6 Modules/path_variables.f90 1.9 PW/compute_scf.f90 1.27 | The code which implements the zero temperature string dynamics in pwscf has been rewritten. Added The Broyden acceleration scheme for path optimisations (not yet tested). Finite temperature string dynamics (langevin dynamics) fully implemented (for the moment only in pwscf). C.S. |
09:21 | degironc |
Doc/BUGS
1.19 Modules/path_base.f90 1.21 | a FORALL statement replaced with a do/enddo. code was craching with ifc 7.0 stefano |
2005-01-31 | |||
22:07 | giannozz |
atomic/el_config.f90
1.3 atomic/lderiv.f90 1.7 atomic/lderivps.f90 1.7 atomic/run_test.f90 1.6 | Fixed some errors added with the last changes |
18:54 | giannozz |
atomic_doc/INPUT_LD1
1.10 | Atomic code documentation updated |
18:53 | giannozz |
atomic/Makefile
1.15 atomic/ld1.f90 1.3 atomic/ld1_readin.f90 1.15 atomic/ld1_setup.f90 1.4 atomic/ld1inc.f90 1.5 atomic/lderiv.f90 1.6 atomic/lderivps.f90 1.6 atomic/openfil.f90 1.2 atomic/run_test.f90 1.5 | pseudopotential code: input cleanup, simplified mechanism for file names, re-introduced the possibility to use different configurations for PP generation and for PP descreening |
15:04 | dalcorso |
PW/setup.f90
1.54 | Fixed a bug in the j-average of KB pseudopotentials. Added some consistency checks. |
11:29 | giannozz |
CPV/para.f90
1.35 | more x => 1x |
10:05 | giannozz |
flib/lapack.f
1.13 | Missing lapack routines added |
09:25 | smogunov |
Doc/INPUT_PWCOND
1.2 | Modified doc file for PWCOND |
2005-01-28 | |||
18:07 | giannozz |
atomic/run_pseudo.f90
1.5 atomic/run_test.f90 1.4 atomic/write_resultsps.f90 1.4 | Minor bug in output |
17:59 | smogunov |
examples/example22/reference/pt.cond.out
1.2 | Changed the output file for PWCOND example with spin-orbit (A. Smogunov) |
17:38 | smogunov |
examples/example22/run_example
1.5 | Modified the PWCOND example with spin-orbit coupling (A. Smogunov) |
17:19 | smogunov |
examples/example12/README
1.2 examples/example12/run_example 1.3 examples/example12/reference/AlwireAl.cond.out 1.1 examples/example12/reference/AlwireH.cond.out 1.3 examples/example12/reference/AlwireH.scf.out 1.5 examples/example12/reference/al.cond.out 1.3 examples/example12/reference/al.scf.out 1.5 examples/example12/reference/alwire.cond.out 1.3 examples/example12/reference/alwire.scf.out 1.5 examples/example12/reference/alwire1.scf.out 1.1 examples/example12/reference/bands.al.co 1.3 examples/example12/reference/bands.al.im 1.3 examples/example12/reference/bands.al.re 1.2 examples/example12/reference/bands.alwire.co 1.2 examples/example12/reference/bands.alwire.im 1.3 examples/example12/reference/bands.alwire.re 1.3 examples/example12/reference/bands.ni_down.co 1.2 examples/example12/reference/bands.ni_down.im 1.3 examples/example12/reference/bands.ni_down.re 1.2 examples/example12/reference/ni.cond.out 1.3 examples/example12/reference/ni.scf.out 1.5 examples/example12/reference/trans.alwireh 1.2 | Modified examples for PWCOND (A. Smogunov) |
17:10 | smogunov |
PWCOND/Makefile
1.49 PWCOND/allocate_cond.f90 1.8 PWCOND/allocate_cond_2.f90 1.5 PWCOND/compbs.f90 1.6 PWCOND/compbs_2.f90 1.6 PWCOND/cond_out.f90 1.1 PWCOND/condcom.f90 1.6 PWCOND/do_cond.f90 1.12 PWCOND/form_zk.f90 1.3 PWCOND/four.f90 1.10 PWCOND/free_mem.f90 1.4 PWCOND/gep_gep.f90 1.4 PWCOND/gep_x.f90 1.5 PWCOND/init_cond.f90 1.7 PWCOND/init_gper.f90 1.4 PWCOND/init_orbitals.f90 1.1 PWCOND/jbloch.f90 1.6 PWCOND/kbloch.f90 1.5 PWCOND/local.f90 1.8 PWCOND/local_set.f90 1.2 PWCOND/poten.f90 1.7 PWCOND/rotproc.f90 1.7 PWCOND/save_cond.f90 1.1 PWCOND/scatter_back.f90 1.4 PWCOND/scatter_forw.f90 1.5 PWCOND/slabcpu.f90 1.3 PWCOND/summary_tran.f90 1.5 PWCOND/transmit.f90 1.6 | Modified the transmission code PWCOND so that now it works with the separate files describing the leads and the scattering region (more accurate description of the complex bands of the leads) as well as with the unique file containing the scattering region + the leads. Added an option allowing to save on a text file (machine independent) the data needed for PWCOND run. |
16:55 | cavazzon |
CPV/Makefile
1.42 | -small fix |
16:24 | cavazzon |
CPV/Makefile
1.41 CPV/cp_version.f90 1.1 CPV/environment.f90 1.6 CPV/fft.f90 1.5 CPV/fftdrv.f90 1.4 CPV/print_out.f90 1.5 CPV/spharmonic.f90 1.2 CPV/version.f90 1.3 Modules/fft_base.f90 1.22 Modules/iotk_base.f90 1.5 Modules/iotk_external.f90 1.5 Modules/iotk_interface.f90 1.2 Modules/iotk_module.f90 1.6 Modules/iotk_multitype_character.f90 1.2 Modules/iotk_multitype_complex.f90 1.2 Modules/iotk_multitype_integer.f90 1.2 Modules/iotk_multitype_logical.f90 1.2 Modules/iotk_multitype_real.f90 1.2 PP/pw_export.f90 1.6 include/iotk_config.h 1.8 | - lighter and more robust iotk modules - new pw_export |
15:43 | giannozz |
atomic/ld1_readin.f90
1.14 atomic/write_resultsps.f90 1.3 | zval no longer needed in output for PP generation |
15:40 | smogunov |
Modules/io_files.f90
1.17 | Added some input/ouput files used by PWCOND |
14:30 | giannozz |
atomic_doc/INPUT_LD1
1.9 atomic_doc/all-electron/AAREADME 1.2 atomic_doc/pseudo-test/al.in 1.2 atomic_doc/pseudo-test/as.in 1.2 atomic_doc/pseudo-test/ga.in 1.2 atomic_doc/pseudo-test/ni.in 1.2 atomic_doc/pseudo-test/o.in 1.2 atomic_doc/pseudo-test/rh.in 1.2 atomic_doc/pseudo-test/s.in 1.2 atomic_doc/pseudo-test/test.job 1.3 atomic/ld1_readin.f90 1.13 atomic/ld1_writeout.f90 1.6 atomic/read_newpseudo.f90 1.3 atomic/write_upf.f90 1.4 | More PP copde cleanup - almost all functionalities restored |
09:17 | giannozz |
CPV/para.f90
1.34 | format x is nonstandard, use 1x |
2005-01-27 | |||
18:45 | giannozz |
atomic/ld1_readin.f90
1.12 atomic_doc/INPUT_LD1 1.8 | Atomic cleanup again - one obvious bug fixed |
18:15 | giannozz |
atomic/ld1_readin.f90
1.11 atomic/run_test.f90 1.3 atomic/write_pseudo.f90 1.3 atomic/write_results.f90 1.5 atomic_doc/INPUT_LD1 1.7 atomic_doc/pseudo-gen/al.in 1.2 atomic_doc/pseudo-gen/as.in 1.2 atomic_doc/pseudo-gen/o.in 1.2 atomic_doc/pseudo-gen/pt.in 1.3 atomic_doc/pseudo-gen/si_nc.in 1.2 atomic_doc/pseudo-gen/si_nc_paw.in 1.2 | Cleanup of the atomic/pseudopotential code and of its input - not yet finished |
10:35 | degironc |
Doc/BUGS
1.18 pwtools/rigid.f90 1.10 | When imposing hermiticity in matdyn.x and dynmat.x codes in pwtools routine dyndiag was actually computing the complex conjugate of the dynamical matrix. Eigenvectors were therefore wrong, while eigenvalues were fine. Found by Nicolas Mounet |
2005-01-26 | |||
18:15 | giannozz |
PP/dos.f90
1.23 PP/projwfc.f90 1.35 | Error in documentation for Fermi smearing fixed: -99, not 99 |
17:00 | giannozz |
PW/update_pot.f90
1.28 | SP4 doesn't like space between ELSE and WHERE |
16:32 | ballabio |
configure
1.82 configure.ac 1.66 install/configure 1.82 install/configure.ac 1.66 | another bug fix with libraries [Gerardo] |
14:34 | ballabio |
configure
1.81 configure.ac 1.65 install/configure 1.81 install/configure.ac 1.65 | configure always assumes to be cross-compiling [Gerardo] |
11:24 | ballabio |
configure
1.80 configure.ac 1.64 install/configure 1.80 install/configure.ac 1.64 | fixed detection of mass libraries [Gerardo] |
10:15 | cavazzon |
CPV/brillouin.f90
1.2 CPV/cg.f90 1.2 CPV/cg_sub.f90 1.3 CPV/cpr.f90 1.67 CPV/efield.f90 1.2 CPV/emptystates.f90 1.3 CPV/exch_corr.f90 1.5 CPV/input.f90 1.50 CPV/ksstates.f90 1.4 CPV/main.f90 1.6 CPV/path_routines.f90 1.5 CPV/periodic.f90 1.2 CPV/potentials.f90 1.6 CPV/pseudopot.f90 1.4 CPV/runcp.f90 1.5 CPV/smcp.f90 1.20 Modules/cell_base.f90 1.22 Modules/read_cards.f90 1.31 PP/xctest.f90 1.2 flib/more_functionals.f90 1.4 | - more CP90/FPMD merging - fix in the FPMD xc functionals wrapper |
2005-01-25 | |||
13:53 | dalcorso |
Doc/INPUT_NC
1.2 Doc/INPUT_PW 1.16 | Merging of the documentation. The variables for noncollinear calculations are now described in INPUT_PW. |
2005-01-21 | |||
15:57 | sbraccia |
PW/update_pot.f90
1.27 | Fixed a bug in the charge extrapolation: the presence of old charge density files was checked by all processors. Now only ionode checks and broadcasts the result. C.S. |
15:06 | giannozz |
PW/input.f90
1.107 PW/pwcom.f90 1.77 PW/vcsmd.f90 1.22 PW/vcsubs.f90 1.10 | ttol => tolp |
2005-01-19 | |||
14:33 | giannozz |
examples/example04/run_example
1.3 | potential_extrapolation => {wfc,pot}_extrapolation |
2005-01-17 | |||
18:34 | giannozz |
Doc/CREDITS
1.8 Doc/INPUT_PW 1.15 GUI/PWgui/modules/pw/pw-help.tcl 1.7 GUI/PWgui/modules/pw/pw.tcl 1.7 | ttol => tolp : update documentation and GUI |
18:33 | giannozz |
CPV/cplib.f90
1.79 CPV/fft.f90 1.4 CPV/fftdrv.f90 1.3 CPV/init.f90 1.3 CPV/ions.f90 1.3 CPV/ksstates.f90 1.3 CPV/main.f90 1.5 CPV/ortho.f90 1.4 CPV/potentials.f90 1.5 CPV/print_out.f90 1.4 CPV/pseudo_base.f90 1.2 CPV/runcg.f90 1.3 CPV/runcg_ion.f90 1.2 CPV/runcp.f90 1.4 CPV/rundiis.f90 1.2 CPV/runsd.f90 1.2 CPV/stress.f90 1.4 | At least some versions of the pgi compiler don't like the "external" definition with "::" as in "EXTERNAL :: cclock" |
11:50 | kokalj |
GUI/PWgui/ChangeLog
1.10 GUI/PWgui/VERSION 1.6 | [no log message] |
11:47 | kokalj |
GUI/PWgui/examples/pw/al.scf.in
1.2 | [no log message] |
11:47 | kokalj |
GUI/PWgui/src/run.itcl
1.2 | fixing regsub syntax bug |
11:46 | kokalj |
GUI/PWgui/modules/projwfc/projwfc.tcl
1.3 GUI/PWgui/modules/projwfc/projwfc-help.tcl 1.2 | module updated to new projwfc.x syntax |
2005-01-16 | |||
20:36 | cavazzon |
include/iotk_config.h
1.7 | - iotk types for sgi ALTIX ( __LINUX64 __INTEL ) |
15:25 | cavazzon |
include/iotk_config.h
1.6 | - a more conservative type definition for iotk subroutine, ok for: G95, ifort, pgi |
2005-01-15 | |||
20:46 | giannozz |
README
1.20 README.configure 1.6 README.cvs 1.6 README.install 1.14 README.install_old 1.5 Doc/CREDITS 1.7 Doc/README 1.5 Doc/manual.tex 1.41 | ESPRESSO => Quantum-ESPRESSO |
20:07 | cavazzon |
CPV/cp_fpmd.f90
1.4 CPV/exch_corr.f90 1.4 CPV/fft.f90 1.3 CPV/input.f90 1.49 CPV/potentials.f90 1.4 CPV/smcp.f90 1.19 Modules/control_flags.f90 1.33 flib/more_functionals.f90 1.3 | - workarounds for xlf compiler |
11:05 | cavazzon |
Makefile
1.89 | - fixed a bug in make clean ( a "\" was missed ) |
10:58 | cavazzon |
Modules/iotk_base.f90
1.4 Modules/iotk_external.f90 1.4 Modules/iotk_module.f90 1.5 | - lighter iotk library |
10:53 | cavazzon |
CPV/Makefile
1.40 CPV/bmesh.f90 1.2 CPV/cg_sub.f90 1.2 CPV/chargedensity.f90 1.3 CPV/chargemix.f90 1.2 CPV/chi2.f90 1.2 CPV/cp_fpmd.f90 1.3 CPV/cplib.f90 1.78 CPV/cpr.f90 1.66 CPV/cprsub.f90 1.48 CPV/cptypes.f90 1.2 CPV/environment.f90 1.5 CPV/exch_corr.f90 1.3 CPV/fft.f90 1.2 CPV/fft_cp.f90 1.8 CPV/fftdrv.f90 1.2 CPV/forces.f90 1.2 CPV/fromscra.f90 1.4 CPV/gsmesh.f90 1.2 CPV/init.f90 1.2 CPV/input.f90 1.48 CPV/ions.f90 1.2 CPV/ksstates.f90 1.2 CPV/main.f90 1.4 CPV/mainvar.f90 1.2 CPV/modules.f90 1.35 CPV/noseion.f90 1.2 CPV/ortho.f90 1.3 CPV/para.f90 1.33 CPV/path_routines.f90 1.4 CPV/potentials.f90 1.3 CPV/print_out.f90 1.3 CPV/pseudopot.f90 1.3 CPV/read_pseudo.f90 1.19 CPV/restart.f90 1.44 CPV/restart_sub.f90 1.9 CPV/rsmesh.f90 1.2 CPV/runcg.f90 1.2 CPV/runcp.f90 1.3 CPV/smcp.f90 1.18 CPV/stress.f90 1.3 CPV/turbo.f90 1.2 CPV/vofrho2.f90 1.2 CPV/wannier.f90 1.8 CPV/wf.f90 1.12 Modules/Makefile 1.45 Modules/berry_phase.f90 1.3 Modules/cell_base.f90 1.21 Modules/control_flags.f90 1.32 Modules/electrons_base.f90 1.5 Modules/fft_types.f90 1.9 Modules/griddim.f90 1.5 Modules/ions_base.f90 1.16 Modules/iotk_base.f90 1.3 Modules/iotk_external.f90 1.3 Modules/iotk_interface.f90 1.1 Modules/iotk_module.f90 1.4 Modules/iotk_multitype.f90 1.1 Modules/iotk_multitype_character.f90 1.1 Modules/iotk_multitype_complex.f90 1.1 Modules/iotk_multitype_integer.f90 1.1 Modules/iotk_multitype_logical.f90 1.1 Modules/iotk_multitype_real.f90 1.1 Modules/printout_base.f90 1.3 Modules/recvec.f90 1.13 Modules/stick_base.f90 1.14 Modules/wave_base.f90 1.7 PP/Makefile 1.95 PP/pw_export.f90 1.5 flib/more_functionals.f90 1.2 include/f_defs.h 1.8 include/iotk_config.h 1.5 | - more CP90/FPMD merging: fft high level driver, iosys, exchange-correlation - some subroutine shortened and simplyfied to make compilation easy |
2005-01-14 | |||
13:03 | kokalj |
GUI/PWgui/THANKS
1.3 | [no log message] |
12:12 | ballabio |
configure
1.79 configure.ac 1.63 install/configure 1.79 install/configure.ac 1.63 | fix for problem on a Sun [Gerardo] |
11:32 | ballabio |
Makefile
1.88 configure 1.78 configure.ac 1.62 install/configure 1.78 install/configure.ac 1.62 | fixed problem when $(MAKE) wasn't defined [Gerardo] |
2005-01-12 | |||
14:19 | giannozz |
Doc/BUGS
1.17 Doc/INPUT_Gamma 1.2 Gamma/cg_readin.f90 1.25 Gamma/cgcom.f90 1.10 Gamma/phcg.f90 1.5 | Raman with finite differences should work again |
2005-01-11 | |||
09:15 | degironc |
PH/allocate_phq.f90
1.14 PH/newdq.f90 1.13 PH/phcom.f90 1.17 | bug fix in phonon code. Array int3 (used in US case) was incorrectly dimensioned as int3(...,3,...) instead of int3(...,max_irr_dim,...). This generated incorrect results in an US phonon calculation when irreducible reresentations with dimension larger than 3 (currently max_irr_dim is 4) were found. |
2005-01-10 | |||
18:18 | giannozz |
README.cvs
1.5 README.install 1.13 README.install_old 1.4 Doc/INPUT_PW 1.14 Doc/manual.tex 1.40 | Minor corrections iand updates to the documentation |
18:17 | sbraccia |
examples/example03/README
1.2 | Fixed a small error in the README (highlighted by G.Fratesi). C.S. |
06:56 | sbraccia |
Doc/INPUT_PW
1.13 Gamma/phcg.f90 1.4 Modules/control_flags.f90 1.31 Modules/input_parameters.f90 1.52 Modules/read_namelists.f90 1.58 PW/close_files.f90 1.6 PW/compute_scf.f90 1.26 PW/hinit1.f90 1.8 PW/input.f90 1.106 PW/move_ions.f90 1.39 PW/openfil.f90 1.18 PW/update_pot.f90 1.26 Doc/INPUT_FPMD 1.3 examples/example03/run_example 1.4 examples/example17/run_example 1.5 | Order in wavefunctions extrapolation made independent from the order in potential extrapolation. The input keyword "potential_extrapolation" has been substituted by two separate keywords "pot_extrapolation" and "wfc_extrapolation". Default values are still 'atomic' for the former and 'none' for the latter. Documentation updated. C.S. |
2005-01-07 | |||
16:30 | sbraccia |
PW/move_ions.f90
1.38 | Added a check to avoid division by zero. C.S. |
16:26 | sbraccia |
PW/dynamics.f90
1.31 | Some improvements in the Velocity rescaling. C.S. |
16:03 | sbraccia |
Makefile
1.87 | Make veryclean corrected. C.S. |
14:03 | giannozz |
CPV/cglib.f90
1.2 | Variable "n" was accessed by two different modules |
13:12 | giannozz |
PW/cft_3.f90
1.26 PW/para.f90 1.18 | Oops, nprocp => nproc_pool ... |
12:57 | giannozz |
CPV/ortho.f90
1.2 D3/Makefile 1.77 Doc/README 1.4 Gamma/Makefile 1.84 Modules/fft_base.f90 1.21 Modules/fft_scalar.f90 1.27 Modules/mp.f90 1.10 Modules/mp_buffers.f90 1.6 Modules/mp_wave.f90 1.7 Modules/parallel_include.f90 1.2 Modules/ptoolkit.f90 1.10 PH/Makefile 1.82 PH/symdynph_gq.f90 1.6 PP/Makefile 1.94 PW/Makefile 1.82 PW/cft_3.f90 1.25 PW/cft_sgi.f90 1.9 PW/dqvan2.f90 1.12 PW/init_paw_1.f90 1.10 PW/io_pot.f90 1.12 PW/para.f90 1.17 PW/potinit.f90 1.22 PWCOND/Makefile 1.48 install/Make.altix 1.3 | Added optimized support for ALTIX machines - contributed by Martin Hilgeman |
08:52 | giannozz |
PW/mix_rho.f90
1.33 | removed the need for "reshape" operations (they give trouble with ifort 8.1 and are anyway useless and confusing) |
2005-01-05 | |||
17:42 | dalcorso |
PP/bands.f90
1.25 PP/cgracsc.f90 1.6 | Bands.f90 generalized. Now it can deal with also with the LSDA, the noncolinear and the spin-orbit case. |
17:23 | giannozz |
README
1.19 README.install 1.12 README.install_old 1.3 TODO 1.53 configure 1.77 configure.ac 1.61 configure.old 1.7 makedeps.sh 1.14 release.sh 1.9 install/configure 1.77 install/configure.ac 1.61 install/makedeps.sh 1.14 | All mentions of obsolete directory PWNC/ removed |
17:22 | dalcorso |
Doc/manual.tex
1.39 examples/README 1.9 examples/example13/run_example 1.4 examples/example22/README 1.3 examples/example22/run_example 1.4 | Merging of PW and PWNC. Update of the documentation. |
16:43 | dalcorso |
PW/becmod.f90
1.6 PW/c_bands.f90 1.37 PW/compute_rho.f90 1.1 PW/electrons.f90 1.57 PW/force_cc.f90 1.12 PW/force_us.f90 1.16 PW/g_psi_mod.f90 1.6 PW/noncol.f90 1.8 PW/openfil.f90 1.17 PW/orthoatwfc.f90 1.16 PW/potinit.f90 1.21 PW/pwcom.f90 1.76 PW/restart_in_ions.f90 1.12 PW/sum_band.f90 1.33 PW/update_pot.f90 1.25 PW/wfcinit.f90 1.25 | Merging of PWNC and PW. Step II. These routines have been merged. |
16:34 | giannozz |
atomic_doc/INPUT_LD1
1.6 atomic_doc/README 1.5 | Minor documentation update |
16:33 | giannozz |
atomic/ld1_writeout.f90
1.5 atomic/write_upf.f90 1.3 | UPF output for single-projector MT PP should work now dftname => dft_name (conflict with dftname in flib/more_functionals.f90) |
16:26 | dalcorso |
Makefile
1.86 D3/Makefile 1.76 Gamma/Makefile 1.83 PH/Makefile 1.81 PP/Makefile 1.93 PP/ccalbec_nc.f90 1.2 PW/Makefile 1.81 PW/add_vuspsi_nc.f90 1.1 PW/atomic_wfc_nc.f90 1.1 PW/ccalbec_nc.f90 1.1 PW/ccgdiagg_nc.f90 1.1 PW/cdiisg_nc.f90 1.1 PW/cegterg_nc.f90 1.1 PW/cgramg1_nc.f90 1.1 PW/cinitcgg_nc.f90 1.1 PW/g_psi_nc.f90 1.1 PW/get_locals.f90 1.1 PW/gradcorr_nc.f90 1.1 PW/h_1psi_nc.f90 1.1 PW/h_psi_nc.f90 1.1 PW/mix_rho_nc.f90 1.1 PW/psymrho_mag.f90 1.1 PW/report_mag.f90 1.1 PW/rotate_wfc_nc.f90 1.1 PW/s_psi_nc.f90 1.1 PW/symrho_mag.f90 1.1 PW/usnldiag_nc.f90 1.1 PW/v_of_rho_nc.f90 1.1 PW/vhpsi_nc.f90 1.1 PWCOND/Makefile 1.47 | Merging of PWNC and PW. pw.x should now work for collinear, noncolinear and spin-orbit cases. pwnc.x is no more needed and the directory PWNC and all its files will be removed. Step one: added to PW the noncolinear routines that have not been merged, changes on all the Makefiles. |
15:22 | dalcorso |
D3/d3_readin.f90
1.14 Gamma/cg_readin.f90 1.24 PH/phq_readin.f90 1.32 | The noncolinear version is not working in these programs. Added a call errore in these cases. |
14:11 | dalcorso |
PW/electrons.f90
1.56 PW/make_pointlists.f90 1.6 PWCOND/local.f90 1.7 | electrons.f90 : charge_new is not checked with potential mixing. make_pointlists.f90 : small change local.f90 : Bug fix. PWCOND was not working in parallel machines with the recently introduced variables me_pool and root_pool. (contributed by A. Smogunov) |
2004-12-31 | |||
14:19 | cavazzon |
CPV/mainvar.f90
1.1 | - addition of a new file (forgotten in previous commit) |
11:14 | cavazzon |
CPV/Makefile
1.39 CPV/cplib.f90 1.77 CPV/cpr.f90 1.65 CPV/cprsub.f90 1.47 CPV/exch_corr.f90 1.2 CPV/gga.f90 1.2 CPV/input.f90 1.47 CPV/lda.f90 1.2 CPV/lsd.f90 1.2 CPV/main.f90 1.3 CPV/potentials.f90 1.2 CPV/problem_size.f90 1.2 CPV/restart_sub.f90 1.8 CPV/smcp.f90 1.17 CPV/stress.f90 1.2 D3/Makefile 1.75 Gamma/Makefile 1.82 Modules/cell_base.f90 1.20 PH/Makefile 1.80 PP/Makefile 1.92 PP/xctest.f90 1.1 PW/Makefile 1.80 PW/functionals.f90 1.7 PW/lsda_functionals.f90 1.9 PWCOND/Makefile 1.46 atomic/Makefile 1.14 flib/Makefile 1.35 flib/functionals.f90 1.1 flib/lsda_functionals.f90 1.1 flib/more_functionals.f90 1.1 | - common xc and gga functionals subroutines for all code PW/CP/FPMD - Few more functionals has been added to file more_functionals.f90 since in PW BLYP/LSDA were not implemented . In the same file, temporary, are stored old CP90 subroutines for testing purpose ( in CP functionals were vectorized!! ). The small program PP/xctest.f90 can be used to make a comparative test between new and old routines, in case someone suspect a problem there. - buon anno! |
2004-12-22 | |||
18:34 | giannozz |
TODO
1.52 | ifort 8.1 doesn't like large automatic arrays Several of them replaced by allocatable arrays in Raman |
16:07 | giannozz |
PW/bp_c_phase.f90
1.31 PW/move_ions.f90 1.37 | - Berry Phase: ifort 8.1 doesn't like large automatic arrays Allocate exoplicitly array ln (which should be integer anyway) - move_ions: fix for variable cell (istep must be broadcast) plus other changes by Dario and Carlo S. |
2004-12-21 | |||
18:20 | sbraccia |
include/f_defs.h
1.7 | The case LAM && LINUX64 must also be considered. C.S. |
18:00 | giannozz |
include/f_defs.h
1.6 | MPI_REAL8 was redefined in all cases on Linux. It should be redefined only if __LAM is defined. |
17:54 | ballabio |
configure
1.76 configure.ac 1.60 make.sys.in 1.14 install/configure 1.76 install/configure.ac 1.60 install/make.sys.in 1.14 | fixed conflict with make flags [Gerardo] |
17:14 | sbraccia |
PW/mix_rho.f90
1.32 | Fixed a problem in modules use. C.S. |
16:55 | ballabio |
Makefile
1.85 | [no log message] |
16:54 | ballabio |
Makefile
1.84 | toplevel Makefile must include make.sys otherwise $(MAKE) may not be defined [Gerardo] |
15:48 | cavazzon |
CPV/Makefile
1.38 CPV/berryion.f90 1.1 CPV/bforceion.f90 1.1 CPV/cg.f90 1.1 CPV/cg_sub.f90 1.1 CPV/cglib.f90 1.1 CPV/cp_fpmd.f90 1.2 CPV/cp_restart.f90 1.3 CPV/cplib.f90 1.76 CPV/cpr.f90 1.64 CPV/cprsub.f90 1.46 CPV/dforceb.f90 1.1 CPV/dipol_matrix.f90 1.1 CPV/efermi.f90 1.1 CPV/efield.f90 1.1 CPV/eigs0.f90 1.1 CPV/eigsp.f90 1.1 CPV/electrons.f90 1.2 CPV/ensemble_dft.f90 1.1 CPV/fromscra.f90 1.3 CPV/gtable.f90 1.1 CPV/input.f90 1.46 CPV/para.f90 1.32 CPV/print_out.f90 1.2 CPV/qmatrixd.f90 1.1 CPV/qqberry.f90 1.1 CPV/restart.f90 1.43 CPV/restart_sub.f90 1.7 CPV/runcp.f90 1.2 CPV/smcp.f90 1.16 CPV/smd.f90 1.10 CPV/vofrho2.f90 1.1 CPV/wannier.f90 1.7 CPV/wave.f90 1.2 CPV/ylmr.f90 1.1 Modules/control_flags.f90 1.30 Modules/electrons_base.f90 1.4 Modules/energies.f90 1.9 Modules/input_parameters.f90 1.51 Modules/read_namelists.f90 1.57 | - added ensemble dft - added ensemble dft / conjugate gradient / electric field from Paolo Umari / Marzari code - NOT YET TESTED!! |
15:47 | ballabio |
configure
1.75 install/configure 1.75 configure.ac 1.59 make.sys.in 1.13 install/configure.ac 1.59 install/make.sys.in 1.13 | Sun compiler wants -M instead of -I to look for modules [Gerardo] |
15:46 | sbraccia |
Modules/path_opt_routines.f90
1.5 Modules/path_variables.f90 1.8 | forgotten in the previous commit C.S. |
15:29 | sbraccia |
Modules/path_base.f90
1.20 Modules/path_io_routines.f90 1.16 pwtools/path_int.f90 1.12 | Implemented a new and cleaner way of rescaling the elastic constants. Some bugs affecting the I/O of the restart file fixed. Added a check on the existence of such file. Path interpolator facility updated (now it should work with all the versions of restart files). C.S. |
15:28 | sbraccia |
PW/compute_scf.f90
1.25 | Fixed a bug in the potential-extrapolation occurring in the case of path-optimizations (neb and smd). Some cleanup. |
15:28 | sbraccia |
Modules/parser.f90
1.14 PW/electrons.f90 1.55 PW/mix_rho.f90 1.31 PW/potinit.f90 1.20 PW/rho2zeta.f90 1.6 PW/update_pot.f90 1.24 | Mixing scheme modified in order to conserve the total charge. The charge is renormalized at nelec after it has been generated from atomic densities. It is also renormalized to nelec after the extrapolation procedure. Added a further check in electrons. rho2zeta modified so that the forward and backward procedure are exactly one the opposite of the other. Fixed a bug in update_pot : the wavefinctions were not extrapolated in parallel runs. Global cleanup of these routines: level 1 blas removed. C.S. |
15:25 | sbraccia |
PW/c_bands.f90
1.36 | istep was used instead of iter to set the diagonalization thresholds. C.S. |
2004-12-20 | |||
17:11 | ballabio |
PW/cft_3.f90
1.24 | fixed problem when both __FFTW and __SUN are defined [Gerardo] |
10:04 | giannozz |
TODO
1.51 CPV/Makefile 1.37 PW/divide_et_impera.f90 1.11 PW/move_ions.f90 1.36 PW/summary.f90 1.27 flib/error.f90 1.12 | Misc minor fixes from Axel Kohlmeyer |
2004-12-17 | |||
16:57 | ballabio |
README.cvs
1.4 | Corrected instructions: after a "cvs update", it is usually enough to run "makedeps.sh". To rerun "configure" is only seldom needed. [Gerardo] |
16:16 | degironc |
PW/move_ions.f90
1.35 | at_old, omega_old, and omega from celldm and cell_base modules were not accessed |
15:43 | giannozz |
PW/move_ions.f90
1.34 PW/scale_h.f90 1.10 Doc/BUGS 1.16 | Very serious bug in variable-cell dynamics and optimization: some variables were not broadcast, parallel case not working |
2004-12-16 | |||
16:58 | giannozz |
Doc/BUGS
1.15 PW/input.f90 1.105 | Berry phase calculation in parallel should have been disabled (but actually it wasn't, due to a bad check) |
2004-12-15 | |||
11:30 | degironc |
PP/local_dos.f90
1.22 | 15 Dec 2004 some cleanup in the checks on iflag, lsign, kpoints etc. |
2004-12-14 | |||
16:18 | giannozz |
TODO
1.50 Doc/BUGS 1.14 Doc/ChangeLog 1.53 PW/restart.f90 1.47 | Small bug in readfile_config when restarting without a "*.save" file (courtesy of Fernando Reboredo) |
14:08 | cazzato |
configure
1.74 configure.ac 1.58 install/configure 1.74 install/configure.ac 1.58 | Added path for mkl 7.2 |
08:43 | sbraccia |
PW/c_bands.f90
1.35 PW/electrons.f90 1.54 PW/wfcinit.f90 1.24 | At the first scf iteration band occupations are no longer set in wfcinit and ethr does not depend any longer on the band occupation. Fixed a bug occurring in the potential mixing (parallel case only). C.S. |
2004-12-13 | |||
16:21 | ballabio |
Modules/iotk_base.f90
1.2 | fix for g95 problem [Gerardo] |
14:28 | ballabio |
atomic/read_pseudo_module.f90
1.3 | symbol declared twice, fixed [Gerardo] |
13:11 | degironc |
Doc/ChangeLog
1.52 flib/sph_bes.f90 1.7 | 13 Dec 2004 sph_bes.f90 in flib was incorrect for some high value of l (SdG) |
2004-12-10 | |||
15:33 | giannozz |
atomic/all_electron.f90
1.4 atomic/ascheq.f90 1.3 atomic/ascheqlocps.f90 1.3 atomic/ascheqps.f90 1.2 atomic/cfdsol.f90 1.2 atomic/charge.f90 1.2 atomic/chargeps.f90 1.2 atomic/compute_chi.f90 1.4 atomic/compute_det.f90 1.3 atomic/compute_phi.f90 1.6 atomic/compute_phipot.f90 1.3 atomic/compute_phius.f90 1.4 atomic/compute_solution.f90 1.2 atomic/constants.f90 1.2 atomic/descreening.f90 1.3 atomic/dir_outward.f90 1.2 atomic/dirsol.f90 1.2 atomic/dmixp.f90 1.3 atomic/do_mesh.f90 1.2 atomic/elsd.f90 1.2 atomic/elsdps.f90 1.3 atomic/esic.f90 1.2 atomic/exc_t.f90 1.2 atomic/find_qi.f90 1.4 atomic/gener_pseudo.f90 1.6 atomic/hartree.f90 1.2 atomic/int_0_inf_dr.f90 1.2 atomic/integrate_inward.f90 1.2 atomic/integrate_outward.f90 1.2 atomic/intref.f90 1.3 atomic/ld1_readin.f90 1.10 atomic/ld1_setup.f90 1.3 atomic/ld1_writeout.f90 1.4 atomic/lderiv.f90 1.5 atomic/lderivps.f90 1.5 atomic/lschps.f90 1.3 atomic/new_potential.f90 1.2 atomic/newd_at.f90 1.2 atomic/nodenum.f90 1.2 atomic/normalize.f90 1.2 atomic/pseudovloc.f90 1.3 atomic/read_newpseudo.f90 1.2 atomic/read_pseudo.f90 1.3 atomic/read_pseudo_module.f90 1.2 atomic/read_pseudoupf.f90 1.2 atomic/run_pseudo.f90 1.4 atomic/run_test.f90 1.2 atomic/scf.f90 1.3 atomic/seriebes.f90 1.2 atomic/series.f90 1.2 atomic/set_rho_core.f90 1.4 atomic/sic_correction.f90 1.2 atomic/start_potps.f90 1.2 atomic/starting_potential.f90 1.2 atomic/trou.f90 1.3 atomic/vext.f90 1.2 atomic/vpack.f90 1.2 atomic/vxc_t.f90 1.2 atomic/vxcgc.f90 1.2 atomic/write_paw_recon.f90 1.2 atomic/write_pseudo.f90 1.2 atomic/write_results.f90 1.4 atomic/write_resultsps.f90 1.2 atomic/write_upf.f90 1.2 | Cleanup of the atomic code by Pascal Thibaudeau - mostly cosmetic but some calls to lapack could lead to problems for some compilers |
15:20 | cazzato |
CPV/restart.f90
1.42 D3/Makefile 1.74 D3/d3_readin.f90 1.13 D3/d3_setup.f90 1.13 D3/d3toten.f90 1.14 D3/set_d3irr.f90 1.7 D3/stop_d3.f90 1.9 Doc/INPUT_CHDENS 1.4 Doc/INPUT_PH 1.4 Gamma/Makefile 1.81 Modules/control_flags.f90 1.29 Modules/io_base.f90 1.28 PH/Makefile 1.79 PH/dynmat0.f90 1.8 PH/dynmatrix.f90 1.14 PH/phonon.f90 1.28 PH/phq_readin.f90 1.31 PH/phq_recover.f90 1.11 PH/phq_setup.f90 1.18 PH/star_q.f90 1.11 PH/stop_ph.f90 1.14 PP/Makefile 1.91 PW/Makefile 1.79 PW/electrons.f90 1.53 PW/hinit1.f90 1.7 PW/init_run.f90 1.15 PW/input.f90 1.104 PW/ions.f90 1.6 PW/move_ions.f90 1.33 PW/pwscf.f90 1.30 PW/restart.f90 1.46 PW/setup.f90 1.53 PW/sgama.f90 1.8 PW/smallg_q.f90 1.8 PW/stop_pw.f90 1.19 PW/summary.f90 1.26 PWCOND/Makefile 1.45 examples/example02/README 1.3 | iswitch flag removed; appropriate flags (as lscf, lmd, lphonon, etc.) should be used in particular (modenum.ne.0) stands for iswitch = -4 now: is it OK? unused show_memory routine also removed documentation updated |
14:03 | giannozz |
CPV/version.f90
1.2 | cp_version defined twice |
12:12 | degironc |
CPV/make.depend
1.9 D3/make.depend 1.7 Gamma/make.depend 1.7 Modules/make.depend 1.6 PH/make.depend 1.7 PP/make.depend 1.4 PW/make.depend 1.7 PWCOND/make.depend 1.7 atomic/make.depend 1.7 flib/make.depend 1.4 pwtools/make.depend 1.3 upftools/make.depend 1.2 | make.depend files are gererated by configure and are therefore always seen as Modified by CVS. I think they should not be part of the CVS tree (SdG). |
08:58 | degironc |
Modules/iotk_external.f90
1.2 | some compilers (including my old ifc 7.0) don't like lines exceeding 132 characters |
2004-12-09 | |||
07:31 | sbraccia |
Doc/INPUT_PW
1.12 Modules/read_namelists.f90 1.56 | Default value for dt (MD time step) set to 20 a.u. Documentation updated. C.S. |
07:20 | sbraccia |
PW/init_ns.f90
1.9 PW/set_hubbard_l.f90 1.5 | Fixed a bug in LDA+U (ns was not always initialized in the correct way). Some cleanup. C.S. |
2004-12-07 | |||
08:25 | giannozz |
PP/stop_pp.f90
1.9 | iuwfc => iunwfc |
08:24 | giannozz |
configure
1.73 configure.ac 1.57 install/configure 1.73 install/configure.ac 1.57 | No need to scare people with unnecessary WARNING |
2004-12-02 | |||
15:53 | degironc |
PW/dndepsilon.f90
1.18 | the same bug present in force_hub was also present in stres_hub calculation |
2004-12-01 | |||
16:52 | giannozz |
cvs2cl.pl
1.1 Doc/ChangeLog 1.51 | Added "cvs2cl.pl" script as suggested by Axel to produce a detailed ChangeLog from CVS commit message (like this one) |
15:14 | ballabio |
examples/README
1.8 examples/example26/README 1.1 examples/example26/run_example 1.1 examples/example26/reference/smd1.out 1.1 examples/example26/reference/smd2.out 1.1 examples/example26/reference/smd3.out 1.1 examples/example26/reference/smd4.out 1.1 examples/example26/reference/smd5.out 1.1 examples/example26/reference/smd6.out 1.1 examples/example26/reference/smd7.out 1.1 | Added new example (contributed by Yosuke Kanai) on using cp.x with the string method (SMD) to find minimum energy path (MEP). [Gerardo] |
14:05 | giannozz |
PW/para.f90
1.16 | Define first array bounds, then the array (some compilers may complain) |
14:04 | giannozz |
Doc/BUGS
1.13 Doc/manual.tex 1.38 | Documentation update |
09:30 | degironc |
Doc/ChangeLog
1.50 PW/dndtau_of_k.f90 1.2 PW/forces.f90 1.19 PW/set_hubbard_l.f90 1.4 PW/tabd.f90 1.10 | Hubbard forces where wrong for nspin.eq.1 (SdG) |
2004-11-29 | |||
09:55 | giannozz |
Doc/ChangeLog
1.49 Doc/manual.tex 1.37 | Documentation updated |
07:47 | sbraccia |
Doc/INPUT_PW
1.11 PW/input.f90 1.103 | Fixed a problem with variable cell dynamics. Doc updated and cleaned. C.S. |
2004-11-28 | |||
22:11 | cavazzon |
CPV/compute_scf.f90
1.9 CPV/cp_restart.f90 1.2 CPV/cprstart.f90 1.21 CPV/environment.f90 1.4 CPV/input.f90 1.45 CPV/read_pseudo.f90 1.18 CPV/start.f90 1.4 | - CP/FPMD merging and clean-up |
2004-11-26 | |||
19:22 | cavazzon |
CPV/Makefile
1.36 CPV/cplib.f90 1.75 CPV/cpr.f90 1.63 CPV/cprstart.f90 1.20 CPV/environment.f90 1.3 CPV/input.f90 1.44 CPV/make.depend 1.8 CPV/para.f90 1.31 CPV/pseudopot.f90 1.2 CPV/read_pseudo.f90 1.17 CPV/readpseudo.f90 1.2 CPV/restart.f90 1.41 CPV/restart_sub.f90 1.6 CPV/start.f90 1.3 Modules/control_flags.f90 1.28 | - more CP/FPMD merging |
16:50 | sbraccia |
Doc/ChangeLog
1.48 | [no log message] |
16:49 | sbraccia |
Doc/INPUT_PW
1.10 Modules/constants.f90 1.13 Modules/input_parameters.f90 1.50 Modules/read_namelists.f90 1.55 PW/constraints_module.f90 1.7 PW/dynamics.f90 1.30 PW/input.f90 1.102 PW/move_ions.f90 1.32 | Cleanup of the pwscf molecular dynamics stuff. Velocity rescaling fully implemented. Documentation updated. Unused variables and routines removed. C.S. |
10:12 | cavazzon |
CPV/Makefile
1.35 CPV/chargedensity.f90 1.2 CPV/cp_emass.f90 1.1 CPV/cp_fpmd.f90 1.1 CPV/cp_restart.f90 1.1 CPV/cpr.f90 1.62 CPV/cprstart.f90 1.19 CPV/cprsub.f90 1.45 CPV/emptystates.f90 1.2 CPV/environment.f90 1.2 CPV/fromscra.f90 1.2 CPV/input.f90 1.43 CPV/main.f90 1.2 CPV/main_loops.f90 1.1 CPV/make.depend 1.7 CPV/restart.f90 1.40 CPV/restart_fpmd.f90 1.2 CPV/restart_sub.f90 1.5 CPV/smcp.f90 1.15 CPV/smd.f90 1.9 CPV/start.f90 1.2 CPV/wannier.f90 1.6 Modules/Makefile 1.44 Modules/cp_emass.f90 1.2 Modules/cp_fpmd.f90 1.8 Modules/cp_restart.f90 1.6 Modules/make.depend 1.5 | - more CP/FPMD merging - CP/FPMD specific modules moved back from Modules to CPV |
2004-11-25 | |||
15:43 | cavazzon |
README
1.18 configure 1.72 configure.ac 1.56 configure.old 1.6 makedeps.sh 1.13 release.sh 1.8 CPV/Makefile 1.34 CPV/input.f90 1.42 Modules/cell_base.f90 1.19 install/configure 1.72 install/configure.ac 1.56 install/makedeps.sh 1.13 | - some more changes relative to FPMD files |
15:15 | giannozz |
Doc/ChangeLog
1.47 Doc/ChangeLog.cp 1.3 Doc/manual.tex 1.36 | documentation update |
14:51 | cavazzon |
Makefile
1.83 makedeps.sh 1.12 CPV/Makefile 1.33 CPV/adjef.f90 1.1 CPV/atoms_type.f90 1.1 CPV/band_type.f90 1.1 CPV/bessel.f90 1.1 CPV/blacs.f90 1.1 CPV/bmesh.f90 1.1 CPV/brillouin.f90 1.1 CPV/charge_types.f90 1.1 CPV/chargedensity.f90 1.1 CPV/chargemix.f90 1.1 CPV/chi2.f90 1.1 CPV/compute_scf.f90 1.8 CPV/cprstart.f90 1.18 CPV/cptypes.f90 1.1 CPV/cutoffs.f90 1.1 CPV/diis.f90 1.1 CPV/electrons.f90 1.1 CPV/emptystates.f90 1.1 CPV/enthropy.f90 1.1 CPV/environment.f90 1.1 CPV/exch_corr.f90 1.1 CPV/fft.f90 1.1 CPV/fftdrv.f90 1.1 CPV/fields_type.f90 1.1 CPV/fnl.f90 1.1 CPV/forceconv.f90 1.1 CPV/forces.f90 1.1 CPV/fpmdpp.f90 1.1 CPV/fromscra.f90 1.1 CPV/geninv.f90 1.1 CPV/gga.f90 1.1 CPV/greenf.f90 1.1 CPV/grid.f90 1.1 CPV/gsmesh.f90 1.1 CPV/guess.f90 1.1 CPV/indices.f90 1.1 CPV/init.f90 1.1 CPV/input.f90 1.41 CPV/interfaces.f90 1.1 CPV/interfaces_main.f90 1.1 CPV/ions.f90 1.1 CPV/ksstates.f90 1.1 CPV/lda.f90 1.1 CPV/lsd.f90 1.1 CPV/main.f90 1.1 CPV/make.depend 1.6 CPV/miller.f90 1.1 CPV/nl.f90 1.1 CPV/nl_base.f90 1.1 CPV/nlcc.f90 1.1 CPV/noseele.f90 1.1 CPV/noseion.f90 1.1 CPV/optical.f90 1.1 CPV/ortho.f90 1.1 CPV/ortho_base.f90 1.1 CPV/periodic.f90 1.1 CPV/phasefactor.f90 1.1 CPV/polarization.f90 1.1 CPV/potentials.f90 1.1 CPV/print_out.f90 1.1 CPV/problem_size.f90 1.1 CPV/pseudo_base.f90 1.1 CPV/pseudopot.f90 1.1 CPV/pseudotab_base.f90 1.1 CPV/readpseudo.f90 1.1 CPV/restart_fpmd.f90 1.1 CPV/rsmesh.f90 1.1 CPV/runcg.f90 1.1 CPV/runcg_ion.f90 1.1 CPV/runcp.f90 1.1 CPV/rundiis.f90 1.1 CPV/runsd.f90 1.1 CPV/scalapack.f90 1.1 CPV/spharmonic.f90 1.1 CPV/spline.f90 1.1 CPV/start.f90 1.1 CPV/stick.f90 1.1 CPV/stress.f90 1.1 CPV/turbo.f90 1.1 CPV/update.f90 1.1 CPV/util.f90 1.1 CPV/vanderwaals.f90 1.1 CPV/version.f90 1.1 CPV/wave.f90 1.1 CPV/wave_types.f90 1.1 CPV/waveinit.f90 1.1 D3/make.depend 1.6 install/makedeps.sh 1.12 Gamma/make.depend 1.6 Modules/control_flags.f90 1.27 Modules/cp_restart.f90 1.5 PH/make.depend 1.6 PW/make.depend 1.6 PWCOND/make.depend 1.6 atomic/make.depend 1.6 | - FPMD files added to CPV directory - FPMD directory is no more needed |
13:53 | ballabio |
README.install
1.11 Doc/manual.tex 1.35 | changed cross-compilation status from "unsupported" to "theoretically supported, but never tested" [Gerardo] |
11:33 | ballabio |
configure
1.71 configure.ac 1.55 install/configure 1.71 install/configure.ac 1.55 | workaround for problem with systems where you can't run interactively [Gerardo] |
2004-11-24 | |||
17:34 | ballabio |
configure
1.70 install/configure 1.70 configure.ac 1.54 make.sys.in 1.12 install/configure.ac 1.54 install/make.sys.in 1.12 | added F90FLAGS_NOOPT flag (asked by Carlo C.) [Gerardo] |
16:13 | cavazzon |
Makefile
1.82 CPV/make.depend 1.5 D3/make.depend 1.5 Gamma/make.depend 1.5 PH/make.depend 1.5 PW/make.depend 1.5 PWCOND/make.depend 1.5 atomic/make.depend 1.5 include/iotk_config.h 1.4 | - updated dependencies and Makefiles |
14:48 | cavazzon |
Modules/Makefile
1.43 Modules/iotk_base.f90 1.1 Modules/iotk_external.f90 1.1 Modules/iotk_module.f90 1.3 Modules/make.depend 1.4 PP/Makefile 1.90 PP/pw_export.f90 1.4 include/iotk_config.h 1.3 | - imported iotk version 3.1 - pw_export updated |
13:45 | sbraccia |
include/iotk_config.h
1.2 | Added definitions for lahey compiler. C.S. |
13:45 | sbraccia |
Modules/bfgs_module.f90
1.38 | Fixed a bug in the convergence check (highlighted by Nicola Bonini). C.S. |
13:40 | sbraccia |
PW/bp_calc_btq.f90
1.13 | Fixed a bug in the way the bessel functions were called. Now example10 works again. C.S. |
12:01 | cavazzon |
CPV/input.f90
1.40 flib/sph_bes.f90 1.6 | - sph_bes.f90 fix for parallel compilation - input.f90 workaround for xlf internal compiler error |
10:56 | cavazzon |
CPV/cpr.f90
1.61 CPV/cprsub.f90 1.44 CPV/make.depend 1.4 CPV/restart.f90 1.39 CPV/smcp.f90 1.14 CPV/smd.f90 1.8 CPV/wannier.f90 1.5 D3/make.depend 1.4 Doc/ChangeLog.cp 1.2 Gamma/make.depend 1.4 Modules/cp_restart.f90 1.4 PH/make.depend 1.4 PW/make.depend 1.4 PWCOND/make.depend 1.4 atomic/make.depend 1.4 | - cpmplete experimental common CP/FPMD XML-like restart . CP and FPMD are now linked to a common XML-like restart subroutine (see Module/cp_restart.f90 ). |
2004-11-23 | |||
13:23 | giannozz |
Doc/ChangeLog
1.46 Doc/INPUT_PW 1.9 | Documentation updated |
13:22 | giannozz |
PW/setup.f90
1.52 | Re-introduce check on occupancy in lsda calculations |
13:21 | giannozz |
PP/pw2casino.f90
1.25 | incorrect call to v_of_rho |
10:19 | giannozz |
Modules/path_formats.f90
1.7 | Yet Another Minor Format Problem |
2004-11-22 | |||
16:48 | dalcorso |
atomic/ld1_readin.f90
1.9 | Pseudopotential calculations with SIC are not available. Introduced a test to stop ld1 in this case. |
15:08 | giannozz |
Modules/path_formats.f90
1.6 | Format problem: X => 1X |
14:38 | ballabio |
moduledep.sh
1.4 CPV/make.depend 1.3 D3/make.depend 1.3 Gamma/make.depend 1.3 PH/make.depend 1.3 PP/make.depend 1.3 install/moduledep.sh 1.4 PW/make.depend 1.3 PWCOND/make.depend 1.3 atomic/make.depend 1.3 | use "sort -d" to obtain machine-independent results, update dependencies [Gerardo] |
13:12 | giannozz |
PP/do_initial_state.f90
1.3 | Missing "&" |
2004-11-20 | |||
08:37 | dalcorso |
PP/ccalbec_nc.f90
1.1 | Added missing routine. |
2004-11-19 | |||
17:02 | dalcorso |
Doc/ChangeLog
1.45 PP/Makefile 1.89 PP/local_dos.f90 1.21 PP/punch_plot.f90 1.20 | punch_plot can now write the charge density of each state in the noncollinear case |
13:44 | giannozz |
Gamma/Makefile
1.80 Gamma/cg_readin.f90 1.23 PH/Makefile 1.78 PP/Makefile 1.88 PW/divide_et_impera.f90 1.10 PW/para.f90 1.15 | Routines moved to flib no longer in Makefiles problems in parallel compilation |
10:49 | giannozz |
PW/input.f90
1.101 | Cleanup of (part of) the mess in iosys, fixed bug in vc-md case (it was not working due to bad logical variable setup) |
2004-11-18 | |||
23:26 | cavazzon |
CPV/cpr.f90
1.60 Modules/cp_restart.f90 1.3 Modules/electrons_base.f90 1.3 Modules/ions_base.f90 1.15 Modules/make.depend 1.3 flib/make.depend 1.3 | - XML like restart for CP/FPMD (almost completed) see file Modules/cp_restart.f90 |
14:47 | giannozz |
TODO
1.49 Doc/BUGS 1.12 Doc/ChangeLog 1.44 PH/dvanqq.f90 1.16 | Memory leak in Raman code fixed TODO list updated |
10:01 | giannozz |
Doc/CREDITS
1.6 Doc/ChangeLog 1.43 Doc/manual.tex 1.34 PH/dvanqq.f90 1.15 PH/phq_setup.f90 1.17 | Reduction in memory requirements for phonon calculation with uspp (routine dvanqq) - courtesy of N. Mounet |
2004-11-17 | |||
13:35 | sbraccia |
atomic/Makefile
1.13 atomic/compute_phi.f90 1.5 atomic/compute_phius.f90 1.3 atomic/find_qi.f90 1.3 atomic/sph_besr.f90 1.2 flib/Makefile 1.34 flib/sph_bes.f90 1.5 flib/sph_besr.f90 1.1 | Further cleanup of bessel functions. sph_besr moved from atomic to flib. C.S. |
12:14 | sbraccia |
PW/bp_bess.f
1.2 PW/bp_dbess.f 1.2 | These routines are now in flib. C.S. |
12:08 | sbraccia |
PW/Makefile
1.78 PW/bp_calc_btq.f90 1.12 | bp_calc_btq now uses bessel fuctions from flib. C.S. |
12:05 | sbraccia |
flib/Makefile
1.33 flib/sph_bes.f90 1.4 flib/sph_dbes.f90 1.1 | Cleanup of spherical bessel functions. Added a routine to compute the derivativs of spherical bessel functions (used by calc_btq). C.S. |
09:58 | ballabio |
namedep.sh
1.1 install/namedep.sh 1.1 | added script to compute dependencies of a subroutine [Gerardo] |
2004-11-16 | |||
14:44 | sbraccia |
Modules/clocks.f90
1.13 | Cleanup. C.S. |
13:27 | sbraccia |
PH/psymdvscf.f90
1.7 PH/psyme.f90 1.7 | Some undeclared variables explicitly declared. C.S. |
12:59 | sbraccia |
PW/divide_et_impera.f90
1.9 PW/para.f90 1.14 PW/psymrho.f90 1.8 PW/scala_cdiag.f90 1.8 PW/scala_cdiaghg.f90 1.9 flib/sort.f90 1.3 | Some non-declared variables explicitly declared. C.S. |
11:30 | sbraccia |
Modules/cp_restart.f90
1.2 | ngs used from the wrong module. C.S. |
2004-11-15 | |||
14:38 | dalcorso |
Doc/ChangeLog
1.42 PP/punch_plot.f90 1.19 | punch_plot can now write the charge density, the total potential and V_bare+V_H also in the noncollinear case. |
12:13 | cavazzon |
CPV/cpr.f90
1.59 CPV/input.f90 1.39 CPV/make.depend 1.2 CPV/smcp.f90 1.13 D3/Makefile 1.73 D3/make.depend 1.2 Gamma/Makefile 1.79 Gamma/make.depend 1.2 Modules/Makefile 1.42 Modules/cp_restart.f90 1.1 Modules/io_files.f90 1.16 Modules/ions_base.f90 1.14 Modules/make.depend 1.2 Modules/printout_base.f90 1.2 PH/Makefile 1.77 PH/make.depend 1.2 PP/Makefile 1.87 PP/make.depend 1.2 PW/Makefile 1.77 PW/make.depend 1.2 PW/pwcom.f90 1.75 PWCOND/Makefile 1.44 PWCOND/make.depend 1.2 atomic/Makefile 1.12 atomic/make.depend 1.2 flib/make.depend 1.2 pwtools/make.depend 1.2 | - FPMD/CP more merging - new module for merged FPMD/CP restart subroutines - starting work on XML restart/punch (cp_restart.f90) carlo |
11:02 | dalcorso |
examples/README
1.7 examples/example02/README 1.2 examples/example02/run_example 1.4 | Updating of the documentation files. |
2004-11-11 | |||
14:17 | ballabio |
atomic/Makefile
1.10 CPV/Makefile 1.32 atomic/Makefile 1.11 | [no log message] |
14:10 | ballabio |
clib/make.depend
1.1 | [no log message] |
2004-11-10 | |||
10:07 | giannozz |
Gamma/Makefile
1.78 | [no log message] |
09:54 | giannozz |
Doc/BUGS
1.11 Doc/ChangeLog 1.41 PWCOND/compbs_2.f90 1.5 pwtools/Makefile 1.45 upftools/Makefile 1.15 | More small Makefile fixes |
09:51 | giannozz |
Modules/Makefile
1.41 Modules/functionals.f90 1.6 | path_formats.f90 => path_formats.o |
2004-11-09 | |||
11:03 | ballabio |
README.install_old
1.2 | oops... [Gerardo] |
10:53 | ballabio |
Makefile
1.81 README.install 1.10 makedeps.sh 1.11 CPV/Makefile 1.31 CPV/make.depend 1.1 D3/Makefile 1.72 D3/make.depend 1.1 Doc/manual.tex 1.33 Gamma/Makefile 1.77 Gamma/make.depend 1.1 Modules/Makefile 1.40 Modules/make.depend 1.1 PH/Makefile 1.76 PH/make.depend 1.1 PP/Makefile 1.86 PP/make.depend 1.1 PW/Makefile 1.76 PW/make.depend 1.1 PWCOND/Makefile 1.43 PWCOND/make.depend 1.1 atomic/Makefile 1.9 atomic/make.depend 1.1 flib/Makefile 1.32 install/makedeps.sh 1.11 flib/make.depend 1.1 pwtools/Makefile 1.44 pwtools/make.depend 1.1 upftools/Makefile 1.14 upftools/make.depend 1.1 | renamed .dependencies to make.depend, added them to CVS [Gerardo] |
10:10 | ballabio |
README.install
1.9 Doc/manual.tex 1.32 | small improvements [Gerardo] |
2004-11-05 | |||
16:58 | giannozz |
PW/force_hub.f90
1.19 PW/restart.f90 1.45 | The line calling read_restart_tetra without check was still there |
16:35 | sbraccia |
PW/restart.f90
1.44 | Fixed a bug in the way tetrahedra variables were read/written on the restart file: since tetra is not alway allocated, the read_restart_tetra() and write_restart_tetra() can be called with all the arguments IF AND ONLY IF ltetra is true. otherwise read_restart_tetra() and write_restart_tetra() must be called with only the I/O unit. For further comments on this see the documentation contained in Modules/io_base.f90 C.S. |
10:37 | ballabio |
Modules/Makefile
1.39 | [no log message] |
2004-11-04 | |||
15:32 | ballabio |
configure
1.69 configure.ac 1.53 make.sys.in 1.11 install/configure 1.69 install/configure.ac 1.53 install/make.sys.in 1.11 | added autoconf check for make [Gerardo] |
15:03 | giannozz |
GUI/Makefile
1.5 | [no log message] |
15:02 | giannozz |
Makefile
1.80 configure 1.68 configure.ac 1.52 install/configure 1.68 install/configure.ac 1.52 Doc/ChangeLog 1.40 | Makefiles use now $(MAKE) and $(MFLAGS) as proposed by Axel - should allow for the use of GNU make in system having broken makefile - please test Added path for mkl 7.0.1 |
13:43 | sbraccia |
PH/phqscf.f90
1.12 | oops ... C.S. |
13:41 | sbraccia |
PW/orthoatwfc.f90
1.15 PW/para.f90 1.13 | Old parallel variables (hopefully and definitely) removed from the whole espresso package. C.S. |
13:32 | sbraccia |
PW/init_pool.f90
1.9 PW/make_pointlists.f90 1.5 PW/read_file.f90 1.19 PW/setup.f90 1.51 PW/stres_hub.f90 1.19 D3/d3_exc.f90 1.13 D3/psymd0rho.f90 1.7 Gamma/cg_setup.f90 1.18 PH/phonon.f90 1.27 PP/openfil_pp.f90 1.4 PWCOND/rotproc.f90 1.6 | Again on the old parallel variables. C.S. |
13:08 | sbraccia |
PWCOND/do_cond.f90
1.11 PWCOND/local.f90 1.6 PWCOND/poten.f90 1.6 PWCOND/scatter_forw.f90 1.4 | Old parallel variables (such as me mypool) removed from PWCOND. C.S. |
12:25 | sbraccia |
Gamma/cg_readin.f90
1.22 Gamma/phcg.f90 1.3 Gamma/solve_ph.f90 1.15 | Old parallel variables (such as me mypool) removed from Gamma. C.S. |
12:09 | sbraccia |
D3/close_open.f90
1.9 D3/d0rhod2v.f90 1.15 D3/d3_exc.f90 1.12 D3/d3_init.f90 1.13 D3/d3_readin.f90 1.12 D3/d3_recover.f90 1.6 D3/d3_setup.f90 1.12 D3/davcio_drho2.f90 1.11 D3/dqrhod2v.f90 1.14 D3/drho_drc.f90 1.10 D3/gen_dwfc.f90 1.6 D3/openfild3.f90 1.10 D3/read_ef.f90 1.6 D3/set_sym_irr.f90 1.9 D3/stop_d3.f90 1.8 D3/writed3dyn_5.f90 1.7 | Old parallel variables (such as me mypool) removed from D3. C.S. |
11:49 | degironc |
PW/force_hub.f90
1.18 | double reference to nspin removed (bug found by axel kohlmeyer) |
2004-11-03 | |||
18:08 | ballabio |
Doc/manual.tex
1.31 examples/README 1.6 | added "Run examples" section to manual (plus some cleanup) synchronized examples/README with manual [Gerardo] |
17:48 | giannozz |
Doc/BUGS
1.10 Doc/ChangeLog 1.39 Doc/manual.tex 1.30 PW/input.f90 1.100 | vc-relax was not working: variables lmd and ldamped not set (PC) |
14:21 | sbraccia |
Modules/mp_global.f90
1.7 | Small cleanup. C.S. |
13:49 | sbraccia |
PP/average.f90
1.21 PP/bands.f90 1.24 PP/dos.f90 1.22 PP/efg.f90 1.18 PP/initial_state.f90 1.2 PP/poormanwannier.f90 1.9 PP/postproc.f90 1.14 PP/projwfc.f90 1.34 PP/punch_plot.f90 1.18 PP/pw2casino.f90 1.24 PP/pw2wan.f90 1.21 PP/pw_export.f90 1.3 PP/voronoy.f90 1.15 PP/work_function.f90 1.12 | Old parallel variables (such as me mypool) removed from PP. C.S. |
10:58 | sbraccia |
PH/addnlcc_zstar_eu_us.f90
1.5 PH/dynmat_us.f90 1.14 PH/elphon.f90 1.16 PH/io_pattern.f90 1.10 PH/psymdvscf.f90 1.6 PH/psyme.f90 1.6 PH/punch_plot_e.f90 1.13 PH/punch_plot_ph.f90 1.12 | Old parallel variables (such as me mypool) removed from PH. C.S. |
09:53 | sbraccia |
Doc/ChangeLog
1.38 Modules/bfgs_module.f90 1.37 Modules/constants.f90 1.12 Modules/input_parameters.f90 1.49 Modules/path_base.f90 1.19 Modules/path_formats.f90 1.5 Modules/path_io_routines.f90 1.15 Modules/path_opt_routines.f90 1.4 Modules/path_variables.f90 1.7 Modules/read_namelists.f90 1.54 PW/compute_scf.f90 1.24 PW/input.f90 1.99 | path optimization: 1) cleanup of the output format (more informative) 2) some cleanup of internal routines 3) added a couple of input variables and changed the default value of ds from 1.5 to 1.0. BFGS optimization: 1) implemented a mixed BFGS + Murtag-Sargent update of the inverse hessian which is generally faster than the pure BFGS 2) trust_radius_max increased to 0.8 bohr 3) some cleanup of internal routines (C.S.) |
2004-11-01 | |||
17:48 | giannozz |
D3/Makefile
1.71 Doc/ChangeLog 1.37 Gamma/Makefile 1.76 PH/Makefile 1.75 PH/elphon.f90 1.15 PH/openfilq.f90 1.15 PH/solve_linter.f90 1.28 PP/Makefile 1.85 PW/para.f90 1.12 PWCOND/Makefile 1.42 atomic_doc/ChangeLog 1.6 pwtools/Makefile 1.43 | Electron-phonon coefficient calculation should work also after a restart
(to be tested). Makefile and ChangeLog cleanup Per favore scrivete qualcosa nel ChangeLog quando fate qualcosa e verificate che tutto compile quando aggiungete roba - PG |
16:43 | cavazzon |
CPV/cplib.f90
1.74 CPV/cpr.f90 1.58 CPV/cprstart.f90 1.17 CPV/input.f90 1.38 CPV/modules.f90 1.34 CPV/para.f90 1.30 CPV/path_routines.f90 1.3 CPV/redis.f90 1.4 CPV/restart_sub.f90 1.4 CPV/smcp.f90 1.12 CPV/smd.f90 1.7 CPV/smd_modules.f90 1.4 CPV/smlam.f90 1.4 CPV/wf.f90 1.11 Modules/Makefile 1.38 Modules/cell_base.f90 1.18 Modules/control_flags.f90 1.26 Modules/cp_fpmd.f90 1.7 Modules/electrons_base.f90 1.2 Modules/fft_types.f90 1.8 Modules/griddim.f90 1.4 Modules/io_files.f90 1.15 Modules/ions_base.f90 1.13 Modules/path_variables.f90 1.6 Modules/recvec.f90 1.12 Modules/stick_base.f90 1.13 Modules/timestep.f90 1.1 Modules/wave_base.f90 1.6 | - more merging CP/FPMD - cleanups |
10:52 | dalcorso |
PP/Makefile
1.84 PWCOND/Makefile 1.41 | Updated makefiles. |
10:38 | degironc |
Doc/INPUT_PW
1.8 PW/Makefile 1.75 PW/dndtau_of_k.f90 1.1 PW/dprojdtau.f90 1.16 PW/force_hub.f90 1.17 | calculation of LDA+U contribution to forces has been modified; should be faster. |
09:43 | dalcorso |
pseudo/Ptrel.RRKJ3.UPF
1.2 | The same pseudo generated in gen-pseudo is used in the example22. |
09:39 | dalcorso |
examples/example22/README
1.2 examples/example22/run_example 1.3 examples/example22/reference/bands.pt.co 1.1 examples/example22/reference/bands.pt.im 1.1 examples/example22/reference/bands.pt.re 1.1 examples/example22/reference/pt.cond.out 1.1 examples/example22/reference/pt.nscf.out 1.6 examples/example22/reference/pt.scf.out 1.6 examples/example22/reference/pt.tet.out 1.1 | Added an example to calculate the complex band structure of Pt with spin-orbit. |
09:26 | dalcorso |
Doc/ChangeLog
1.36 PWCOND/Makefile 1.40 PWCOND/allocate_cond.f90 1.7 PWCOND/allocate_cond_2.f90 1.4 PWCOND/compbs.f90 1.5 PWCOND/compbs_2.f90 1.4 PWCOND/condcom.f90 1.5 PWCOND/do_cond.f90 1.10 PWCOND/four.f90 1.9 PWCOND/init_cond.f90 1.6 PWCOND/integrals.f90 1.3 PWCOND/jbloch.f90 1.5 PWCOND/local.f90 1.5 PWCOND/poten.f90 1.5 PWCOND/print_clock_pwcond.f90 1.2 PWCOND/rotate.f90 1.5 PWCOND/rotproc.f90 1.5 PWCOND/scatter_back.f90 1.3 PWCOND/scatter_forw.f90 1.3 PWCOND/summary_band.f90 1.5 PWCOND/summary_tran.f90 1.4 PWCOND/transmit.f90 1.5 | pwcond can now deal with spinor wavefunctions and with fully relativistic PPs with spin-orbit. Initial implementation (still quite experimental). Several improvements to the pwcond code. Now much faster. |
08:55 | dalcorso |
atomic/Makefile
1.8 atomic/date_and_tim.f90 1.2 atomic/errore.f90 1.2 atomic/ld1_readin.f90 1.8 atomic/ld1_writeout.f90 1.3 atomic/read_pseudo.f90 1.2 atomic/run_pseudo.f90 1.3 atomic_doc/ChangeLog 1.5 atomic_doc/pseudo-gen/reference/Ptrel.RRKJ3.UPF 1.5 | Bug fix: the lenght of dft in readpseudo was 50. Problem introduced by merging ld1 with PWscf. Added few additional checks for pseudopotential generation. Clean-up. Some routines are in flib. p wavefunctions added to the Pt pseudopotential. |
2004-10-31 | |||
17:20 | degironc |
examples/example25/README
1.1 examples/example25/run_example 1.1 examples/example25/reference/feo_LDA.in 1.1 examples/example25/reference/feo_LDA.out 1.1 examples/example25/reference/feo_LDA_again.out 1.1 examples/example25/reference/feo_standard.in 1.1 examples/example25/reference/feo_standard.out 1.1 examples/example25/reference/feo_user_ns.in 1.1 examples/example25/reference/feo_user_ns.out 1.1 examples/example25/reference/feo_wannier.in 1.1 examples/example25/reference/feo_wannier.out 1.1 examples/example25/reference/pmw.in 1.1 examples/example25/reference/pmw.out 1.1 | An example for LDA+U is added (SdG) |
2004-10-27 | |||
14:38 | ballabio |
examples/example21/run_example
1.6 | [no log message] |
08:23 | giannozz |
install/Make.ibm
1.12 install/Make.ibmsp 1.18 | Added path for *.h file where needed |
2004-10-26 | |||
16:25 | ballabio |
examples/time_example
1.1 | added script that prints simple timing statistics on examples [Gerardo] |
10:48 | ballabio |
configure
1.67 configure.ac 1.51 install/configure 1.67 install/configure.ac 1.51 | replaced grep -o [Gerardo] |
10:34 | ballabio |
configure
1.66 configure.ac 1.50 install/configure 1.66 install/configure.ac 1.50 | [no log message] |
09:32 | giannozz |
CPV/compute_scf.f90
1.7 CPV/cplib.f90 1.73 CPV/cpr.f90 1.57 CPV/cprstart.f90 1.16 CPV/errore.f90 1.5 CPV/fft_cp.f90 1.7 CPV/input.f90 1.37 CPV/macdep.f90 1.11 CPV/para.f90 1.29 CPV/restart.f90 1.38 CPV/smcp.f90 1.11 CPV/wrapper.f90 1.6 D3/close_open.f90 1.8 D3/d3_init.f90 1.12 D3/d3_summary.f90 1.12 D3/d3com.f90 1.6 D3/sym_def1.f90 1.6 D3/symd0rho.f90 1.6 D3/trntnsc_3.f90 1.5 Doc/BUGS 1.9 Doc/ChangeLog 1.35 Gamma/cg_readin.f90 1.21 Gamma/cgcom.f90 1.9 Gamma/phcg.f90 1.2 Modules/cp_fpmd.f90 1.6 Modules/io_base.f90 1.27 Modules/io_files.f90 1.14 Modules/iotk_module.f90 1.2 Modules/path_io_routines.f90 1.14 Modules/ptoolkit.f90 1.9 Modules/read_cards.f90 1.30 PH/compute_drhous.f90 1.13 PH/drho.f90 1.12 PH/elphon.f90 1.14 PH/io_pattern.f90 1.9 PH/phcom.f90 1.16 PH/phonon.f90 1.26 PH/phq_readin.f90 1.30 PH/phq_summary.f90 1.12 PH/smallgq.f90 1.6 PH/sym_def.f90 1.6 PH/symdvscf.f90 1.6 PH/trntnsc.f90 1.5 PP/average.f90 1.20 PP/bands.f90 1.23 PP/chdens.f90 1.40 PP/dos.f90 1.21 PP/efg.f90 1.17 PP/plotband.f90 1.13 PP/plotrho.f90 1.16 PP/postproc.f90 1.13 PP/projwfc.f90 1.33 PP/pw_export.f90 1.2 PP/voronoy.f90 1.14 PW/cft_fftw.f90 1.9 PW/cft_sgi.f90 1.8 PW/cft_sp.f90 1.7 PW/cft_sun.f90 1.8 PW/cft_t3e.f90 1.8 PW/compute_scf.f90 1.23 PW/init_vloc.f90 1.10 PW/input.f90 1.98 PW/interpolate.f90 1.9 PW/kpoint_grid.f90 1.9 PW/mode_group.f90 1.6 PW/paw.f90 1.8 PW/restart.f90 1.43 PW/smallg_q.f90 1.7 PW/trnvecc.f90 1.5 PWCOND/do_cond.f90 1.9 PWCOND/rotate.f90 1.4 PWCOND/summary_tran.f90 1.3 atomic/ld1inc.f90 1.4 atomic/lderiv.f90 1.4 atomic/lderivps.f90 1.4 clib/cpflush.c 1.3 clib/cptimer.c 1.7 clib/fft_stick.c 1.9 clib/indici.c 1.4 clib/memstat.c 1.8 flib/linpack.f90 1.2 pwtools/dynmat.f90 1.10 pwtools/fqha.f90 1.3 pwtools/lambda.f90 1.4 pwtools/matdyn.f90 1.16 pwtools/path_int.f90 1.11 pwtools/q2r.f90 1.12 upftools/any2upf.f90 1.8 upftools/cpmd2upf.f90 1.11 upftools/fhi2upf.f90 1.8 upftools/fpmd2upf.f90 1.5 upftools/ncpp2upf.f90 1.8 upftools/oldcp2upf.f90 1.7 upftools/read_upf.f90 1.8 upftools/rrkj2upf.f90 1.7 upftools/uspp2upf.f90 1.7 upftools/vdb2upf.f90 1.7 upftools/virtual.f90 1.2 | Patches from Axel Kohlmayer: - iotk_scan in iotk_module had a mixed up 'intent' statement. - sun ultra fire 3 compiler warnings - cleanup in filename length (brought to 256) - cleanup in include files |
08:22 | giannozz |
flib/Makefile
1.31 flib/lapack_atlas.f 1.1 | Added missing lapack for Mac OS + Atlas (Pascal Thibadeau) configure not yet configured to recognize "lapack_atlas" |
2004-10-25 | |||
17:35 | giannozz |
PH/solve_linter.f90
1.27 | Wrong routine (elphon instead of elphel) called in solve_linter |
16:40 | giannozz |
TODO
1.48 Doc/ChangeLog 1.34 Modules/clocks.f90 1.12 PH/print_clock_ph.f90 1.7 | Print correct CPU time for runs of more than 100h (PG) |
15:26 | ballabio |
PW/cegterg.f90
1.18 PW/regterg.f90 1.9 | workarounds for g95 bug [Gerardo] |
15:26 | ballabio |
PP/do_initial_state.f90
1.2 | removed call to check() [Gerardo] |
2004-10-21 | |||
11:08 | ballabio |
pwtools/Makefile
1.42 | added missing object [Gerardo] |
2004-10-19 | |||
14:53 | ballabio |
examples/example02/reference/c.phG.out
1.3 examples/example02/reference/ni.phX.out 1.3 examples/example02/reference/si.phG.out 1.3 examples/example02/reference/si.phX.out 1.3 examples/example02/reference/si.phXsingle.out 1.3 examples/example05/reference/si.pp_rho.out 1.3 | More small format changes [Gerardo] |
14:47 | ballabio |
examples/prediff.awk
1.10 examples/example03/reference/al001.mm.out 1.5 examples/example03/reference/al001.rx.out 1.5 examples/example03/reference/co.rx.out 1.5 examples/example13/reference/o2.relax.out 1.5 | more small format changes [Gerardo] |
13:26 | ballabio |
examples/postdiff.awk
1.8 examples/prediff.awk 1.9 | added a couple of cases [Gerardo] |
13:11 | ballabio |
examples/example06/reference/alas.nscf.out
1.5 | oops... [Gerardo] |
13:05 | ballabio |
examples/example01/reference/al.band.cg.out
1.6 examples/example01/reference/al.band.david.out 1.6 examples/example01/reference/al.scf.cg.out 1.5 examples/example01/reference/al.scf.david.out 1.4 examples/example01/reference/cu.band.cg.out 1.6 examples/example01/reference/cu.band.david.out 1.6 examples/example01/reference/cu.scf.cg.out 1.4 examples/example01/reference/cu.scf.david.out 1.4 examples/example01/reference/ni.band.cg.out 1.6 examples/example01/reference/ni.band.david.out 1.6 examples/example01/reference/ni.scf.cg.out 1.4 examples/example01/reference/ni.scf.david.out 1.4 examples/example01/reference/si.band.cg.out 1.6 examples/example01/reference/si.band.david.out 1.6 examples/example01/reference/si.scf.cg.out 1.5 examples/example01/reference/si.scf.david.out 1.4 examples/example02/reference/c.scf.out 1.4 examples/example02/reference/ni.nscf.out 1.4 examples/example02/reference/ni.scf.out 1.4 examples/example02/reference/si.nscfX.out 1.4 examples/example02/reference/si.nscfXsingle.out 1.4 examples/example02/reference/si.scf.out 1.4 examples/example03/reference/al001.mm.out 1.4 examples/example03/reference/al001.rx.out 1.4 examples/example03/reference/co.rx.out 1.4 examples/example04/reference/si.md2.out 1.4 examples/example04/reference/si.md2_G3X.out 1.4 examples/example04/reference/si.md8.out 1.4 examples/example05/reference/si.band.out 1.4 examples/example05/reference/si.scf.out 1.4 examples/example06/reference/alas.nscf.out 1.4 examples/example06/reference/alas.scf.out 1.4 examples/example07/reference/al.nscf.out 1.4 examples/example07/reference/al.nscf2.out 1.4 examples/example07/reference/al.scf.out 1.4 examples/example08/reference/ni.dos.out 1.4 examples/example08/reference/ni.scf.out 1.4 examples/example09/reference/sih4.scf.out 1.4 examples/example10/reference/BP.out 1.4 examples/example10/reference/chg.out 1.4 examples/example11/reference/O.out 1.4 examples/example11/reference/O_gamma.out 1.3 examples/example11/reference/al.out 1.4 examples/example12/reference/AlwireH.scf.out 1.4 examples/example12/reference/al.scf.out 1.4 examples/example12/reference/alwire.scf.out 1.4 examples/example12/reference/ni.scf.out 1.4 examples/example14/reference/si.nscf.out 1.3 examples/example14/reference/si.scf.out 1.3 examples/example15/reference/alas.nscf.out 1.4 examples/example15/reference/alas.scf.out 1.4 examples/example16/reference/AlAs110re.nonscf.out 1.4 examples/example16/reference/AlAs110re.scf.out 1.4 examples/example17/reference/H2+H.out 1.6 examples/example17/reference/asymmetric_H2+H.out 1.6 examples/example17/reference/symmetric_H2+H.out 1.6 examples/example24/reference/quartz.scf.out 1.3 | minor format changes [Gerardo] |
2004-10-18 | |||
17:10 | sbraccia |
Modules/mp_buffers.f90
1.5 | Removed mp_excng (no longer in the module) from the list of public methods. C.S. |
17:06 | sbraccia |
PW/newd.f90
1.23 | Small changes. C.S. |
14:34 | sbraccia |
Makefile
1.79 | oops ... C.S. |
14:33 | sbraccia |
Makefile
1.78 | Fix contributed by Axel. C.S. |
2004-10-15 | |||
17:25 | cavazzon |
Makefile
1.77 Doc/iotk_manual.txt 1.1 Modules/Makefile 1.37 Modules/iotk_module.f90 1.1 Modules/ptoolkit.f90 1.8 PP/Makefile 1.83 PP/pw_export.f90 1.1 include/iotk_config.h 1.1 | - small cleanup in FPMD - added XML-like library module (iotk_module version 2.4) written by Giovanni Bussi - added pw_export PP utility to convert restart/punch file to portable XML format still experimental, to compile it: make export (for the time being is not included among the "all", make all does not compile it) |
08:46 | dalcorso |
PWCOND/print_clock_pwcond.f90
1.1 | Added a routine to print the CPU times in pwcond. |
2004-10-14 | |||
16:04 | cavazzon |
upftools/ncpp2upf.f90
1.7 | - applied patch from axel kohlmeyer carlo |
11:06 | dalcorso |
PW/newd.f90
1.22 | newd.f90 in the PWNC moved to PW. The merging was already done. |
10:27 | cavazzon |
upftools/cpmd2upf.f90
1.10 | - patch sent by axel kohlmeyer applied to cpmd2upf carlo |
08:38 | cavazzon |
CPV/cpr.f90
1.56 CPV/input.f90 1.36 CPV/path_routines.f90 1.2 CPV/smcp.f90 1.10 Modules/cp_fpmd.f90 1.5 Modules/energies.f90 1.8 Modules/fft_base.f90 1.20 Modules/ions_base.f90 1.12 Modules/ptoolkit.f90 1.7 Modules/wave_base.f90 1.5 | - work on FPMD for the merging with CP ( grid dimension ) - bug fix ( ion randomization ) - SIC updated carlo |
2004-10-13 | |||
17:23 | sbraccia |
PW/compute_scf.f90
1.22 | Fixed an error in the output style. C.S. |
16:26 | sbraccia |
Modules/bfgs_module.f90
1.36 PW/dynamics.f90 1.29 | Small modifications of the output format. C.S. |
14:42 | dalcorso |
Doc/manual.tex
1.29 | Small change: PWNC/pw.x is actually PWNC/pwnc.x. |
09:39 | sbraccia |
Modules/bfgs_module.f90
1.35 | Fixed some small bugs in the reset history procedure. C.S. |
08:18 | sbraccia |
Modules/input_parameters.f90
1.48 Modules/path_base.f90 1.18 Modules/path_io_routines.f90 1.13 Modules/path_opt_routines.f90 1.3 Modules/path_variables.f90 1.5 Modules/read_namelists.f90 1.53 PW/input.f90 1.97 | Several improvements of the string dynamics. Added a use_multistep input variable that allows fourier modes to be gradually included. Added a langevin opt_scheme in which the string performs a langevin dynamics in the path space. In the langevin scheme a canonical sampling of the initial and final configurations can also be done "on the fly" setting first_last_opt=.TRUE.. C.S. |
2004-10-11 | |||
15:53 | fabris |
PP/projwfc.f90
1.32 | bug fix for projected-DOS calculation in lda+U case. SF |
13:46 | moscac |
PW/kpoint_grid.f90
1.8 | BUG FIXED in NON COLLINEAR case: in non collinear case the inversion symmetry is not always present because of the presence of magnetic field in the Hamiltonian. So in case of nosym the generation of points in -K (recipr. space) must not be excluded. Adriano |
2004-10-10 | |||
16:22 | profeta |
Doc/BUGS
1.8 Doc/ChangeLog 1.33 Doc/INPUT_EFG 1.2 PP/efg.f90 1.16 PW/init_paw_1.f90 1.9 PW/paw.f90 1.7 | Add input array rc in efg.x to specify the radius of the augmentation region Add two variable in atomwfc%label : rc and nrc for the augmentation radius and its indice in r() array Correct a Bug when an atom has no non-local part in init_paw_1 (forgot to commit) MP |
2004-10-07 | |||
13:31 | degironc |
Doc/ChangeLog
1.32 PP/Makefile 1.82 PP/add_shift_cc.f90 1.1 PP/add_shift_lc.f90 1.1 PP/add_shift_us.f90 1.1 PP/do_initial_state.f90 1.1 PP/do_shift_ew.f90 1.1 PP/initial_state.f90 1.1 PP/openfil_pp.f90 1.3 PW/Makefile 1.74 PW/restart.f90 1.42 PW/symscalar.f90 1.1 upftools/Makefile 1.13 upftools/any2upf.f90 1.7 upftools/errore.f90 1.1 upftools/read_upf.f90 1.7 upftools/virtual.f90 1.1 upftools/write_upf.f90 1.3 | 07 Oct 2004 - a new utility virtual.x has been added to upftools that can combine two pseudopotentials in UPF format to produce a third one (in the same format) for the virtual atom Vvirt = x * V1 + (1-x) V2 . For the time being it has only limited functionality as the two pseudos need to be defined on the same radial grid. (SdG) - a new utility initial_state.x has been added to PP that can computed the core level shift in the initial state approximation... in practice the first order derivative of the total energy with respect to DeltaV=V(excited)-V(GS). It is the analogue (via Janak theorem) of the core eigenvalue in the pseudopotential framework where the core electrons do not exist. In the present status it require both V(excited) and V(GS) to be defined in the preceeding SCF calculation. (SdG) |
2004-10-06 | |||
12:23 | ballabio |
configure
1.65 configure.ac 1.49 install/configure 1.65 install/configure.ac 1.49 | revert default to dynamic linking [Gerardo] |
2004-10-01 | |||
16:57 | giannozz |
CPV/wf.f90
1.10 | Compilation problems in parallel fixed |
15:56 | sbraccia |
Modules/parser.f90
1.13 | Fixed the problem spotted by Aaron (PW forum) C.S. |
15:55 | sbraccia |
PW/complex_diis_module.f90
1.4 PW/real_diis_module.f90 1.4 | Fixed the problem spotted by Jose C. Conesa (PW forum). C.S. |
15:39 | sbraccia |
Modules/path_base.f90
1.17 Modules/path_io_routines.f90 1.12 | Workaround for PGI compiler. C.S. |
2004-09-29 | |||
08:32 | giannozz |
configure
1.64 configure.ac 1.48 install/configure 1.64 install/configure.ac 1.48 | Forgotten to update SUN => __SUN |
2004-09-28 | |||
16:50 | ballabio |
Doc/manual.tex
1.28 | cleanup [Gerardo] |
13:17 | giannozz |
Doc/refman.tex
1.3 | Added section on how to add input variables |
10:51 | ballabio |
configure
1.63 configure.ac 1.47 install/configure 1.63 install/configure.ac 1.47 | cleanup [Gerardo] |
10:49 | giannozz |
configure
1.62 PH/close_phq.f90 1.4 install/configure 1.62 | compilation problem |
10:46 | sbraccia |
Modules/path_base.f90
1.16 Modules/path_io_routines.f90 1.11 PW/complex_diis_module.f90 1.3 PW/dynamics.f90 1.28 PW/mix_rho.f90 1.30 PW/real_diis_module.f90 1.3 | REAL replaced by DBLE to avoid any problem with the pgi compiler. C.S. |
10:07 | giannozz |
configure.ac
1.46 PW/cft_3.f90 1.23 PW/cft_sun.f90 1.7 include/c_defs.h 1.4 include/f_defs.h 1.5 install/Make.sun 1.13 install/Make.sunmpi 1.15 install/configure.ac 1.46 | SUN => __SUN |
10:04 | giannozz |
TODO
1.47 Doc/BUGS 1.7 Doc/ChangeLog 1.31 Modules/mp.f90 1.9 | Sun compilation |
08:50 | sbraccia |
PH/close_phq.f90
1.3 PH/openfilq.f90 1.14 PH/stop_ph.f90 1.13 | Again cleanup of parallel variables and pwcom/phcom references. C.S. |
07:17 | giannozz |
release.sh
1.7 | Raman/ forgotten |
2004-09-27 | |||
17:38 | giannozz |
Doc/BUGS
1.6 Doc/manual.tex 1.27 | More documentation update |
17:13 | giannozz |
Doc/CREDITS
1.5 Doc/ChangeLog 1.30 Doc/manual.tex 1.26 | Documentation updated |
16:33 | giannozz |
CPV/wf.f90
1.9 | f_defs.h added |
16:26 | sbraccia |
PW/ggen.f90
1.14 | Variable nrx2 was not declared (bug inserted in my last commit). C.S. |
16:07 | sbraccia |
PW/cft_3.f90
1.22 | Added a serial fft driver for FFTW needed by parallel PWCOND. C.S. |
16:02 | sbraccia |
Modules/bfgs_module.f90
1.34 PW/input.f90 1.96 PW/noncol.f90 1.7 PW/pwcom.f90 1.74 | XLF workarounds no longer needed (the bug in the compiler has been fixed). C.S. |
15:05 | giannozz |
configure.ac
1.45 CPV/compute_scf.f90 1.6 Doc/CREDITS 1.4 Doc/ChangeLog 1.29 Modules/wave_base.f90 1.4 flib/transto.f90 1.4 include/c_defs.h 1.3 install/configure.ac 1.45 | more patches from Axel Kohlmeyer - see ChangeLog for complete list |
14:49 | sbraccia |
PW/compute_scf.f90
1.21 | Fixed a bug in get_new_image spotted by Axel Kohlmeyer. C.S. |
14:27 | giannozz |
Doc/BUGS
1.5 PP/chdens.f90 1.39 PP/cube.f90 1.3 Doc/ChangeLog 1.28 | PBC used in "cubefile" format (Axel) |
13:23 | sbraccia |
Doc/INPUT_PH
1.3 | Doc updated. C.S. |
13:22 | sbraccia |
PH/phcom.f90
1.15 PH/phq_readin.f90 1.29 | Cleanup (references to pwcom and phcom removed). Variable max_time replaced by max_seconds. C.S. |
12:16 | sbraccia |
pwtools/matdyn.f90
1.15 pwtools/q2r.f90 1.11 | matdyn.f90 q2r.f90 modified to work in a parallel environment (only the first cpu does the job). C.S. |
11:05 | cavazzon |
Modules/mp_buffers.f90
1.4 Modules/mp_global.f90 1.6 | - shmem_include only used if __SHMEM macro is defined |
10:05 | cavazzon |
CPV/cplib.f90
1.72 CPV/cpr.f90 1.55 CPV/cprsub.f90 1.43 CPV/para.f90 1.28 CPV/smcp.f90 1.9 CPV/smd.f90 1.6 CPV/wf.f90 1.8 Modules/cell_base.f90 1.17 Modules/cp_fpmd.f90 1.4 Modules/griddim.f90 1.3 | - fix suggested by PG in subroutines Modules/cell_base.f90 and CPV/wf.f90 - More mergings between CPV and FPMD (init, grids setup) |
09:17 | sbraccia |
Modules/mp_global.f90
1.5 Modules/path_base.f90 1.15 Modules/path_io_routines.f90 1.10 Modules/path_variables.f90 1.4 | Fourier String Method Dynamics improved: the number of fourier modes used to represent the path are gradually included (starting from one up to num_of_images-2), so that the overall number of scf loops needed to reach convergence is considerably reduced (of a factor of 2-3). C.S. |
09:11 | sbraccia |
PW/add_efield.f90
1.13 PW/cft3.f90 1.14 PW/cft3s.f90 1.20 PW/compute_dip.f90 1.12 PW/data_structure.f90 1.20 PW/divide.f90 1.5 PW/divide_et_impera.f90 1.8 PW/dndepsilon.f90 1.17 PW/dndtau.f90 1.19 PW/dprojdepsilon.f90 1.17 PW/dprojdtau.f90 1.15 PW/electrons.f90 1.52 PW/force_hub.f90 1.16 PW/ggen.f90 1.13 PW/memory.f90 1.19 PW/new_ns.f90 1.19 PW/openfil.f90 1.16 PW/psymrho.f90 1.7 PW/punch.f90 1.19 PW/pwscf.f90 1.29 PW/stres_us.f90 1.15 | References to para module replaced (everywhere in PW ) by references to mp_global, pfft, pffts. Old parallel variables me and mypool have been replaced by me_pool ( = ( me - 1 ) ) and my_pool_id ( = ( mypool - 1) ), defined in mp_global. The old combination ( me == 1 .AND. mypool == 1 ) used in the I/O should be replaced by the logical variable ionode. All parallel variables (communicators included) are properly defined in the serial case too, so that "#ifdef __PARA" is not needed. C.S. |
08:27 | giannozz |
flib/atomic_number.f90
1.2 | Small fix by Axel for one-letter atomic symbols |
08:26 | giannozz |
PW/electrons.f90
1.51 | More Alpha compilation warnings |
08:22 | giannozz |
configure.ac
1.44 install/configure.ac 1.44 | Port to Alpha linux with compaq compiler (Axel) |
08:21 | giannozz |
Doc/BUGS
1.4 Doc/ChangeLog 1.27 | ZZ |
2004-09-23 | |||
14:11 | giannozz |
CPV/input.f90
1.35 Doc/BUGS 1.3 Doc/ChangeLog 1.26 Modules/io_base.f90 1.26 PP/cube.f90 1.2 PP/stop_pp.f90 1.8 atomic/dmixp.f90 1.2 | Misc. Alpha compilation errors and warning (courtesy of G. Cantele) |
12:24 | giannozz |
Makefile
1.76 TODO 1.46 Doc/ChangeLog 1.25 | "make tar" was not saving atomic_doc |
2004-09-22 | |||
16:48 | cazzato |
Doc/INPUT_CHDENS
1.3 PP/chdens.f90 1.38 | chdens: fix/modifications in dipole moment calculation and makov-payne correction |
14:20 | ballabio |
configure
1.61 configure.ac 1.43 install/configure 1.61 install/configure.ac 1.43 | added case ifc7 on linux64 [Gerardo] |
13:42 | tag pw-2-1 added | ||
2004-09-21 | |||
13:42 | sbraccia |
Modules/path_base.f90
1.14 | Fixed a bug in path optimizations: the case nstep = 0 was ignored. C.S. |
07:27 | giannozz |
examples/example13/run_example
1.3 | DIIS example disabled (not working) |
2004-09-20 | |||
11:02 | sbraccia |
PW/setup.f90
1.50 | Fixed a bug in a check perfomed when occupations are read from input. C.S. |
10:51 | giannozz |
PW/setup.f90
1.49 | Bad check with fixed occupations |
08:53 | kokalj |
pwtools/pwi2xsf.f
1.3 | updating pwi2xsf.f to support "intermediate_image" in PATH (neb,smd) calculation |
08:37 | giannozz |
Doc/ChangeLog
1.24 Doc/INPUT_CHDENS 1.2 PP/Makefile 1.81 PP/chdens.f90 1.37 PP/cube.f90 1.1 atomic/Makefile 1.7 atomic/atomic_number.f90 1.2 flib/Makefile 1.30 flib/atomic_number.f90 1.1 | chdens can produce "cubefile" format (Gaussian) (contributed by Axel Kohlmeyer) Version 2.1 tagged |
07:37 | kokalj |
GUI/PWgui/ChangeLog
1.9 | [no log message] |
07:33 | kokalj |
GUI/Guib/ChangeLog
1.10 GUI/Guib/NEWS 1.6 GUI/Guib/VERSION 1.5 | [no log message] |
07:28 | kokalj |
GUI/Guib/lib/tclUtils.tcl
1.7 | improving nonblocking mechanism (adding "stdout" and "save" subcommands of nonblocking command) |
07:24 | kokalj |
GUI/Guib/src/tclIndex
1.5 | [no log message] |
07:24 | kokalj |
GUI/Guib/src/widgets.itcl
1.2 | default dir for ::guib::widgets::Entrydirselect is $env(PWD) now |
07:22 | kokalj |
GUI/Guib/src/help.itcl
1.2 | - setting temporarily the width of help console to 700 pixels (can't get it work via guib.theme) |
07:20 | kokalj |
GUI/Guib/src/gui.itcl
1.5 | - save and saveAs methods are public now - adding "getSelected saveFile" queries |
07:15 | kokalj |
GUI/PWgui/README
1.4 GUI/Guib/guib.theme 1.3 | [no log message] |
07:08 | kokalj |
GUI/PWgui/src/run.itcl
1.1 | initial version: support for "Run" menubutton |
07:07 | kokalj |
GUI/PWgui/src/view.itcl
1.3 GUI/PWgui/src/pwscf.theme 1.2 GUI/PWgui/src/tclIndex 1.4 GUI/PWgui/NEWS 1.5 | [no log message] |
07:06 | kokalj |
GUI/PWgui/src/settings.itcl
1.3 | adding "PWscf" settings for setting the path of PWscf executables |
07:06 | kokalj |
GUI/PWgui/src/pwscf.itcl
1.3 | adding "Run" menubutton and associated menus |
07:02 | kokalj |
GUI/PWgui/src/menustate.itcl
1.2 | adding runnable and runnableXC (=runnable+XCRYSDEN) support |
06:50 | kokalj |
GUI/PWgui/pwgui.settings
1.3 | adding pwscf::settings array variables for PWscf executables |
06:49 | kokalj |
GUI/PWgui/pwgui.tcl
1.4 | adding ::pwscf::run namespace |
2004-09-17 | |||
06:35 | sbraccia |
examples/example22/reference/pt.nscf.out
1.5 examples/example22/reference/pt.scf.out 1.5 | example updated. C.S. |
06:35 | sbraccia |
PW/setup.f90
1.48 | Other small fix. C.S. |
06:03 | sbraccia |
examples/example17/reference/H2+H.out
1.5 examples/example17/reference/asymmetric_H2+H.out 1.5 examples/example17/reference/symmetric_H2+H.out 1.5 examples/example13/reference/cu.band.out 1.4 examples/example13/reference/cu.cg.out 1.5 examples/example13/reference/cu.diis.out 1.4 examples/example13/reference/cu.scf.out 1.3 examples/example13/reference/fe.angl.out 1.4 examples/example13/reference/fe.band.out 1.4 examples/example13/reference/fe.pen.out 1.4 examples/example13/reference/fe.scf.out 1.4 examples/example13/reference/ni.band.out 1.4 examples/example13/reference/ni.scf.out 1.4 examples/example13/reference/o2.relax.out 1.4 | examples updated. C.S. |
06:03 | sbraccia |
PW/setup.f90
1.47 | Other minor changes. C.S. |
2004-09-16 | |||
17:17 | sbraccia |
PW/setup.f90
1.46 | Minor changes. C.S. |
2004-09-15 | |||
17:53 | giannozz |
release.sh
1.6 | Package script again |
17:00 | ballabio |
README.configure
1.5 | Oops... |
16:53 | ballabio |
README.configure
1.4 | updated to new version of configure [Gerardo] |
16:29 | giannozz |
Doc/ChangeLog
1.23 | [no log message] |
16:13 | giannozz |
examples/example01/reference/al.band.cg.out
1.5 examples/example01/reference/al.band.david.out 1.5 examples/example01/reference/cu.band.cg.out 1.5 examples/example01/reference/cu.band.david.out 1.5 examples/example01/reference/ni.band.cg.out 1.5 examples/example01/reference/ni.band.david.out 1.5 examples/example01/reference/si.band.cg.out 1.5 examples/example01/reference/si.band.david.out 1.5 | Examples updated (again) |
16:00 | giannozz |
release.sh
1.5 | Packaging script updated |
15:38 | giannozz |
Modules/path_base.f90
1.13 | format X => 1X |
15:33 | ballabio |
README.install
1.8 | added info about the ARCH variable in configure [Gerardo] |
15:30 | sbraccia |
PW/setup.f90
1.45 | Other small modifications in the inequivalent points generation. C.S. |
15:29 | ballabio |
Doc/manual.tex
1.25 | added info about the ARCH variable in configure [Gerardo] |
15:11 | ballabio |
configure
1.60 configure.ac 1.42 install/configure 1.60 install/configure.ac 1.42 | added ARCH=xxx option to configure [Gerardo] |
15:07 | giannozz |
examples/example01/reference/al.band.cg.out
1.4 examples/example01/reference/al.band.david.out 1.4 examples/example01/reference/al.scf.cg.out 1.4 examples/example01/reference/cu.band.cg.out 1.4 examples/example01/reference/cu.band.david.out 1.4 examples/example01/reference/ni.band.cg.out 1.4 examples/example01/reference/ni.band.david.out 1.4 examples/example01/reference/si.band.cg.out 1.4 examples/example01/reference/si.band.david.out 1.4 examples/example01/reference/si.scf.cg.out 1.4 | minor updates |
14:22 | giannozz |
TODO
1.45 Doc/BUGS 1.2 Doc/ChangeLog 1.22 Doc/INPUT_PW 1.7 Doc/manual.tex 1.24 | Final (?) documentation changes |
12:35 | sbraccia |
Doc/INPUT_PW
1.6 Modules/input_parameters.f90 1.47 Modules/path_base.f90 1.12 Modules/path_formats.f90 1.4 Modules/path_variables.f90 1.3 Modules/read_namelists.f90 1.52 PW/compute_scf.f90 1.20 PW/input.f90 1.95 | path optimizations: added the possibility to write the prefix.save file (logical varible write_save) relative to each image (needed for post-processing). C.S. |
12:07 | giannozz |
PW/input.f90
1.94 | Berry Phase in parallel works only along z |
12:06 | sbraccia |
PW/setup.f90
1.44 | Setup: inequivalent k-points not generated only in berry or band-structure calculations. C.S. |
09:21 | ballabio |
configure
1.59 configure.ac 1.41 install/configure 1.59 install/configure.ac 1.41 | ifort 8.1 needs -lpthread to use mkl [Gerardo] |
08:02 | ballabio |
configure
1.58 configure.ac 1.40 install/configure 1.58 install/configure.ac 1.40 | added mpf90, mpcc for Mac [Gerardo] |
07:58 | cavazzon |
examples/example19/reference/h2o-mol1.out
1.3 examples/example19/reference/h2o-mol2.out 1.4 examples/example19/reference/h2o-mol3.out 1.4 examples/example20/reference/nh3.out 1.2 examples/example23/reference/h2o.efield.out 1.2 examples/example23/reference/h2o.wannier.out 1.2 | - examples updated |
2004-09-14 | |||
16:06 | giannozz |
Gamma/cg_readin.f90
1.20 | Raman with finite differences disabled (doesn't work any longer) |
15:36 | sbraccia |
Doc/ChangeLog
1.21 | [no log message] |
15:25 | sbraccia |
PW/setup.f90
1.43 PW/wfcinit.f90 1.23 | Allocation of evc when starting from atomic wavefunctions modified so that evc contain only the real number bands and not all the atomic wfcs (they can be much more than the number of bands). setup.f90 for collinear and noncollinear case unified. C.S. |
13:09 | cavazzon |
CPV/cpr.f90
1.54 CPV/smcp.f90 1.8 | - bug fix in output format |
12:55 | ballabio |
Makefile
1.75 | fixed "make clean" [Gerardo] |
12:42 | cavazzon |
CPV/restart_sub.f90
1.3 | - workaround for intel 7.1 , dummy argument to an external subroutine with implicit dimensions ( i.e. a(:,:) ..... CALL sub( a, ... ) replaced with a(:,:) ..... CALL sub( a(1,1), .... ) ) |
12:29 | giannozz |
examples/example13/reference/cu.cg.out
1.4 | Annoying print removed |
10:46 | cavazzon |
CPV/restart_sub.f90
1.2 Modules/stick_base.f90 1.12 | - fix for intel compiler 7.1 in pstickset arguments |
2004-09-13 | |||
17:48 | giannozz |
Doc/ChangeLog
1.20 Doc/INPUT_FPMD 1.2 | [no log message] |
17:20 | giannozz |
examples/example19/reference/h2o-mol2.out
1.3 examples/example19/reference/h2o-mol3.out 1.3 | [no log message] |
17:17 | giannozz |
pwtools/dynmat.f90
1.9 | Missing comma in format |
16:02 | cavazzon |
examples/example19/reference/h2o-mol1.out
1.2 examples/example19/reference/h2o-mol2.out 1.2 examples/example19/reference/h2o-mol3.out 1.2 | - output updated |
15:50 | cavazzon |
examples/example18/reference/new1.out
1.2 examples/example18/reference/new2.out 1.2 examples/example18/reference/new3.out 1.2 examples/example18/reference/new4.out 1.2 | output updated |
15:33 | cavazzon |
CPV/Makefile
1.30 CPV/cpr.f90 1.53 CPV/restart.f90 1.37 CPV/restart_sub.f90 1.1 | - CP main subroutine simplified - removed circular dependency |
15:09 | giannozz |
examples/example14/reference/si.anh_G
1.3 examples/example14/reference/si.anh_X 1.3 examples/example14/reference/si.d3G.out 1.2 examples/example14/reference/si.d3X.out 1.2 examples/example14/reference/si.nscf.out 1.2 examples/example14/reference/si.phG.out 1.2 examples/example14/reference/si.phX.out 1.2 examples/example14/reference/si.scf.out 1.2 | Example 14 (3rd-order) updated |
14:02 | giannozz |
CPV/wannier.f90
1.4 | Obtianed => Obtained |
13:39 | sbraccia |
Modules/check_stop.f90
1.6 | ionode substituted by meta_ionode (this because in neb and smd all images have an ionode, but only one image (the one identified by meta_ionode) can check stop). C.S. |
13:36 | sbraccia |
PW/complex_diis_module.f90
1.2 PW/diis_base.f90 1.2 PW/real_diis_module.f90 1.2 | Small bug-fix and general clean-up of the code. C.S. |
12:56 | giannozz |
Doc/ChangeLog
1.19 | [no log message] |
12:50 | giannozz |
examples/example01/reference/al.band.cg.out
1.3 examples/example01/reference/al.band.david.out 1.3 examples/example01/reference/al.scf.cg.out 1.3 examples/example01/reference/al.scf.david.out 1.3 examples/example01/reference/cu.band.cg.out 1.3 examples/example01/reference/cu.band.david.out 1.3 examples/example01/reference/cu.scf.cg.out 1.3 examples/example01/reference/cu.scf.david.out 1.3 examples/example01/reference/ni.band.cg.out 1.3 examples/example01/reference/ni.band.david.out 1.3 examples/example01/reference/ni.scf.cg.out 1.3 examples/example01/reference/ni.scf.david.out 1.3 examples/example01/reference/si.band.cg.out 1.3 examples/example01/reference/si.band.david.out 1.3 examples/example01/reference/si.scf.cg.out 1.3 examples/example01/reference/si.scf.david.out 1.3 examples/example02/reference/c.scf.out 1.3 examples/example02/reference/ni.nscf.out 1.3 examples/example02/reference/ni.scf.out 1.3 examples/example02/reference/si.nscfX.out 1.3 examples/example02/reference/si.nscfXsingle.out 1.3 examples/example02/reference/si.scf.out 1.3 examples/example03/reference/al001.mm.out 1.3 examples/example03/reference/al001.rx.out 1.3 examples/example03/reference/co.rx.out 1.3 examples/example04/reference/si.md2.out 1.3 examples/example04/reference/si.md2_G3X.out 1.3 examples/example04/reference/si.md8.out 1.3 examples/example05/reference/si.band.out 1.3 examples/example05/reference/si.scf.out 1.3 examples/example06/reference/alas.nscf.out 1.3 examples/example06/reference/alas.scf.out 1.3 examples/example07/reference/al.nscf.out 1.3 examples/example07/reference/al.nscf2.out 1.3 examples/example07/reference/al.scf.out 1.3 examples/example08/reference/ni.dos.out 1.3 examples/example08/reference/ni.scf.out 1.3 examples/example09/reference/sih4.scf.out 1.3 examples/example10/reference/BP.out 1.3 examples/example10/reference/chg.out 1.3 examples/example11/reference/O.out 1.3 examples/example11/reference/O_gamma.out 1.2 examples/example11/reference/al.out 1.3 examples/example12/reference/AlwireH.scf.out 1.3 examples/example12/reference/al.scf.out 1.3 examples/example12/reference/alwire.scf.out 1.3 examples/example12/reference/ni.scf.out 1.3 examples/example13/reference/cu.band.out 1.3 examples/example13/reference/cu.cg.out 1.3 examples/example13/reference/cu.diis.out 1.3 examples/example13/reference/fe.angl.out 1.3 examples/example13/reference/fe.band.out 1.3 examples/example13/reference/fe.pen.out 1.3 examples/example13/reference/fe.scf.out 1.3 examples/example13/reference/ni.band.out 1.3 examples/example13/reference/ni.scf.out 1.3 examples/example13/reference/o2.relax.out 1.3 examples/example15/reference/alas.nscf.out 1.3 examples/example15/reference/alas.scf.out 1.3 examples/example16/reference/AlAs110re.nonscf.out 1.3 examples/example16/reference/AlAs110re.scf.out 1.3 examples/example22/reference/pt.nscf.out 1.4 examples/example22/reference/pt.scf.out 1.4 examples/example24/reference/quartz.scf.out 1.2 | Minor output format change (examples updated) |
12:16 | giannozz |
PW/summary.f90
1.25 | Small output format change requested by Tone |
09:01 | kokalj |
GUI/PWgui/pwgui.tcl
1.3 GUI/PWgui/pwgui_reformat.tcl 1.2 | PWgui now requires Guib version 0.3 or later |
08:59 | kokalj |
GUI/Guib/pkgIndex.tcl
1.2 | [no log message] |
08:49 | kokalj |
GUI/PWgui/modules/pw/pw-help.tcl
1.6 | [no log message] |
08:49 | cavazzon |
CPV/cpr.f90
1.52 CPV/cpr_mod.f90 1.6 CPV/cprsub.f90 1.42 CPV/input.f90 1.34 CPV/restart.f90 1.36 CPV/smcp.f90 1.7 Modules/cell_base.f90 1.16 Modules/constants.f90 1.11 Modules/control_flags.f90 1.25 Modules/cp_fpmd.f90 1.3 Modules/input_parameters.f90 1.46 Modules/ions_base.f90 1.11 Modules/read_namelists.f90 1.51 | - same cell dynamics subroutines used in CP and FPMD - input pressure in GPa ( both code ) - Output stress in GPa ( both code ) - Output layout made more similar: energies, positions, forces, cell displayed in the same way - Zero velocities after a restart implemented in CP - Nose and damped dynamics for cell implemented in FPMD like in CP carlo |
08:43 | kokalj |
GUI/PWgui/modules/pw/pw.tcl
1.6 GUI/PWgui/modules/pw/pw-help.tcl 1.5 | - adding variable U_projector_type - some spelling corrections |
08:42 | kokalj |
GUI/Guib/ChangeLog
1.9 GUI/Guib/NEWS 1.5 GUI/Guib/VERSION 1.4 | [no log message] |
08:41 | kokalj |
GUI/Guib/src/table.itcl
1.3 | Table's checkbutton didn't display updated text upon variable's value change. Fixed by using -textvariable option. The method _checkbuttonText not used anymore. |
2004-09-09 | |||
09:34 | giannozz |
Doc/ChangeLog
1.18 Doc/INPUT_CP 1.2 | CP: pressure in GPa, not in kbar |
2004-09-08 | |||
15:02 | ballabio |
README.install_old
1.1 install/README.install 1.3 | moved install/README.install to README.install_old [Gerardo] |
14:57 | ballabio |
Doc/manual.tex
1.23 | reworked manual configuration section [Gerardo] |
13:12 | ballabio |
configure.old
1.5 install/Makefile 1.4 install/README.install 1.2 install/moduledep.c 1.4 install/shdep 1.11 install/sizeof.c 1.6 | shdep no longer needed, use makedeps.sh for dependencies [Gerardo] |
10:52 | ballabio |
README.configure
1.3 | revised and updated to reflect current configure [Gerardo] |
08:31 | giannozz |
README.install
1.7 TODO 1.44 | par2.x => fpmd.x ; update |
08:30 | giannozz |
PH/Makefile
1.74 | Duplicated entries removed |
2004-09-07 | |||
15:10 | sbraccia |
Doc/ChangeLog
1.17 | [no log message] |
15:06 | sbraccia |
Gamma/Makefile
1.75 PH/Makefile 1.73 PW/Makefile 1.73 PW/complex_diis_module.f90 1.1 PW/diis_base.f90 1.1 PW/diis_module.f90 1.9 PW/real_diis_module.f90 1.1 | File diis_module splitted in three separate files, each containing a module with the same name. Fixed some severe bugs. C.S. |
09:11 | ballabio |
configure
1.57 configure.ac 1.39 install/configure 1.57 install/configure.ac 1.39 | don't try f77 as f90, won't work anyway [Gerardo] |
08:46 | giannozz |
examples/README
1.5 examples/example19/README 1.2 examples/example19/run_example 1.3 examples/example20/README 1.2 examples/example20/run_example 1.3 examples/example21/README 1.2 examples/example21/run_example 1.5 | par2.x => fpmd.x |
2004-09-06 | |||
16:26 | giannozz |
Doc/ChangeLog
1.16 Doc/manual.tex 1.22 | Minor corrections |
15:52 | ballabio |
Makefile
1.74 | changed name par2.x to fpmd.x [Gerardo] |
15:46 | ballabio |
Doc/README
1.3 Doc/refman.tex 1.2 | small modifications [Gerardo] |
14:28 | giannozz |
examples/example09/run_example
1.4 | oops.. |
10:20 | giannozz |
examples/example24/reference/quartz.efg.in
1.2 examples/example24/reference/quartz.scf.in 1.2 | Removed |
09:42 | giannozz |
examples/example09/run_example
1.3 examples/example09/reference/sih4.dyn.out 1.1 | Added test on dynmat,x |
2004-09-04 | |||
09:42 | kokalj |
GUI/PWgui/VERSION
1.5 | [no log message] |
08:36 | kokalj |
GUI/PWgui/INSTALL
1.5 GUI/PWgui/README 1.3 | [no log message] |
08:31 | kokalj |
GUI/PWgui/ChangeLog
1.8 GUI/PWgui/NEWS 1.4 GUI/PWgui/THANKS 1.2 GUI/PWgui/VERSION 1.4 | - update for PWscf 2.1 |
08:15 | kokalj |
GUI/PWgui/modules/pp/pp-event.tcl
1.2 GUI/PWgui/modules/pp/pp.tcl 1.2 | - update for PWscf 2.1 |
08:14 | kokalj |
GUI/PWgui/modules/pw/commands.tcl
1.3 GUI/PWgui/modules/pw/pw-help.tcl 1.4 | - adding support for "intermediate_image" |
08:12 | kokalj |
GUI/PWgui/modules/pw/pw-event.tcl
1.4 | - adding support for "intermediate_image" - adding support for "CONSTRAINTS" card - disabling the unused variables |
08:08 | kokalj |
GUI/PWgui/modules/pw/pw.tcl
1.5 | - adding support for "intermediate_image" - grouping the unused variables |
08:01 | kokalj |
GUI/Guib/ChangeLog
1.8 | [no log message] |
08:01 | kokalj |
GUI/Guib/lib/tkUtils.tcl
1.4 | a widgetName proc is now a bit faster |
07:58 | kokalj |
GUI/Guib/src/table.itcl
1.2 | the _loadDataCmd command is now evaluated as "eval", the _loadDataCmd cab be now of form "cmd arg arg ..." |
07:57 | kokalj |
GUI/Guib/src/save.itcl
1.2 GUI/Guib/src/tclIndex 1.4 | [no log message] |
07:56 | kokalj |
GUI/Guib/src/moduleObj.itcl
1.5 | - adding a "scriptvar" support - adding _getAfterMappedWidget method (does not work properly yet) |
07:53 | kokalj |
GUI/Guib/src/build.itcl
1.3 GUI/Guib/src/guib-keywords-def.tcl 1.2 GUI/Guib/src/guibKeywords.itcl 1.3 | adding a "scriptvar" support |
2004-09-03 | |||
12:56 | giannozz |
pwtools/dynmat.f90
1.8 | More sensible variable names |
12:54 | ballabio |
examples/environment_variables
1.5 | removed instruction to "make links" [Gerardo] |
11:28 | sbraccia |
PW/input.f90
1.93 | Fixed a bug in constrained dynamics. C.S. |
10:57 | ballabio |
Makefile
1.73 README.install 1.6 Doc/manual.tex 1.21 | make (very)clean must not remove bin/ [Gerardo] |
10:44 | ballabio |
README.install
1.5 Doc/manual.tex 1.20 | completed merge of manual and README.install [Gerardo] |
07:54 | kokalj |
GUI/PWgui/sys_utils/publish.sh
1.1 | a utility for putting PWgui on the web |
07:52 | kokalj |
GUI/Guib/lib/tclIndex
1.3 GUI/Guib/lib/tclUtils.tcl 1.6 GUI/Guib/lib/tkUtils.tcl 1.3 GUI/Guib/ChangeLog 1.7 GUI/Guib/NEWS 1.4 | [no log message] |
07:48 | kokalj |
GUI/PWgui/ChangeLog
1.7 GUI/PWgui/TODO 1.4 GUI/Guib/src/open.itcl 1.4 GUI/Guib/src/moduleObj.itcl 1.4 | [no log message] |
05:59 | sbraccia |
Modules/path_base.f90
1.11 | Fixed the same bug already fixed some days ago. C.S. |
2004-09-02 | |||
17:46 | ballabio |
PP/Makefile
1.80 PW/Makefile 1.72 pwtools/Makefile 1.41 upftools/Makefile 1.12 | oops... [Gerardo] |
17:08 | ballabio |
Makefile
1.72 | oops... [Gerardo] |
17:07 | ballabio |
Makefile
1.71 CPV/Makefile 1.29 D3/Makefile 1.70 Gamma/Makefile 1.74 PH/Makefile 1.72 PP/Makefile 1.79 PW/Makefile 1.71 PWCOND/Makefile 1.39 atomic/Makefile 1.6 pwtools/Makefile 1.40 upftools/Makefile 1.11 | cleanup and some reorganization [Gerardo] |
17:05 | ballabio |
README.install
1.4 Doc/manual.tex 1.19 | Syncronized manual.tex with README.install manual.tex needs more tweaking, I'm doing it tomorrow [Gerardo] |
15:48 | ballabio |
upftools/Makefile
1.10 upftools/fpmd2upf.f90 1.4 | replicated code caused problems with dependencies, fixed [Gerardo] |
15:13 | giannozz |
Doc/ChangeLog
1.15 | Update |
14:38 | ballabio |
README.install
1.3 | update and cleanup [Gerardo] |
14:20 | giannozz |
CPV/cpr.f90
1.51 | Incorrect format fixed |
14:01 | dalcorso |
Doc/ChangeLog
1.14 PW/compute_dip.f90 1.11 | Bug fix: The dipole correction was not working with a non-tetragonal cell. (Contributed by N. Bonini). |
13:20 | sbraccia |
examples/example17/reference/H2+H.dat
1.4 examples/example17/reference/H2+H.out 1.4 examples/example17/reference/H2+H.path 1.2 examples/example17/reference/asymmetric_H2+H.axsf 1.4 examples/example17/reference/asymmetric_H2+H.dat 1.4 examples/example17/reference/asymmetric_H2+H.int 1.4 examples/example17/reference/asymmetric_H2+H.out 1.4 examples/example17/reference/asymmetric_H2+H.path 1.2 examples/example17/reference/asymmetric_H2+H.xyz 1.4 examples/example17/reference/symmetric_H2+H.dat 1.4 examples/example17/reference/symmetric_H2+H.out 1.4 examples/example17/reference/symmetric_H2+H.path 1.2 | Example updated. C.S. |
13:19 | sbraccia |
Modules/path_base.f90
1.10 Modules/path_io_routines.f90 1.9 | Some "cosmetic" modifications to string method dynamics. C.S. |
12:44 | fabris |
examples/example22/reference/pt.nscf.out
1.3 examples/example22/reference/pt.scf.out 1.3 | updated reference files for example22. S.F. |
12:44 | fabris |
examples/example13/reference/o2.relax.out
1.2 examples/example13/reference/cu.band.out 1.2 examples/example13/reference/cu.cg.out 1.2 examples/example13/reference/cu.diis.out 1.2 examples/example13/reference/cu.scf.out 1.2 examples/example13/reference/fe.angl.out 1.2 examples/example13/reference/fe.band.out 1.2 examples/example13/reference/fe.pen.out 1.2 examples/example13/reference/fe.scf.out 1.2 examples/example13/reference/ni.band.out 1.2 examples/example13/reference/ni.scf.out 1.2 | updated reference files for example13. S.F. |
12:42 | fabris |
examples/example12/reference/AlwireH.cond.out
1.2 examples/example12/reference/AlwireH.scf.out 1.2 examples/example12/reference/al.cond.out 1.2 examples/example12/reference/al.scf.out 1.2 examples/example12/reference/alwire.cond.out 1.2 examples/example12/reference/alwire.scf.out 1.2 examples/example12/reference/bands.al.co 1.2 examples/example12/reference/bands.al.im 1.2 examples/example12/reference/bands.alwire.im 1.2 examples/example12/reference/bands.alwire.re 1.2 examples/example12/reference/bands.ni_down.im 1.2 examples/example12/reference/ni.cond.out 1.2 examples/example12/reference/ni.scf.out 1.2 | updated reference files for example12 S.F. |
12:29 | ballabio |
configure
1.56 configure.ac 1.38 install/configure 1.56 install/configure.ac 1.38 | added support for efc (alias ifort) [Gerardo] |
08:11 | sbraccia |
Doc/INPUT_PW
1.5 | Doc updated. C.S. |
08:10 | sbraccia |
GUI/PWgui/modules/pw/pw-event.tcl
1.3 GUI/PWgui/modules/pw/pw-help.tcl 1.3 GUI/PWgui/modules/pw/pw.tcl 1.4 | GUI has been updated to the new version of pwscf. C.S. |
2004-09-01 | |||
17:59 | giannozz |
pwtools/dynmat.f90
1.7 | Calculation of Raman cross sections |
17:56 | giannozz |
Makefile
1.70 README.install 1.2 | "make"makes linkns as well |
17:55 | giannozz |
Doc/ChangeLog
1.13 Doc/manual.tex 1.18 | Doc update |
14:18 | ballabio |
examples/postdiff.awk
1.7 examples/prediff.awk 1.8 | small fix [Gerardo] |
10:32 | ballabio |
configure
1.55 configure.ac 1.37 install/configure 1.55 install/configure.ac 1.37 | small fix for Mac [Gerardo] |
08:59 | sbraccia |
flib/error.f90
1.11 | The error message is no longer written on /dev/stderr (on linux clusters), but only on unit *. C.S. |
08:56 | cazzato |
flib/blas.f
1.7 | missing ZSYRK and ZSYR2K subroutines added to the local copy of blas |
2004-08-31 | |||
16:25 | ballabio |
Doc/manual.tex
1.17 | more little cosmetic changes [Gerardo] |
14:50 | ballabio |
Doc/manual.tex
1.16 | cosmetic changes (eliminate "overfull hbox"'s) [Gerardo] |
07:30 | sbraccia |
Modules/path_base.f90
1.9 Modules/path_io_routines.f90 1.8 | Again path code cleanup. C.S. |
2004-08-30 | |||
20:04 | giannozz |
README.cvs
1.3 | Minor correction |
12:18 | ballabio |
configure
1.54 configure.ac 1.36 install/configure 1.54 install/configure.ac 1.36 | improved check for blas [Gerardo] |
07:29 | sbraccia |
Modules/path_base.f90
1.8 Modules/path_io_routines.f90 1.7 | Some cleanup of the code and fixed a small bug in the prefix.dat file. C.S. |
2004-08-27 | |||
14:33 | sbraccia |
Doc/manual.tex
1.15 | Other updates. C.S. |
14:23 | giannozz |
TODO
1.43 Doc/ChangeLog 1.12 Doc/INPUT_PW 1.4 Doc/INPUT_RAM 1.3 Doc/manual.tex 1.14 | Documentation update |
10:34 | cavazzon |
Modules/cp_fpmd.f90
1.2 Modules/fft_base.f90 1.19 | - ifort complains about using a data structure from a module without using its datatype definition |
10:20 | cavazzon |
CPV/cplib.f90
1.71 CPV/cpr.f90 1.50 CPV/cpr_mod.f90 1.5 CPV/cprsub.f90 1.41 CPV/input.f90 1.33 CPV/modules.f90 1.33 CPV/para.f90 1.27 CPV/redis.f90 1.3 CPV/restart.f90 1.35 CPV/smcp.f90 1.6 CPV/smd.f90 1.5 CPV/smd_modules.f90 1.3 CPV/smlam.f90 1.3 CPV/wannier.f90 1.3 CPV/wf.f90 1.7 Modules/Makefile 1.36 Modules/cell_base.f90 1.15 Modules/constants.f90 1.10 Modules/control_flags.f90 1.24 Modules/cp_fpmd.f90 1.1 Modules/griddim.f90 1.2 Modules/input_parameters.f90 1.45 Modules/ions_base.f90 1.10 Modules/printout_base.f90 1.1 Modules/read_namelists.f90 1.50 Modules/recvec.f90 1.11 | - more mergings between CP and FPMD - initialization (both code uses the same ggen) - now FPMD initializes the small-boxes too (required for untrasoft pseudo) - print out |
09:00 | deinzer |
PH/zstar_eu.f90
1.17 | writting Z* in proper way |
08:51 | sbraccia |
Makefile
1.69 | Some version of make does not appreciate comments on a command line. C.S. |
08:29 | sbraccia |
PW/cegterg.f90
1.17 PW/regterg.f90 1.8 | Some compilers complain for double colon after EXTERNAL. C.S. |
08:26 | sbraccia |
include/f_defs.h
1.4 | Fixed a couple of bugs and added missing definitions for unix-ALPHA. C.S. |
2004-08-26 | |||
17:26 | deinzer |
examples/example15/README
1.2 examples/example15/run_example 1.4 examples/example15/reference/alas.drhoe_e1 1.2 examples/example15/reference/alas.drhoe_e2 1.2 examples/example15/reference/alas.drhoe_e3 1.2 examples/example15/reference/alas.drhou 1.2 examples/example15/reference/alas.nscf.out 1.2 examples/example15/reference/alas.phA.out 1.2 examples/example15/reference/alas.phE.out 1.2 examples/example15/reference/alas.ram 1.2 examples/example15/reference/alas.ram.atom 1.2 examples/example15/reference/alas.ram.both 1.2 examples/example15/reference/alas.ram.elf 1.2 examples/example15/reference/alas.ram.no_r 1.2 examples/example15/reference/alas.ram.out 1.2 examples/example15/reference/alas.scf.out 1.2 examples/example15/reference/alas.sus 1.2 | Updating example15 |
17:00 | sbraccia |
Doc/INPUT_PW
1.3 | Update. C.S. |
16:29 | giannozz |
pwtools/dynmat.f90.new
1.2 | [no log message] |
16:18 | giannozz |
Modules/read_namelists.f90
1.49 PH/phonon.f90 1.25 | Fixed compilation problem in phonon (parallel) Re-fixed bad initialization of startingpot with calculation='raman' |
14:19 | deinzer |
PH/openfilq.f90
1.13 PH/phonon.f90 1.24 D3/openfild3.f90 1.9 | small modifications in saving fildrho |
12:15 | sbraccia |
Modules/path_formats.f90
1.3 | Added units in SMD errors. C.S. |
11:17 | sbraccia |
GUI/PWgui/doc/pwdocs/Makefile
1.2 | Makefile updated. C.S. |
09:33 | giannozz |
Doc/ChangeLog
1.11 PP/stm.f90 1.17 examples/README 1.4 examples/example03/run_example 1.3 pseudo/CUS.RRKJ3.UPF 1.3 pwtools/rigid.f90 1.9 | Misc small changes |
09:07 | giannozz |
examples/example16/reference/AlAs110+1.0
1.2 examples/example16/reference/AlAs110+1.0eV.ps 1.2 examples/example16/reference/AlAs110-1.0 1.2 examples/example16/reference/AlAs110-1.0eV.ps 1.2 examples/example16/reference/AlAs110.pp_stm+.out 1.2 examples/example16/reference/AlAs110.pp_stm-.out 1.2 examples/example16/reference/AlAs110re.nonscf.out 1.2 examples/example16/reference/AlAs110re.scf.out 1.2 examples/example16/reference/AlAsresm+1.0 1.2 examples/example16/reference/AlAsresm-1.0 1.2 | Example 16 |
08:36 | sbraccia |
Modules/path_base.f90
1.7 | Small bug fixed. C.S. |
2004-08-25 | |||
16:44 | giannozz |
Gamma/Makefile
1.73 Gamma/README 1.3 Gamma/phcg.f90 1.1 Gamma/raman.f90 1.23 | Old Raman code renamed to avoid confusion |
12:57 | sbraccia |
Modules/path_base.f90
1.6 Modules/path_variables.f90 1.2 | Fixed a bug in the definition of the tangent in the fourier string method dynamics. C.S. |
09:54 | giannozz |
D3/Makefile
1.69 Doc/ChangeLog 1.10 PP/Makefile 1.78 PWCOND/Makefile 1.38 examples/example10/reference/BP.out 1.2 examples/example10/reference/chg.out 1.2 examples/example11/reference/O.out 1.2 examples/example11/reference/O_gamma.out 1.1 examples/example11/reference/al.out 1.2 | Makefiles and examples updated |
08:23 | sbraccia |
PW/constraints_module.f90
1.6 PW/input.f90 1.92 PW/move_ions.f90 1.31 | Fixed some errors in constrained dynamics. "Fixed atoms" and explicit constraints are now compatible when they do not involve the same atoms. C.S. |
2004-08-24 | |||
16:14 | giannozz |
Doc/ChangeLog
1.9 Doc/manual.tex 1.13 | [no log message] |
15:27 | giannozz |
examples/example09/reference/sih4.nm.out
1.2 examples/example09/reference/sih4.scf.out 1.2 | [no log message] |
15:16 | giannozz |
examples/example08/run_example
1.4 examples/example08/reference/ni.dos 1.2 examples/example08/reference/ni.dos.out 1.2 examples/example08/reference/ni.dos2.out 1.2 examples/example08/reference/ni.pdos.out 1.2 examples/example08/reference/ni.pdos_atm#1(Ni)_wfc#1(s) 1.2 examples/example08/reference/ni.pdos_atm#1(Ni)_wfc#2(d) 1.2 examples/example08/reference/ni.pdos_tot 1.2 examples/example08/reference/ni.scf.out 1.2 | Example 8 updated |
15:04 | giannozz |
examples/example07/reference/al.elph.out
1.2 examples/example07/reference/al.nscf.out 1.2 examples/example07/reference/al.nscf2.out 1.2 examples/example07/reference/al.ph.out 1.2 examples/example07/reference/al.scf.out 1.2 | Example 7 updated |
14:19 | giannozz |
examples/example06/reference/alas.dynG
1.2 examples/example06/reference/alas.freq 1.2 examples/example06/reference/alas.nscf.out 1.2 examples/example06/reference/alas.ph.out 1.2 examples/example06/reference/alas.phG.out 1.2 examples/example06/reference/alas.phdos 1.2 examples/example06/reference/alas.scf.out 1.2 examples/example06/reference/alas444.fc 1.2 examples/example06/reference/dyn.-0.25,-.25,0.25 1.2 examples/example06/reference/dyn.-0.25,-.25,0.75 1.2 examples/example06/reference/dyn.-0.50,-.50,0.50 1.2 examples/example06/reference/dyn.-0.50,-.50,1.00 1.2 examples/example06/reference/dyn.-0.50,0.00,1.00 1.2 examples/example06/reference/dyn.0.00,0.00,0.50 1.2 examples/example06/reference/dyn.0.00,0.00,1.00 1.2 examples/example06/reference/matdyn.modes 1.2 examples/example06/reference/q2r.out 1.2 | Example 6 updated |
13:57 | giannozz |
examples/example05/reference/si.band.out
1.2 examples/example05/reference/si.bands.out 1.2 examples/example05/reference/si.chdens.out 1.2 examples/example05/reference/si.pp_rho.out 1.2 examples/example05/reference/si.scf.out 1.2 | Example 5 updated |
13:50 | giannozz |
examples/example04/reference/si.md2.out
1.2 examples/example04/reference/si.md2_G3X.out 1.2 examples/example04/reference/si.md8.out 1.2 | Example 4 updated |
12:51 | giannozz |
examples/example03/reference/al001.mm.out
1.2 examples/example03/reference/al001.rx.out 1.2 examples/example03/reference/co.rx.out 1.2 | Example 3 updated |
10:45 | giannozz |
examples/example02/reference/c.phG.out
1.2 examples/example02/reference/c.scf.out 1.2 examples/example02/reference/ni.nscf.out 1.2 examples/example02/reference/ni.phX.out 1.2 examples/example02/reference/ni.scf.out 1.2 examples/example02/reference/si.nscfX.out 1.2 examples/example02/reference/si.nscfXsingle.out 1.2 examples/example02/reference/si.phG.out 1.2 examples/example02/reference/si.phX.out 1.2 examples/example02/reference/si.phXsingle.out 1.2 examples/example02/reference/si.scf.out 1.2 | Example 2 updated |
10:22 | giannozz |
examples/example01/reference/al.band.cg.out
1.2 examples/example01/reference/al.band.david.out 1.2 examples/example01/reference/al.scf.cg.out 1.2 examples/example01/reference/al.scf.david.out 1.2 examples/example01/reference/cu.band.cg.out 1.2 examples/example01/reference/cu.band.david.out 1.2 examples/example01/reference/cu.scf.cg.out 1.2 examples/example01/reference/cu.scf.david.out 1.2 examples/example01/reference/ni.band.cg.out 1.2 examples/example01/reference/ni.band.david.out 1.2 examples/example01/reference/ni.scf.cg.out 1.2 examples/example01/reference/ni.scf.david.out 1.2 examples/example01/reference/si.band.cg.out 1.2 examples/example01/reference/si.band.david.out 1.2 examples/example01/reference/si.scf.cg.out 1.2 examples/example01/reference/si.scf.david.out 1.2 | Example 1 updated |
09:22 | giannozz |
CPV/restart.f90
1.34 | compilation problem, kunit appearing twice |
07:50 | sbraccia |
Modules/path_base.f90
1.5 Modules/path_io_routines.f90 1.6 | Fixed a bug in the way the prefix.dat file was written. Cleanup of debug code. C.S. |
2004-08-23 | |||
11:15 | sbraccia |
Modules/path_io_routines.f90
1.5 Modules/path_opt_routines.f90 1.2 | Minor bugs corrected. C.S. |
09:47 | giannozz |
flib/Makefile
1.29 | Minor mac os-x fix |
08:41 | sbraccia |
PW/compute_scf.f90
1.19 | The wrong unit was flushed. C.S. |
07:13 | sbraccia |
PW/compute_scf.f90
1.18 | "#include "f_defs.h"" was missing. C.S. |
06:50 | sbraccia |
Modules/clocks.f90
1.11 Modules/io_global.f90 1.5 Modules/mp_global.f90 1.4 Modules/path_base.f90 1.4 Modules/path_io_routines.f90 1.4 Modules/read_cards.f90 1.29 PW/close_files.f90 1.5 PW/compute_scf.f90 1.17 PW/init_pool.f90 1.8 PW/init_run.f90 1.14 PW/input.f90 1.91 PW/para.f90 1.11 PW/potinit.f90 1.19 PW/setup.f90 1.42 PW/startup.f90 1.29 | Fixed several bugs in the routines for "path-optimization": "reset_vel" input variable was read but not used parallelization on images was not properly working clueanup in the way ATOMIC_POSITIONS card is read. C.S. |
2004-08-20 | |||
16:50 | ballabio |
Doc/manual.tex
1.12 | [no log message] |
16:33 | ballabio |
Doc/CREDITS
1.3 Doc/manual.tex 1.11 | Syncronized manual with CREDITS file [Gerardo] |
15:04 | profeta |
atomic_doc/pseudo-gen/AAREADME
1.2 atomic_doc/pseudo-gen/si_nc.in 1.1 atomic_doc/pseudo-gen/si_nc_paw.in 1.1 atomic_doc/pseudo-gen/test.job 1.3 atomic_doc/pseudo-gen/reference/Si.recon 1.1 atomic_doc/pseudo-gen/reference/SiPBE_nc 1.1 atomic_doc/pseudo-gen/reference/si_nc.out 1.1 atomic_doc/pseudo-gen/reference/si_nc_paw.out 1.1 | Add exemple on Si for the generation of pseudopotentials and reconstruction file for PAW calculation |
13:53 | profeta |
pseudo/O.recon
1.1 pseudo/OPBE_nc.UPF 1.1 pseudo/Si.recon 1.1 pseudo/SiPBE_nc.UPF 1.1 | necessary pseudopotential files (and reconstruction wavefunctions) for example 24 |
13:52 | profeta |
examples/README
1.3 examples/example24/README 1.1 examples/example24/run_example 1.1 examples/example24/reference/quartz.efg.in 1.1 examples/example24/reference/quartz.efg.out 1.1 examples/example24/reference/quartz.scf.in 1.1 examples/example24/reference/quartz.scf.out 1.1 | Add example24: electric field gradient tensor calculation with PAW reconstruction on quartz Quadrupolar parameters of NMR experiments |
13:46 | profeta |
makedeps.sh
1.10 install/makedeps.sh 1.10 | add Nmr directory |
13:43 | profeta |
Makefile
1.68 | Add efg.x in make links |
13:15 | ballabio |
configure
1.53 configure.ac 1.35 make.sys.in 1.10 install/configure 1.53 install/configure.ac 1.35 install/make.sys.in 1.10 | bugfix for configure on AIX [Gerardo] |
09:56 | ballabio |
Doc/manual.tex
1.10 | reordered subsections of "Installation" section enlarged title, didn't fit any more in a single page anyway [Gerardo] |
09:37 | ballabio |
Doc/cpmanual.tex
1.2 Doc/manual.tex 1.9 | pasted CP manual into PWscf manual as section "Using FPMD and CP" changed title to "User's Guide to ESPRESSO" replaced "PWscf" with "ESPRESSO" where appropriate other minor changes [Gerardo] |
08:52 | sbraccia |
flib/error.f90
1.10 | Added a check on the existence of /dev/stderr (used when _PARA and __LINUX are defined). C.S. |
08:34 | sbraccia |
Doc/manual.tex
1.8 | Updated the BFGS-Troubleshooting section. C.S. |
2004-08-19 | |||
16:45 | sbraccia |
pwtools/path_int.f90
1.10 | Fixed a wrong dependency. C.S. |
16:44 | sbraccia |
PW/diis_module.f90
1.8 | Removed tabulators. (CS) |
16:32 | sbraccia |
CPV/neb_routines.f90
1.8 Modules/formats.f90 1.9 Modules/io_routines.f90 1.16 Modules/minimization_routines.f90 1.8 Modules/neb_base.f90 1.27 Modules/neb_variables.f90 1.10 Modules/path_base.f90 1.3 examples/example17/reference/H2+H.neb 1.3 examples/example17/reference/asymmetric_H2+H.neb 1.3 examples/example17/reference/symmetric_H2+H.neb 1.3 | Removed unused files. Added a mode dependent time step for "fourier-smd". C.S. |
16:24 | sbraccia |
Doc/ChangeLog
1.8 | [no log message] |
16:22 | sbraccia |
PW/cegterg.f90
1.16 PW/diis_module.f90 1.7 PW/regterg.f90 1.7 | DIIS: fixed some bugs in the diis procedure. Performance issue still to be addressed. Davidson: minor cleanup C.S. |
15:38 | ballabio |
examples/environment_variables
1.4 | changed default path from $HOME/O-sesame to $HOME/espresso [Gerardo] |
15:10 | ballabio |
Doc/MANUAL.FPMD-CP
1.3 Doc/cpmanual.tex 1.1 | translated FPMD/CP manual to LaTeX [Gerardo] |
14:18 | ballabio |
Doc/manual.tex
1.7 | more small changes [Gerardo] |
14:13 | profeta |
PP/efg.f90
1.15 | Some typos corrected in the printing of the different tensors add units to final results Correct the sign of off-diagonal terms |
13:30 | giannozz |
Doc/ChangeLog
1.7 Doc/MANUAL.FPMD-CP 1.2 Doc/manual.tex 1.6 | Manual update |
2004-08-18 | |||
18:30 | giannozz |
include/f_defs.h
1.3 | Mac OS-X fix for flush (courtesy of Pascal Thibadeau) |
16:53 | sbraccia |
Modules/path_base.f90
1.2 Modules/path_io_routines.f90 1.3 PW/pwscf.f90 1.28 PW/stop_pw.f90 1.18 | Fixed a compilation problem (PWNC). C.S. |
16:31 | sbraccia |
examples/example17/run_example
1.4 examples/example17/reference/H2+H.axsf 1.3 examples/example17/reference/H2+H.dat 1.3 examples/example17/reference/H2+H.int 1.3 examples/example17/reference/H2+H.out 1.3 examples/example17/reference/H2+H.xyz 1.3 examples/example17/reference/asymmetric_H2+H.axsf 1.3 examples/example17/reference/asymmetric_H2+H.dat 1.3 examples/example17/reference/asymmetric_H2+H.int 1.3 examples/example17/reference/asymmetric_H2+H.out 1.3 examples/example17/reference/asymmetric_H2+H.xyz 1.3 examples/example17/reference/symmetric_H2+H.axsf 1.3 examples/example17/reference/symmetric_H2+H.dat 1.3 examples/example17/reference/symmetric_H2+H.int 1.3 examples/example17/reference/symmetric_H2+H.out 1.3 examples/example17/reference/symmetric_H2+H.xyz 1.3 examples/example17/reference/H2+H.path 1.1 examples/example17/reference/asymmetric_H2+H.path 1.1 examples/example17/reference/symmetric_H2+H.path 1.1 | Example of neb-calculations updated. C.S. |
16:22 | giannozz |
D3/Makefile
1.68 Doc/ChangeLog 1.6 Gamma/Makefile 1.72 PH/Makefile 1.71 PP/Makefile 1.77 PWCOND/Makefile 1.37 pwtools/Makefile 1.39 | More compilation problems |
16:11 | sbraccia |
Modules/path_formats.f90
1.2 | g95 doesn't like format "X" => "1X" |
16:11 | giannozz |
Gamma/Makefile
1.71 PH/Makefile 1.70 | Compilation problems |
16:05 | sbraccia |
Doc/ChangeLog
1.5 Doc/INPUT_PW 1.2 | [no log message] |
16:04 | giannozz |
Modules/path_io_routines.f90
1.2 | g95 doesn't like format "X" => "1X" |
15:53 | sbraccia |
Modules/Makefile
1.35 Modules/control_flags.f90 1.23 Modules/input_parameters.f90 1.44 Modules/io_files.f90 1.13 Modules/path_base.f90 1.1 Modules/path_formats.f90 1.1 Modules/path_io_routines.f90 1.1 Modules/path_opt_routines.f90 1.1 Modules/path_variables.f90 1.1 Modules/read_namelists.f90 1.48 CPV/Makefile 1.28 CPV/compute_scf.f90 1.5 CPV/cprstart.f90 1.15 CPV/path_routines.f90 1.1 Modules/read_cards.f90 1.28 PW/Makefile 1.70 PW/compute_scf.f90 1.16 PW/electrons.f90 1.50 PW/input.f90 1.90 PW/pwscf.f90 1.27 PW/stop_pw.f90 1.17 | NEB code reorganization. All the routines involved in "path" optimization are grouped into modules starting with "path_". The output has been slightly restyled. In the pwscf code (only) has been implemented a version of the string method (calculation='smd') in which the path is represented in Fourier components and the optimization procedure is done on these components (still to be optimized, but working). C.S. |
15:44 | ballabio |
Doc/manual.tex
1.5 | small updates [Gerardo] |
10:50 | ballabio |
examples/README
1.2 examples/example18/README 1.1 examples/example19/README 1.1 examples/example20/README 1.1 examples/example21/README 1.1 | missing README added [Gerardo] |
10:45 | giannozz |
PW/input.f90
1.89 | 'dispersions' no longer used |
10:36 | sbraccia |
Modules/bfgs_module.f90
1.33 | Interpolation of the "accepted" bfgs step disabled (not yet safe). C.S. |
2004-08-17 | |||
20:02 | giannozz |
upftools/read_upf.f90
1.6 pwtools/dist.f 1.10 | "matches" and "capital" are in flib now |
15:46 | giannozz |
Doc/CREDITS
1.2 Doc/ChangeLog 1.4 Doc/README 1.2 Doc/manual.tex 1.4 | Documentation update |
13:16 | giannozz |
Modules/read_namelists.f90
1.47 | Initialization of startingpot in the "raman" case fixed |
2004-08-16 | |||
09:34 | sbraccia |
PW/gradcorr.f90
1.10 | The fix for the problem "PBE on hydrogen atom" (see commit 10-05-2004) has been moved from gradcorr.f90 to lsda_functionals.f90 so that both the pwscf and the atomic code share the same fix. C.S. |
09:27 | degironc |
PW/lsda_functionals.f90
1.8 | [no log message] |
2004-08-13 | |||
14:51 | giannozz |
Doc/ChangeLog
1.3 Doc/INPUT_PH 1.2 Doc/INPUT_RAM 1.2 Gamma/raman.f90 1.22 examples/example15/run_example 1.3 | Documentation for Raman updated |
2004-08-12 | |||
15:48 | giannozz |
Modules/io_routines.f90
1.15 PW/readnewvan.f90 1.15 | g95 fix |
09:08 | giannozz |
Doc/ChangeLog
1.2 Doc/manual.tex 1.3 install/Make.alpha 1.14 install/Make.alphaMPI 1.16 install/Make.altix 1.2 install/Make.beo_ifc 1.21 install/Make.beowulf 1.16 install/Make.cygwin 1.3 install/Make.fujitsu 1.11 install/Make.hitachi 1.12 install/Make.hp 1.5 install/Make.hpMPI 1.3 install/Make.ia64 1.2 install/Make.ibm 1.11 install/Make.ibmsp 1.17 install/Make.irix 1.4 install/Make.origin 1.15 install/Make.pc_abs 1.13 install/Make.pc_ifc 1.20 install/Make.pc_lahey 1.6 install/Make.pc_pgi 1.14 install/Make.sun 1.12 install/Make.sunmpi 1.14 install/Make.sxcross 1.11 install/Make.t3e 1.14 | Manual update and cleanup; added RANLIB=echo to old Make.* |
2004-08-10 | |||
18:04 | ballabio |
Doc/democritos.eps
1.1 Doc/manual.tex 1.2 Doc/pwscf.eps 1.1 | added postscript figures found how to make both latex and pdflatex happy (just write the file name with no extension and provide both postscript and PNG) various reformatting and cleanup of the manual (no more "overfull hbox"'s) [Gerardo] |
2004-08-09 | |||
16:43 | giannozz |
release.sh
1.4 | oops... |
16:35 | giannozz |
INSTALL
1.18 Makefile 1.67 README 1.17 README.cvs 1.2 README.install 1.1 TODO 1.42 configure 1.52 configure.ac 1.34 make.sys.in 1.9 release.sh 1.3 CPV/cpr.f90 1.49 CPV/neb_routines.f90 1.7 Doc/BUGS 1.1 Doc/CREDITS 1.1 Doc/ChangeLog 1.1 Doc/ChangeLog.cp 1.1 Doc/ChangeLog.pw 1.1 Doc/INPUT.HOWTO 1.1 Doc/INPUT_CHDENS 1.1 Doc/INPUT_CP 1.1 Doc/INPUT_D3 1.1 Doc/INPUT_EFG 1.1 Doc/INPUT_FPMD 1.1 Doc/INPUT_Gamma 1.1 Doc/INPUT_NC 1.1 Doc/INPUT_PH 1.1 Doc/INPUT_PP 1.1 Doc/INPUT_PROJWFC 1.1 Doc/INPUT_PW 1.1 Doc/INPUT_PWCOND 1.1 Doc/INPUT_RAM 1.1 Doc/MANUAL.FPMD-CP 1.1 Doc/README 1.1 Doc/democritos.png 1.1 Doc/manual.tex 1.1 Doc/pwscf.png 1.1 Doc/refman.tex 1.1 clib/Makefile 1.9 examples/example05/README 1.2 flib/Makefile 1.28 include/c_defs.h 1.2 include/defs.h.README 1.3 include/f_defs.h 1.2 install/README.install 1.1 install/configure 1.52 install/configure.ac 1.34 install/make.sys.in 1.9 | Support for mac-osx added (contributed by Pascal Thibaudeau) Extensive documentation update and reshuffling : pwdocs and cpdocs merged into Doc |
10:12 | sbraccia |
Modules/formats.f90
1.8 Modules/io_routines.f90 1.14 Modules/minimization_routines.f90 1.7 Modules/neb_base.f90 1.26 | NEB restart file modified again: with the current implementation of quick-min pos_old and grad_old need not to be saved in the restart file. Logical variables for reset_vel and forzen images have been moved from "ENERGIES, POSITIONS AND GRADIENTS" to "QUICK-MIN FIELDS". Old restart files can be easily converted removing in the "ENERGIES, POSITIONS AND GRADIENTS" field all logical variables and removing all the "QUICK-MIN FIELDS". C.S. |
2004-08-06 | |||
13:02 | giannozz |
Gamma/raman.f90
1.21 | Missing initialization of check_stop |
2004-07-29 | |||
14:03 | ballabio |
Makefile
1.66 | added postprocessor for FPMD converts to XSF, GRD and PDB format [Gerardo] |
2004-07-27 | |||
08:47 | sbraccia |
PW/setup.f90
1.41 | Workaround for a bug of the PGI compiler (5.1-5). C.S. |
06:33 | giannozz |
atomic_doc/pseudo-gen.tex
1.2 | Documentation for pseudopotential generation updated |
06:27 | giannozz |
PP/projwfc.f90
1.31 | Variables in namelist should be degauss, ngauss, not degauss1, ngauss1 |
2004-07-26 | |||
13:28 | sbraccia |
Modules/bfgs_module.f90
1.32 | ouput format updated for the lin_bfgs algorithm too. C.S. |
10:47 | ballabio |
Modules/bfgs_module.f90
1.31 | minuscule change in output format [Gerardo] |
2004-07-24 | |||
09:51 | cavazzon |
CPV/cprsub.f90
1.40 CPV/restart.f90 1.33 CPV/smd.f90 1.4 CPV/wf.f90 1.6 | - few changes in module usage, sort of workaround for ifc 7.1 |
2004-07-23 | |||
12:29 | cavazzon |
CPV/cpr.f90
1.48 CPV/input.f90 1.32 CPV/restart.f90 1.32 CPV/smcp.f90 1.5 | - inputs for string dynamics merged to CP input - very preliminary sort of manual for FPMD/CP codes |
12:24 | sbraccia |
Modules/minimization_routines.f90
1.6 | Fixed a small bug in the way preprocessor flags were used. C.S. |
2004-07-22 | |||
14:09 | dalcorso |
PWCOND/four.f90
1.8 PWCOND/poten.f90 1.4 | 22 Jul 2004 Two bugs fixed. Now PWCOND is working as before. Bugs introduced when 0:ndm => ndmx (23 Apr) and to correct another problem (31 May). (ADC) |
11:16 | sbraccia |
examples/example17/run_example
1.3 examples/example17/reference/H2+H.axsf 1.2 examples/example17/reference/H2+H.dat 1.2 examples/example17/reference/H2+H.int 1.2 examples/example17/reference/H2+H.neb 1.2 examples/example17/reference/H2+H.out 1.2 examples/example17/reference/H2+H.xyz 1.2 examples/example17/reference/asymmetric_H2+H.axsf 1.2 examples/example17/reference/asymmetric_H2+H.dat 1.2 examples/example17/reference/asymmetric_H2+H.int 1.2 examples/example17/reference/asymmetric_H2+H.neb 1.2 examples/example17/reference/asymmetric_H2+H.out 1.2 examples/example17/reference/asymmetric_H2+H.xyz 1.2 examples/example17/reference/symmetric_H2+H.axsf 1.2 examples/example17/reference/symmetric_H2+H.dat 1.2 examples/example17/reference/symmetric_H2+H.int 1.2 examples/example17/reference/symmetric_H2+H.neb 1.2 examples/example17/reference/symmetric_H2+H.out 1.2 examples/example17/reference/symmetric_H2+H.xyz 1.2 | NEB examples updated. C.S. |
07:37 | sbraccia |
Modules/read_namelists.f90
1.46 | Removed a strange initialization (ekin_conv_thr = -1.0d0) that was causing a warning. C.S. |
2004-07-21 | |||
08:02 | sbraccia |
CPV/neb_routines.f90
1.6 Modules/input_parameters.f90 1.43 Modules/neb_base.f90 1.25 Modules/neb_variables.f90 1.9 Modules/read_namelists.f90 1.45 PW/input.f90 1.88 | Removed input variable VEC_scheme (no longer used). C.S. |
2004-07-20 | |||
15:25 | sbraccia |
Modules/io_routines.f90
1.13 Modules/minimization_routines.f90 1.5 Modules/neb_base.f90 1.24 Modules/neb_variables.f90 1.8 pwtools/path_int.f90 1.9 | Fixed some bugs in NEB. Added a new field in the neb restart file.
To use old restart files the following gawk-script can be used: BEGIN{ level = 0 } { if ( $1 == "Image:" ) { print ; if ( $2 > level ) { level = $2 ; getline ; printf "%2s, F \n", $1 ; } } else { print } } C.S. |
14:28 | ballabio |
CPV/compute_scf.f90
1.4 | small bugfix [Gerardo] |
14:01 | ballabio |
examples/example23/reference/h2o.efield.out
1.1 examples/example23/reference/h2o.wannier.out 1.1 | reference data for new example [Gerardo] |
13:59 | ballabio |
examples/example23/README
1.1 examples/example23/run_example 1.1 | New example: CP with Wannier functions (contributed by Manu Sharma) [Gerardo] |
2004-07-19 | |||
17:22 | ballabio |
Modules/bfgs_module.f90
1.30 | reinstantiating output change that got lost somehow [Gerardo] |
17:19 | cavazzon |
CPV/cplib.f90
1.70 CPV/cpr.f90 1.47 CPV/cpr_mod.f90 1.4 CPV/restart.f90 1.31 Modules/cell_base.f90 1.14 Modules/input_parameters.f90 1.42 Modules/read_namelists.f90 1.44 PP/README.WANNIER 1.1 PP/wfdd.f90 1.1 pseudo/H_US.van 1.1 pseudo/O_US.van 1.1 | - further merging of low level subroutine between FPMD and CP ( cell_move in Module/cell_base.f90 ) - More input parameters check in Module/read_namelists - For CP, restart file is saved in working directory like in FPMD and not in output_dir where MD data are saved, this is because usually one keep MD trajectories in home dir. - added pseudopotential for wannier dynamics example - added Wannier postprocessing (from Manu Sharma ) - fixed a small bug for FPMD and 'diis' electron dynamics |
13:36 | sbraccia |
PW/cegterg.f90
1.15 PW/regterg.f90 1.6 | Fixed a small bug added (by me) in a recent commit. C.S. |
09:41 | sbraccia |
Modules/formats.f90
1.7 | Added a digit for the cpu time (neb calculation). C.S. |
09:03 | sbraccia |
pwtools/path_int.f90
1.8 | Fixed an error in the restart format. C.S. |
2004-07-16 | |||
13:25 | sbraccia |
PW/c_bands.f90
1.34 PW/sum_band.f90 1.32 PW/wfcinit.f90 1.22 | Fixed a bug (spotted by Guido) in the diagonalization with occupation-dependent thresholds: now occupations are also computed at the end of the the wfcs initialization so that wg is always initialized. C.S. |
08:55 | ballabio |
PW/dynamics.f90
1.27 | ifort fix removed, compiler has been fixed [Gerardo] |
2004-07-15 | |||
17:14 | ballabio |
examples/postdiff.awk
1.6 examples/prediff.awk 1.7 | cleanup [Gerardo] |
16:01 | sbraccia |
Modules/bfgs_module.f90
1.29 | Several minor bugs fixed in the lbfgs algorithm. Added an, hopefully safe, interpolation for the "step accepted" case of the standard bfgs which can give some speedup in the minimization (it can be disabled commenting a line inside the file). C.S. |
13:41 | ballabio |
PW/dynamics.f90
1.26 examples/prediff.awk 1.6 | more changes in output [Gerardo] |
12:23 | ballabio |
Modules/bfgs_module.f90
1.28 PW/dynamics.f90 1.25 examples/postdiff.awk 1.5 examples/prediff.awk 1.5 | changes in output format [Gerardo] |
10:48 | cavazzon |
CPV/cplib.f90
1.69 CPV/cpr.f90 1.46 CPV/cpr_mod.f90 1.3 Modules/Makefile 1.34 Modules/cell_base.f90 1.13 Modules/control_flags.f90 1.22 Modules/cp_emass.f90 1.1 Modules/ions_base.f90 1.9 | - added module cp_mass (for car-parrinello electronic mass) - cpr.f90 lot of staff moved to subroutines |
2004-07-14 | |||
15:32 | ballabio |
PH/dynmatrix.f90
1.13 examples/postdiff.awk 1.4 examples/prediff.awk 1.4 | again changes in the output [Gerardo] |
15:00 | ballabio |
examples/postdiff.awk
1.3 examples/prediff.awk 1.3 examples/pwdiff.sh 1.3 | updates to reflect changes in output [Gerardo] |
14:58 | ballabio |
PH/phonon.f90
1.23 PH/phqscf.f90 1.11 PH/solve_e.f90 1.24 PH/solve_linter.f90 1.26 | Other small changes in the output [Gerardo] |
14:23 | ballabio |
PH/sym_and_write_zue.f90
1.10 PH/write_epsilon_and_zeu.f90 1.6 | small change in output format [Gerardo] |
13:25 | giannozz |
install/Make.altix
1.1 | Missing file added |
10:21 | ballabio |
configure
1.51 configure.ac 1.33 install/configure 1.51 install/configure.ac 1.33 | added (partial) support for Cray X1 (contributed by Roberto Ansaloni) [Gerardo] |
2004-07-13 | |||
21:09 | giannozz |
atomic/ld1_readin.f90
1.7 atomic/set_rho_core.f90 1.3 | More cleanup |
17:36 | ballabio |
CPV/wf.f90
1.5 | trivial bugfixes [Gerardo] |
17:32 | giannozz |
atomic/all_electron.f90
1.3 atomic/ld1_readin.f90 1.6 atomic/ld1_setup.f90 1.2 atomic/parameters.f90 1.2 atomic/scf.f90 1.2 atomic/set_rho_core.f90 1.2 atomic/write_results.f90 1.3 | Cleanup, indentation, minor things |
17:32 | giannozz |
atomic_doc/ChangeLog
1.4 atomic_doc/INPUT_LD1 1.5 atomic_doc/README 1.4 atomic_doc/pseudo-gen.tex 1.1 | Documentation updated |
17:06 | ballabio |
examples/example21/reference/h2o-32.out
1.2 examples/example21/reference/h2o-64.out 1.1 | regenerated examples [Gerardo] |
2004-07-12 | |||
14:46 | cavazzon |
CPV/Makefile
1.27 CPV/cpr.f90 1.45 CPV/cprstart.f90 1.14 CPV/wannier.f90 1.2 CPV/wfcpr.f90 1.4 | wfcpr.f90 merged into cpr.f90 |
2004-07-10 | |||
18:16 | cavazzon |
CPV/Makefile
1.26 CPV/modules.f90 1.32 CPV/wannier.f90 1.1 CPV/wfcpr.f90 1.3 | a lot of wannier staff moved to separate subroutines, in order to make a single file out of wfcpr.f90 and cpr.f90 |
16:49 | giannozz |
atomic/Makefile
1.5 atomic/compute_phi.f90 1.4 atomic/el_config.f90 1.2 atomic/lderiv.f90 1.3 atomic/lderivps.f90 1.3 | More cleanup |
16:33 | giannozz |
CPV/wf.f90
1.4 | Tabulators removed |
16:15 | giannozz |
CPV/cplib.f90
1.68 CPV/para.f90 1.26 CPV/wf.f90 1.3 | Removed references to nonexistent routines or variables |
2004-07-09 | |||
15:52 | dalcorso |
Makefile
1.65 | Added ld1.x to the list of executables in bin. |
15:50 | sbraccia |
PH/phonon.f90
1.22 PW/pwcom.f90 1.73 | Cleanup and fixes of minor errors in phonon. C.S. |
14:23 | giannozz |
atomic/compute_chi.f90
1.3 atomic/compute_phi.f90 1.3 atomic/gener_pseudo.f90 1.5 atomic/pseudovloc.f90 1.2 atomic/trou.f90 1.2 atomic_doc/ChangeLog 1.3 | Troullier-Martins sort of working, more cleaning |
13:40 | dalcorso |
PW/make_pointlists.f90
1.4 | make_pointlists was not working with very strange atomic positions. small changes in get_locals and report_mag. |
2004-07-08 | |||
15:40 | dalcorso |
atomic_doc/pseudo-gen/pt.in
1.2 atomic_doc/pseudo-gen/reference/Ptrel.RRKJ3.UPF 1.4 atomic_doc/pseudo-gen/reference/pt.out 1.4 | Pt spin-orbit pseudopotential generated with the d8s2 configuration. Slightly more transferable. |
10:23 | giannozz |
Gamma/cg_readin.f90
1.19 Gamma/raman.f90 1.20 PH/phq_readin.f90 1.28 | Some obvious and needed checks were missing from phonon codes |
2004-07-07 | |||
15:23 | cavazzon |
CPV/cplib.f90
1.67 CPV/wf.f90 1.2 CPV/wfcpr.f90 1.2 Modules/read_namelists.f90 1.43 | - New kind of calculation cp-wf added - varius fix for CP with wannier functions, now I'm able to run Sharma examples, but the code is still not fully tested - fix in readpp for pseudo different from UPF |
2004-07-06 | |||
17:21 | giannozz |
atomic/all_electron.f90
1.2 atomic/ascheqlocps.f90 1.2 atomic/compute_chi.f90 1.2 atomic/compute_det.f90 1.2 atomic/compute_phi.f90 1.2 atomic/compute_phipot.f90 1.2 atomic/compute_phius.f90 1.2 atomic/descreening.f90 1.2 atomic/find_qi.f90 1.2 atomic/gener_pseudo.f90 1.4 atomic/intref.f90 1.2 atomic/ld1_readin.f90 1.5 atomic/ld1inc.f90 1.3 atomic/lderiv.f90 1.2 atomic/lderivps.f90 1.2 atomic/run_pseudo.f90 1.2 atomic_doc/INPUT_LD1 1.4 atomic_doc/README 1.3 atomic_doc/all-electron/reference/ar.out 1.2 atomic_doc/all-electron/reference/cu.out 1.2 atomic_doc/all-electron/reference/cu1.out 1.2 atomic_doc/all-electron/reference/f.out 1.2 atomic_doc/all-electron/reference/fe.out 1.2 atomic_doc/all-electron/reference/h.out 1.2 atomic_doc/all-electron/reference/he.out 1.2 atomic_doc/all-electron/reference/mg.out 1.2 atomic_doc/all-electron/reference/pt.out 1.2 atomic_doc/all-electron/reference/u.out 1.2 atomic_doc/all-electron/reference/u1.out 1.2 atomic_doc/all-electron/reference/w.out 1.2 atomic_doc/pseudo-gen/reference/Al.rrkj3 1.2 atomic_doc/pseudo-gen/reference/Asrel.RRKJ3.UPF 1.2 atomic_doc/pseudo-gen/reference/OPBE.RRKJ3 1.3 atomic_doc/pseudo-gen/reference/Ptrel.RRKJ3.UPF 1.3 atomic_doc/pseudo-gen/reference/al.out 1.2 atomic_doc/pseudo-gen/reference/as.out 1.3 atomic_doc/pseudo-gen/reference/o.out 1.3 atomic_doc/pseudo-gen/reference/pt.out 1.3 atomic_doc/pseudo-test/reference/Garel.tm.UPF 1.2 atomic_doc/pseudo-test/reference/al.out 1.2 atomic_doc/pseudo-test/reference/as.out 1.2 atomic_doc/pseudo-test/reference/ga.out 1.2 atomic_doc/pseudo-test/reference/ni.out 1.2 atomic_doc/pseudo-test/reference/rh.out 1.2 atomic_doc/pseudo-test/reference/s.out 1.2 | - indentation, spelling - Troullier-Martins implementation (incomplete and untested) - examples updated |
16:42 | ballabio |
Modules/input_parameters.f90
1.41 | small bugfix [Gerardo] |
15:21 | cavazzon |
CPV/Makefile
1.25 CPV/cplib.f90 1.66 CPV/cprstart.f90 1.13 CPV/input.f90 1.31 CPV/modules.f90 1.31 CPV/para.f90 1.25 CPV/restartsm.f90 1.5 CPV/smcp.f90 1.4 CPV/smd.f90 1.3 CPV/wf.f90 1.1 CPV/wfcpr.f90 1.1 Modules/control_flags.f90 1.21 Modules/input_parameters.f90 1.40 | - some elimination of duplicated code - new subroutines for CP with Wannier Functions as implemented by Manu Sharma (not yet tested) |
13:49 | giannozz |
PW/clean_pw.f90
1.20 PWCOND/Makefile 1.36 | NEB+NEC=bug (fixed) |
2004-07-05 | |||
21:09 | giannozz |
Modules/read_cards.f90
1.27 PH/sym_and_write_zue.f90 1.9 PWCOND/compbs.f90 1.4 pwtools/dist.f 1.9 | indeces => indices |
17:22 | giannozz |
atomic/elsdps.f90
1.2 atomic/lschps.f90 1.2 | More out-of-bounds (not serious) |
16:48 | giannozz |
atomic/Makefile
1.4 atomic/ascheq.f90 1.2 atomic/gener_pseudo.f90 1.3 atomic/invmat1.f90 1.2 | Cleanup, indentation, out-of-bound error in ascheq |
06:54 | sbraccia |
Modules/io_routines.f90
1.12 Modules/neb_base.f90 1.23 | Cleanup. C.S. |
06:53 | sbraccia |
PW/c_bands.f90
1.33 PW/cegterg.f90 1.14 PW/diis_module.f90 1.6 PW/regterg.f90 1.5 | In the diagonalization two different tresholds are used for occupied and empty bands (as done in diis). Marginal speed-up (of the order of 10%-20%), but safe. C.S. |
06:50 | sbraccia |
Modules/control_flags.f90
1.20 Modules/input_parameters.f90 1.39 Modules/read_namelists.f90 1.42 PW/input.f90 1.87 | Cleanup: removed unused variables. C.S. |
2004-07-02 | |||
16:24 | giannozz |
TODO
1.41 make.sys.in 1.8 D3/solve_linter_d3.f90 1.12 Gamma/Makefile 1.70 Modules/version.f90 1.6 PH/Makefile 1.69 PH/solve_e.f90 1.23 PH/solve_linter.f90 1.25 install/make.sys.in 1.8 PP/Makefile 1.76 PP/dost.f90 1.5 PW/Makefile 1.69 PW/bp_c_phase.f90 1.30 PW/bp_zgedi.f 1.3 PW/bp_zgefa.f 1.3 PW/dynamics.f90 1.24 PWCOND/Makefile 1.35 examples/example06/run_example 1.3 examples/example06/reference/alas.phdos 1.1 flib/Makefile 1.27 flib/dost.f90 1.1 flib/linpack.f90 1.1 pwtools/matdyn.f90 1.14 | Misc. cleanup; a few redundant routines moved to flib;
added example for phonon DOS; version number updated to 2.1 (PG) Please start testing and debugging the next version, i.e., this one. Note that reference data have to be updated for all examples. |
13:44 | ballabio |
examples/environment_variables
1.3 | Oops... [Gerardo] |
13:44 | ballabio |
examples/check_example
1.3 examples/environment_variables 1.2 examples/example02/run_example 1.3 examples/example03/run_example 1.2 examples/example04/run_example 1.2 examples/example05/run_example 1.2 examples/example06/run_example 1.2 examples/example07/run_example 1.2 examples/example08/run_example 1.3 examples/example09/run_example 1.2 examples/example10/run_example 1.3 examples/example11/run_example 1.3 examples/example12/run_example 1.2 examples/example13/run_example 1.2 examples/example14/run_example 1.2 examples/example15/run_example 1.2 examples/example16/run_example 1.2 examples/example17/run_example 1.2 examples/example18/run_example 1.2 examples/example19/run_example 1.2 examples/example20/run_example 1.2 examples/example21/run_example 1.4 examples/example22/run_example 1.2 | more fixes for /bin/sh [Gerardo] |
12:47 | ballabio |
examples/example01/run_example
1.2 | now should work with generic /bin/sh [Gerardo] |
2004-07-01 | |||
15:51 | giannozz |
PH/bcast_ph_input.f90
1.12 PH/phonon.f90 1.21 PH/q_points.f90 1.2 | Minor things |
15:42 | dalcorso |
PW/pwcom.f90
1.72 | Added the possibility to make a spin-orbit calculation with zero magnetization. (Still to be cleaned) Removed the routine to calculate k - -k needed just in this case. |
15:15 | cavazzon |
Modules/io_base.f90
1.25 PW/restart.f90 1.41 CPV/restart.f90 1.30 CPV/restartsm.f90 1.4 | new fix for variable tetra |
2004-06-30 | |||
17:56 | deinzer |
Gamma/cgcom.f90
1.8 Modules/control_flags.f90 1.19 Modules/input_parameters.f90 1.38 Modules/read_namelists.f90 1.41 PH/Makefile 1.68 PH/phcom.f90 1.14 PH/phonon.f90 1.20 PH/phq_readin.f90 1.27 PH/q_points.f90 1.1 PH/solve_linter.f90 1.24 PW/Makefile 1.68 PW/input.f90 1.86 PW/pwcom.f90 1.71 PW/pwscf.f90 1.26 PW/q_points.f90 1.4 | Cleanup: 'dispersion' removed from PW, is now entirely in PH module disp moved from pwcom to phcom variable nqx changed to nqmax |
17:16 | giannozz |
PP/projwfc.f90
1.30 | Oops... |
17:01 | giannozz |
PP/dos.f90
1.20 PP/projwfc.f90 1.29 examples/example08/run_example 1.2 | Calculation of DOS and of Projected DOS have the same kind of input and yield comparable results, at least with gaussian broadening (PDOS with tetrahedra still not implemented) Beware changes in input and possible problems. |
13:57 | giannozz |
PH/phonon.f90
1.19 | Better check (again) |
13:27 | deinzer |
PH/phonon.f90
1.18 | file .stat. works now in parallel |
11:57 | giannozz |
PH/phonon.f90
1.17 | Better check |
11:04 | cavazzon |
CPV/restartsm.f90
1.3 CPV/smcp.f90 1.3 | - bug fix in string dynamics, now seems to work, a new example will follow soon |
08:49 | giannozz |
CPV/errore.f90
1.4 CPV/input.f90 1.30 CPV/para.f90 1.24 CPV/redis.f90 1.2 CPV/restartsm.f90 1.2 CPV/smcp.f90 1.2 CPV/smd.f90 1.2 CPV/smd_modules.f90 1.2 CPV/smlam.f90 1.2 | mpif.h => parallel_include tabulatorsi removed, indentation etc |
2004-06-29 | |||
18:12 | cavazzon |
CPV/Makefile
1.24 CPV/cplib.f90 1.65 CPV/cpr.f90 1.44 CPV/cprstart.f90 1.12 CPV/input.f90 1.29 CPV/redis.f90 1.1 CPV/restart.f90 1.29 CPV/restartsm.f90 1.1 CPV/smcp.f90 1.1 CPV/smd.f90 1.1 CPV/smd_modules.f90 1.1 CPV/smlam.f90 1.1 Modules/io_base.f90 1.24 PW/restart.f90 1.40 | - fix io_base bug with array tetra - added to CPV the string dynimics as implemented by Yosuke (not fully tested yet) |
10:13 | cavazzon |
Modules/energies.f90
1.7 | fix for compilation of CP |
08:12 | giannozz |
PH/bcast_ph_input.f90
1.11 include/defs.h.README 1.2 | Missing variable in parallel + doc update |
2004-06-28 | |||
17:42 | cavazzon |
Modules/control_flags.f90
1.18 Modules/energies.f90 1.6 Modules/input_parameters.f90 1.37 Modules/read_cards.f90 1.26 Modules/read_namelists.f90 1.40 | added new input variables for string dynamics in CP code, as implemented by Yosuke Kanai |
16:28 | deinzer |
PH/bcast_ph_input.f90
1.10 PH/phonon.f90 1.16 PH/phq_readin.f90 1.26 | bug fixes in parallel execution |
15:32 | deinzer |
PH/close_phq.f90
1.2 | Reference to missing module para added |
11:23 | kokalj |
Modules/neb_base.f90
1.22 | correcting typo in Emin & Emax calculation in born_oppenheimer_PES subroutine |
10:08 | deinzer |
D3/Makefile
1.67 PH/Makefile 1.67 PH/close_phq.f90 1.1 PH/deallocate_part.f90 1.1 PH/deallocate_phq.f90 1.1 PH/phcom.f90 1.13 PH/phonon.f90 1.15 PH/phq_readin.f90 1.25 PH/phq_setup.f90 1.16 PH/stop_ph.f90 1.12 PW/clean_pw.f90 1.19 PW/compute_scf.f90 1.15 PW/q_points.f90 1.3 PW/stop_pw.f90 1.16 | Calculation of the dynamical matrices for the dispersion
is now within ph.x possible.
New input variables:
lnscf: if .true. the nscf and phonon run are done in one single run ldisp: if .true. calculation of dyn. matrices for dispersion nq1, nq2, nq3: q-point mesh |
09:02 | dalcorso |
examples/example22/reference/pt.nscf.out
1.2 examples/example22/reference/pt.scf.out 1.2 | Added a routine to calculated k and -k in the spin-orbit case, because they are no more equivalent. |
2004-06-26 | |||
17:00 | sbraccia |
PW/cgramg1.f90
1.8 | oops ... |
16:56 | sbraccia |
PW/electrons.f90
1.49 | oops ... |
16:48 | sbraccia |
Modules/control_flags.f90
1.17 Modules/input_parameters.f90 1.36 Modules/read_namelists.f90 1.39 PW/c_bands.f90 1.32 PW/cgramg1.f90 1.7 PW/diis_module.f90 1.5 PW/electrons.f90 1.48 PW/input.f90 1.85 PW/s_1psi.f90 1.6 PW/sum_band.f90 1.31 PW/summary.f90 1.24 | diis_module.f90 recoded. The following variant of the DIIS Residual Minimization Method, based on three steps, has been implemented : 1) At the first "scf" step of the first "ionic" step, the diagonalization starts with an initialization procedure. Two (or more) sweeps on all the bands are performed. A sweep consists in two (or more if required) unconstrained trial steps (steepest descent steps) followed by a subspace rotation. If convergence is not achieved in this phase a final trial step is done. In all the other cases the initialization procedure consists in a subspace rotation followed by a trial step. 2) Diagonalization based on the DIIS algorithm is performed on the lowest ( nbnd - 2 ) bands. Orthogonalization of the eigenvectors is done at each step. The possibility of orthogonalizing a given band only to those inside an energy window is also implemented. 3) The topmost two bands are converged using a standard conjugate-gradient procedure. This ensures that eventual holes left by the DIIS algorithm can be identified and filled. If two holes have been found this procedure is repeated on the topmost two bands (previously optimized with the DIIS algorithm). C.S. |
2004-06-25 | |||
17:28 | sbraccia |
clib/cp.h
1.22 include/machine.h 1.26 include/machine.h.README 1.10 | [no log message] |
17:25 | sbraccia |
CPV/cplib.f90
1.64 CPV/cpr.f90 1.43 CPV/cprstart.f90 1.11 CPV/errore.f90 1.3 CPV/fft_cp.f90 1.6 CPV/para.f90 1.23 CPV/wrapper.f90 1.5 D3/allocate_d3.f90 1.6 D3/bcast_d3_input.f90 1.11 D3/ch_psi_all2.f90 1.6 D3/close_open.f90 1.7 D3/d0rhod2v.f90 1.14 D3/d3_exc.f90 1.11 D3/d3_init.f90 1.11 D3/d3_readin.f90 1.11 D3/d3_recover.f90 1.5 D3/d3_setup.f90 1.11 D3/d3_summary.f90 1.11 D3/d3_symdyn.f90 1.6 D3/d3_symdynph.f90 1.5 D3/d3_valence.f90 1.7 D3/d3dyn_cc.f90 1.7 D3/d3ionq.f90 1.7 D3/d3toten.f90 1.13 D3/d3vrho.f90 1.13 D3/davcio_drho2.f90 1.10 D3/dpsi_corr.f90 1.4 D3/dpsidpsidv.f90 1.7 D3/dpsidvdpsi.f90 1.8 D3/dqrhod2v.f90 1.13 D3/drho_cc.f90 1.5 D3/drho_drc.f90 1.9 D3/drhod2v.f90 1.5 D3/dvdpsi.f90 1.9 D3/dvscf.f90 1.7 D3/gen_dpdvp.f90 1.9 D3/gen_dwfc.f90 1.5 D3/incdrhoscf2.f90 1.11 D3/psymd0rho.f90 1.6 D3/qstar_d3.f90 1.6 D3/read_ef.f90 1.5 D3/rotate_and_add_d3.f90 1.4 D3/set_d3irr.f90 1.6 D3/set_efsh.f90 1.8 D3/set_sym_irr.f90 1.8 D3/sgama_d3.f90 1.5 D3/solve_linter_d3.f90 1.11 D3/sym_def1.f90 1.5 D3/symd0rho.f90 1.5 D3/trntnsc_3.f90 1.4 D3/write_aux.f90 1.5 D3/writed3dyn_5.f90 1.6 Gamma/a_h.f90 1.12 Gamma/cg_readin.f90 1.18 Gamma/cg_setup.f90 1.17 Gamma/cgsolve.f90 1.9 Gamma/d2ion.f90 1.9 Gamma/dgradcorr.f90 1.6 Gamma/dielec.f90 1.8 Gamma/drhodv.f90 1.5 Gamma/dvb_cc.f90 1.4 Gamma/dvpsi_e.f90 1.16 Gamma/dvpsi_kb.f90 1.16 Gamma/dyndiar.f90 1.8 Gamma/dynmat_init.f90 1.5 Gamma/dynmatcc.f90 1.10 Gamma/generate_dynamical_matrix.f90 1.5 Gamma/generate_effective_charges.f90 1.6 Gamma/h_h.f90 1.9 Gamma/macro.f90 1.5 Gamma/pw_dot.f90 1.6 Gamma/raman.f90 1.19 Gamma/rhod2vkb.f90 1.13 Gamma/solve_e.f90 1.13 Gamma/solve_ph.f90 1.14 Modules/basic_algebra_routines.f90 1.15 Modules/fft_base.f90 1.18 Modules/fft_scalar.f90 1.26 Modules/ptoolkit.f90 1.6 Modules/wave_base.f90 1.3 PH/add_dkmds.f90 1.8 PH/add_for_charges.f90 1.7 PH/add_zstar_ue.f90 1.10 PH/add_zstar_ue_us.f90 1.7 PH/addcore.f90 1.9 PH/adddvepsi_us.f90 1.8 PH/adddvscf.f90 1.7 PH/addnlcc.f90 1.8 PH/addnlcc_zstar_eu_us.f90 1.4 PH/addusdbec.f90 1.8 PH/addusddens.f90 1.13 PH/addusddense.f90 1.9 PH/addusdynmat.f90 1.9 PH/addusldos.f90 1.11 PH/allocate_part.f90 1.5 PH/allocate_phq.f90 1.13 PH/bcast_ph_input.f90 1.9 PH/bcast_ph_input1.f90 1.5 PH/cgsolve_all.f90 1.9 PH/ch_psi_all.f90 1.6 PH/compute_alphasum.f90 1.9 PH/compute_becalp.f90 1.6 PH/compute_becsum.f90 1.9 PH/compute_drhous.f90 1.12 PH/compute_dvloc.f90 1.7 PH/compute_nldyn.f90 1.8 PH/d2ionq.f90 1.7 PH/davcio_drho.f90 1.11 PH/dgradcorr.f90 1.5 PH/dielec.f90 1.10 PH/drho.f90 1.11 PH/drhodv.f90 1.10 PH/drhodvloc.f90 1.8 PH/drhodvnl.f90 1.9 PH/drhodvus.f90 1.9 PH/dv_of_drho.f90 1.6 PH/dvanqq.f90 1.14 PH/dvkb3.f90 1.7 PH/dvpsi_e.f90 1.18 PH/dvqpsi_us.f90 1.12 PH/dvqpsi_us_only.f90 1.8 PH/dyndia.f90 1.6 PH/dynmat0.f90 1.7 PH/dynmat_us.f90 1.13 PH/dynmatcc.f90 1.7 PH/dynmatrix.f90 1.12 PH/ef_shift.f90 1.11 PH/elphon.f90 1.13 PH/incdrhoscf.f90 1.11 PH/incdrhous.f90 1.9 PH/localdos.f90 1.16 PH/newdq.f90 1.12 PH/phq_init.f90 1.22 PH/phq_readin.f90 1.24 PH/phq_recover.f90 1.10 PH/phq_setup.f90 1.15 PH/phq_summary.f90 1.11 PH/phqscf.f90 1.10 PH/psidspsi.f90 1.8 PH/psymdvscf.f90 1.5 PH/psyme.f90 1.5 PH/punch_plot_e.f90 1.12 PH/punch_plot_ph.f90 1.11 PH/q2qstar_ph.f90 1.6 PH/random_matrix.f90 1.5 PH/rotate_and_add_dyn.f90 1.4 PH/set_drhoc.f90 1.11 PH/set_irr.f90 1.10 PH/set_irr_mode.f90 1.9 PH/set_irr_nosym.f90 1.9 PH/setlocq.f90 1.6 PH/setup_dgc.f90 1.5 PH/smallgq.f90 1.5 PH/solve_e.f90 1.22 PH/solve_linter.f90 1.23 PH/star_q.f90 1.10 PH/sym_and_write_zue.f90 1.8 PH/sym_def.f90 1.5 PH/symdvscf.f90 1.5 PH/symdyn_munu.f90 1.4 PH/symdynph_gq.f90 1.5 PH/syme.f90 1.7 PH/tra_write_matrix.f90 1.5 PH/trntnsc.f90 1.4 PH/zstar_eu.f90 1.16 PH/zstar_eu_us.f90 1.9 PP/addusdens1d.f90 1.13 PP/average.f90 1.19 PP/bands.f90 1.22 PP/cgracsc.f90 1.5 PP/chdens.f90 1.36 PP/dos.f90 1.19 PP/elf.f90 1.12 PP/local_dos.f90 1.20 PP/local_dos1d.f90 1.11 PP/plan_avg.f90 1.12 PP/plotband.f90 1.12 PP/plotrho.f90 1.15 PP/poormanwannier.f90 1.8 PP/postproc.f90 1.12 PP/projwfc.f90 1.28 PP/punch_plot.f90 1.17 PP/pw2casino.f90 1.23 PP/pw2wan.f90 1.20 PP/stm.f90 1.16 PP/voronoy.f90 1.13 PW/add_efield.f90 1.12 PW/add_vuspsi.f90 1.11 PW/addusdens.f90 1.16 PW/addusforce.f90 1.19 PW/addusstress.f90 1.12 PW/allocate_fft.f90 1.11 PW/allocate_locpot.f90 1.6 PW/allocate_nlpot.f90 1.26 PW/allocate_wfc.f90 1.12 PW/atomic_rho.f90 1.15 PW/atomic_wfc.f90 1.11 PW/bfgs.f90 1.21 PW/bp_c_phase.f90 1.29 PW/bp_strings.f90 1.4 PW/c_bands.f90 1.31 PW/ccalbec.f90 1.6 PW/ccgdiagg.f90 1.8 PW/cdiagh.f90 1.15 PW/cdiaghg.f90 1.15 PW/cegterg.f90 1.13 PW/cft3.f90 1.13 PW/cft3s.f90 1.19 PW/cft_3.f90 1.21 PW/cft_fftw.f90 1.8 PW/cft_sgi.f90 1.7 PW/cft_sp.f90 1.6 PW/cft_sun.f90 1.6 PW/cft_t3e.f90 1.7 PW/cfts_3.f90 1.14 PW/cgramg1.f90 1.6 PW/checkallsym.f90 1.6 PW/cinitcgg.f90 1.9 PW/constraints_module.f90 1.5 PW/d_matrix.f90 1.9 PW/data_structure.f90 1.19 PW/deriv_drhoc.f90 1.4 PW/diis_module.f90 1.4 PW/diropn.f90 1.10 PW/divide_et_impera.f90 1.7 PW/dndepsilon.f90 1.16 PW/dndtau.f90 1.18 PW/dprojdepsilon.f90 1.16 PW/dprojdtau.f90 1.14 PW/dqvan2.f90 1.11 PW/drhoc.f90 1.4 PW/dvloc_of_g.f90 1.5 PW/dynamics.f90 1.23 PW/electrons.f90 1.47 PW/force_cc.f90 1.11 PW/force_corr.f90 1.12 PW/force_ew.f90 1.5 PW/force_hub.f90 1.15 PW/force_lc.f90 1.6 PW/force_us.f90 1.15 PW/forces.f90 1.18 PW/gen_at_dj.f90 1.12 PW/gen_at_dy.f90 1.12 PW/gen_us_dj.f90 1.13 PW/gen_us_dy.f90 1.13 PW/ggen.f90 1.12 PW/gradcorr.f90 1.9 PW/init_at_1.f90 1.7 PW/init_ns.f90 1.8 PW/init_paw_1.f90 1.8 PW/init_paw_2.f90 1.7 PW/init_us_1.f90 1.26 PW/init_us_2.f90 1.10 PW/init_vloc.f90 1.9 PW/input.f90 1.84 PW/interpolate.f90 1.8 PW/io_pot.f90 1.11 PW/irrek.f90 1.7 PW/kpoint_grid.f90 1.7 PW/lchk_tauxk.f90 1.5 PW/make_pointlists.f90 1.3 PW/mix_pot.f90 1.6 PW/mix_rho.f90 1.29 PW/mode_group.f90 1.5 PW/new_ns.f90 1.18 PW/newd.f90 1.21 PW/ortho.f90 1.10 PW/orthoatwfc.f90 1.14 PW/para.f90 1.10 PW/potinit.f90 1.18 PW/psymrho.f90 1.6 PW/pw_gemm.f90 1.4 PW/qvan2.f90 1.13 PW/rdiaghg.f90 1.9 PW/read_file.f90 1.18 PW/readin.f90 1.16 PW/regterg.f90 1.4 PW/remove_atomic_rho.f90 1.9 PW/restart.f90 1.39 PW/rgen.f90 1.5 PW/rotate_wfc.f90 1.8 PW/rotate_wfc_gamma.f90 1.5 PW/s_psi.f90 1.13 PW/scale_h.f90 1.9 PW/set_rhoc.f90 1.14 PW/setlocal.f90 1.12 PW/setup.f90 1.40 PW/sgam_at.f90 1.8 PW/sgam_at_mag.f90 1.2 PW/sgam_ph.f90 1.4 PW/sgama.f90 1.7 PW/show_memory.f90 1.4 PW/smallg_q.f90 1.6 PW/startup.f90 1.28 PW/stres_cc.f90 1.11 PW/stres_gradcorr.f90 1.6 PW/stres_har.f90 1.9 PW/stres_hub.f90 1.18 PW/stres_knl.f90 1.10 PW/stres_loc.f90 1.15 PW/stres_us.f90 1.14 PW/stress.f90 1.11 PW/struct_fact.f90 1.6 PW/sum_band.f90 1.30 PW/summary.f90 1.23 PW/symrho.f90 1.5 PW/symtns.f90 1.5 PW/symvect.f90 1.4 PW/symz.f90 1.5 PW/trnvecc.f90 1.4 PW/update_pot.f90 1.23 PW/updathes.f90 1.4 PW/vcsmd.f90 1.21 PW/vhpsi.f90 1.12 PW/vloc_of_g.f90 1.6 PW/vloc_psi.f90 1.4 PW/wfcinit.f90 1.21 PWCOND/allocate_cond.f90 1.6 PWCOND/allocate_cond_2.f90 1.3 PWCOND/compbs.f90 1.3 PWCOND/compbs_2.f90 1.3 PWCOND/do_cond.f90 1.8 PWCOND/eigenchnl.f90 1.3 PWCOND/four.f90 1.7 PWCOND/free_mem.f90 1.3 PWCOND/gep_gep.f90 1.3 PWCOND/gep_x.f90 1.4 PWCOND/gramsh.f90 1.3 PWCOND/hev_ab.f90 1.3 PWCOND/init_gper.f90 1.3 PWCOND/jbloch.f90 1.4 PWCOND/kbloch.f90 1.4 PWCOND/local.f90 1.4 PWCOND/poten.f90 1.3 PWCOND/rotate.f90 1.3 PWCOND/rotproc.f90 1.4 PWCOND/scatter_back.f90 1.2 PWCOND/scatter_forw.f90 1.2 PWCOND/summary_band.f90 1.4 PWCOND/transmit.f90 1.4 clib/c_mkdir.c 1.7 clib/cpflush.c 1.2 clib/cptimer.c 1.6 clib/fft_stick.c 1.8 clib/indici.c 1.3 clib/memstat.c 1.7 flib/dylmr2.f90 1.2 flib/eispack.f90 1.4 flib/invmat.f90 1.2 pwtools/matdyn.f90 1.13 pwtools/q2r.f90 1.10 pwtools/rigid.f90 1.8 upftools/any2upf.f90 1.6 upftools/cpmd2upf.f90 1.9 upftools/fhi2upf.f90 1.7 upftools/ncpp2upf.f90 1.6 upftools/oldcp2upf.f90 1.6 upftools/rrkj2upf.f90 1.6 upftools/uspp2upf.f90 1.6 upftools/vdb2upf.f90 1.6 | Machine-dependent definitions are now contained in two different files (both in /include): 1) f_defs.h for definitions to be included in FORTRAN files ONLY 2) c_defs.h for definitions to be included in C files ONLY C.S. |
17:12 | giannozz |
upftools/Makefile
1.9 | Missing modules again |
16:59 | giannozz |
CPV/cplib.f90
1.63 | exfact is a real number ... |
16:30 | giannozz |
pwtools/dist.f
1.8 pwtools/matdyn.f90 1.12 pwtools/q2r.f90 1.9 | uffa... |
16:18 | giannozz |
install/shdep
1.10 | missing directories in old-style configuration |
15:50 | sbraccia |
include/c_defs.h
1.1 include/defs.h.README 1.1 include/f_defs.h 1.1 | Machine-dependent definitions are contained in two different files (both in /include): 1) f_defs.h for definitions to be included in FORTRAN files ONLY 2) c_defs.h for definitions to be included in C files ONLY C.S. |
15:39 | giannozz |
install/shdep
1.9 | Raman directory added for list of dependencies (old style) |
15:33 | giannozz |
D3/Makefile
1.66 D3/openfild3.f90 1.8 PWCOND/Makefile 1.34 PWCOND/do_cond.f90 1.7 | parallel_include added |
15:32 | giannozz |
include/machine.h
1.25 | T3E again |
15:10 | giannozz |
Gamma/Makefile
1.69 Gamma/cg_readin.f90 1.17 | parallel_include added |
15:01 | giannozz |
PP/Makefile
1.75 PP/bands.f90 1.21 PP/chdens.f90 1.35 PP/dos.f90 1.18 PP/postproc.f90 1.11 PP/projwfc.f90 1.27 | parallel_include missing and other small things |
14:43 | giannozz |
PH/Makefile
1.66 PH/phq_readin.f90 1.23 | parallel_include missing |
14:23 | giannozz |
PW/Makefile
1.67 PW/constraints_module.f90 1.4 PW/diis_module.f90 1.3 | More t3e fixes |
14:23 | giannozz |
flib/eispack.f90
1.3 flib/lapack_t3e.f 1.3 | More T3E fixes |
12:06 | sbraccia |
CPV/cpr.f90
1.42 PW/electrons.f90 1.46 clib/cp.h 1.21 include/machine.h 1.24 | NEB: stdout (which is redirected on file) is always flushed. The flush() is preprocessed (on AIX it is called flush_). C.S. |
10:12 | giannozz |
CPV/neb_routines.f90
1.5 Gamma/Makefile 1.68 Gamma/raman.f90 1.18 Modules/Makefile 1.33 PP/chdens.f90 1.34 PP/plotband.f90 1.11 PP/plotrho.f90 1.14 PP/voronoy.f90 1.12 PW/bp_c_phase.f90 1.28 PW/input.f90 1.83 PWCOND/gep_x.f90 1.3 flib/lapack_t3e.f 1.2 include/machine.h 1.23 pwtools/Makefile 1.38 upftools/any2upf.f90 1.5 upftools/cpmd2upf.f90 1.8 upftools/fhi2upf.f90 1.6 upftools/ncpp2upf.f90 1.5 upftools/oldcp2upf.f90 1.5 upftools/rrkj2upf.f90 1.5 upftools/uspp2upf.f90 1.5 upftools/vdb2upf.f90 1.5 | Various T3E compilation problems Any kind soul replacing the calls to zgefa and zgesl with lapack calls? |
2004-06-24 | |||
10:33 | ballabio |
PW/dynamics.f90
1.22 | workaround for ifort bug [Gerardo] |
10:30 | cavazzon |
Modules/energies.f90
1.5 | cleanup |
10:13 | cavazzon |
Modules/energies.f90
1.4 | more energy components added for SIC |
09:53 | ballabio |
PW/electrons.f90
1.45 | cleanup [Gerardo] |
07:37 | giannozz |
PP/chdens.f90
1.33 | Calculation of Makov-Payne correction added to chdens |
2004-06-23 | |||
14:45 | ballabio |
configure
1.50 configure.ac 1.32 install/configure 1.50 install/configure.ac 1.32 | small bug fix [Gerardo] |
11:57 | sbraccia |
Modules/bfgs_module.f90
1.27 | BFGS: when convergence is achieved a file "old_prefix".hess_out, containing the approximate inverse hessian, is written in the outdir. If you want to use this file as a guess for a new calculation, you have to change the name of this file to "new_prefix".hess_in. Such file is automatically searched and read if present. Of course the new system must be similar to the old one (the only automatic check is done on the rank of the hessian matrix). C.S. |
2004-06-22 | |||
14:17 | ballabio |
configure
1.49 configure.ac 1.31 install/configure 1.49 install/configure.ac 1.31 | fix for pgi compiler [Gerardo] |
08:03 | giannozz |
Modules/uspp.f90
1.12 | No need to have a spin index in dvan |
07:59 | giannozz |
D3/d0rhod2v.f90
1.13 D3/d3vrho.f90 1.12 D3/dqrhod2v.f90 1.12 D3/dvdpsi.f90 1.8 Gamma/dvpsi_e.f90 1.15 Gamma/dvpsi_kb.f90 1.15 Gamma/rhod2vkb.f90 1.12 PP/pw2casino.f90 1.22 PW/addusforce.f90 1.18 PW/allocate_nlpot.f90 1.25 PW/init_us_1.f90 1.25 PW/newd.f90 1.20 CPV/cplib.f90 1.62 CPV/cprsub.f90 1.39 | No need to have a spin index in dvan |
07:21 | sbraccia |
Modules/neb_base.f90
1.21 PW/dynamics.f90 1.21 | Cleanup. In the dynamics() subroutine some minor modification of the output format. C.S. |
2004-06-21 | |||
15:39 | ballabio |
PW/electrons.f90
1.44 examples/check_example 1.2 examples/postdiff.awk 1.2 examples/prediff.awk 1.2 examples/pwdiff.sh 1.2 | small changes in output format, to make it easier for check_example [Gerardo] |
14:13 | giannozz |
Gamma/cg_readin.f90
1.16 PP/bands.f90 1.20 PP/dos.f90 1.17 PP/plotband.f90 1.10 PP/postproc.f90 1.10 PP/projwfc.f90 1.26 PW/bp_c_phase.f90 1.27 clib/cp.h 1.20 pwtools/matdyn.f90 1.11 | More T3E glitches: getarg must be preprocessed || instead of | in clib/cp.h |
13:05 | ballabio |
configure
1.48 configure.ac 1.30 install/configure 1.48 install/configure.ac 1.30 | added support for Opteron (contributed by Davide Ceresoli) [Gerardo] |
10:12 | sbraccia |
Modules/neb_base.f90
1.20 PW/init_pool.f90 1.7 PW/pwscf.f90 1.25 PW/startup.f90 1.27 | First clean-up of the parrallelism. Fixed a bug in the way temporary files were labelled in the parallel case (with nporc > 10 and npool > 1). C.S. |
07:34 | dalcorso |
atomic/gener_pseudo.f90
1.2 atomic/ld1_readin.f90 1.4 atomic/ld1inc.f90 1.2 atomic/write_results.f90 1.2 atomic_doc/ChangeLog 1.2 atomic_doc/INPUT_LD1 1.3 atomic_doc/README 1.2 | Update of the output files. Added the possibility to write on file the beta functions (file_beta), the qvan functions (file_qvan), the chi functions (file_chi). (ADC) |
2004-06-17 | |||
09:29 | sbraccia |
Modules/fft_base.f90
1.17 Modules/ptoolkit.f90 1.5 | Direct references to mpif.h replaced by USE parallel_include. C.S. |
08:42 | degironc |
PP/work_function.f90
1.11 | stm image for nspin=2: core charge was incorrectly added twice in this case (SF,SdG) |
07:29 | sbraccia |
PW/forces.f90
1.17 | Small change in the output: also the forces on fixed atoms are printed (previously they were set to zero before the print-out). C.S. |
2004-06-16 | |||
17:49 | degironc |
PP/work_function.f90
1.10 | stm image should work also for magnetic systems (SdG) |
14:29 | ballabio |
PP/chdens.f90
1.32 | removed "#ifdef __PARA" sections from chdens, could run only on one processor anyway [Gerardo] |
14:15 | ballabio |
PW/dynamics.f90
1.20 | missing comma in format string, fixed [Gerardo] |
13:03 | giannozz |
Modules/basic_algebra_routines.f90
1.14 PW/rotate_wfc_gamma.f90 1.4 upftools/fhi2upf.f90 1.5 | NLCC in fhi2upf, T3E compilation problems |
07:35 | sbraccia |
Modules/neb_base.f90
1.19 | Fixed a bug (highlighted by Tone) in the way the path-length was computed. C.S. |
2004-06-15 | |||
09:56 | ballabio |
examples/example02/reference/matdyn
1.2 examples/example02/reference/si.dynG 1.2 examples/example02/reference/si.dynX 1.2 examples/example04/reference/MD2 1.2 examples/example04/reference/MD2_G3X 1.2 examples/example04/reference/MD8 1.2 examples/example07/reference/al.dyn 1.2 examples/example09/reference/matdyn 1.2 examples/example14/reference/si.anh_G 1.2 examples/example14/reference/si.anh_X 1.2 examples/example14/reference/si.d3G.in 1.2 examples/example14/reference/si.d3X.in 1.2 examples/example14/reference/si.drho_G 1.2 examples/example14/reference/si.drho_X 1.2 examples/example14/reference/si.dyn_G 1.2 examples/example14/reference/si.dyn_X 1.2 examples/example14/reference/si.nscf.in 1.2 examples/example14/reference/si.phG.in 1.2 examples/example14/reference/si.phX.in 1.2 examples/example14/reference/si.scf.in 1.2 examples/example15/reference/alas.dynG 1.2 | more cleanup of reference directories [Gerardo] please check if I've removed any files that I shouldn't have (and if I've left any files that could be removed) |
09:39 | ballabio |
examples/example02/reference/c.phG.in
1.2 examples/example02/reference/c.scf.in 1.2 examples/example02/reference/ni.nscf.in 1.2 examples/example02/reference/ni.phX.in 1.2 examples/example02/reference/ni.scf.in 1.2 examples/example02/reference/si.nscfX.in 1.2 examples/example02/reference/si.nscfXsingle.in 1.2 examples/example02/reference/si.phG.in 1.2 examples/example02/reference/si.phX.in 1.2 examples/example02/reference/si.phXsingle.in 1.2 examples/example02/reference/si.scf.in 1.2 examples/example03/reference/al001.mm.in 1.2 examples/example03/reference/al001.rx.in 1.2 examples/example03/reference/co.rx.in 1.2 examples/example04/reference/si.md2.in 1.2 examples/example04/reference/si.md2_G3X.in 1.2 examples/example04/reference/si.md8.in 1.2 examples/example05/reference/si.chdens.in 1.2 examples/example05/reference/si.plotrho.in 1.2 examples/example05/reference/si.pp_rho.in 1.2 examples/example05/reference/si.scf.in 1.2 examples/example06/reference/alas.nscf.in 1.2 examples/example06/reference/alas.ph.in 1.2 examples/example06/reference/alas.phG.in 1.2 examples/example06/reference/alas.scf.in 1.2 examples/example06/reference/matdyn.in 1.2 examples/example06/reference/q2r.in 1.2 examples/example07/reference/al.elph.in 1.2 examples/example07/reference/al.nscf.in 1.2 examples/example07/reference/al.nscf2.in 1.2 examples/example07/reference/al.ph.in 1.2 examples/example07/reference/al.scf.in 1.2 examples/example08/reference/ni.dos.in 1.2 examples/example08/reference/ni.dos2.in 1.2 examples/example08/reference/ni.pdos.in 1.2 examples/example08/reference/ni.scf.in 1.2 examples/example09/reference/sih4.nm.in 1.2 examples/example09/reference/sih4.scf.in 1.2 examples/example10/reference/BP.in 1.2 examples/example10/reference/chg.in 1.2 examples/example11/reference/O.in 1.2 examples/example11/reference/al.in 1.2 examples/example12/reference/AlwireH.cond.in 1.2 examples/example12/reference/AlwireH.scf.in 1.2 examples/example12/reference/al.cond.in 1.2 examples/example12/reference/al.scf.in 1.2 examples/example12/reference/alwire.cond.in 1.2 examples/example12/reference/alwire.scf.in 1.2 examples/example12/reference/ni.cond.in 1.2 examples/example12/reference/ni.scf.in 1.2 examples/example13/reference/cu.band.in 1.2 examples/example13/reference/cu.cg.in 1.2 examples/example13/reference/cu.diis.in 1.2 examples/example13/reference/cu.scf.in 1.2 examples/example13/reference/fe.angl.in 1.2 examples/example13/reference/fe.band.in 1.2 examples/example13/reference/fe.pen.in 1.2 examples/example13/reference/fe.scf.in 1.2 examples/example13/reference/ni.band.in 1.2 examples/example13/reference/ni.scf.in 1.2 examples/example15/reference/alas.nscf.in 1.2 examples/example15/reference/alas.phA.in 1.2 examples/example15/reference/alas.phE.in 1.2 examples/example15/reference/alas.ram.in 1.2 examples/example15/reference/alas.scf.in 1.2 examples/example18/reference/new1.in 1.2 examples/example18/reference/new2.in 1.2 examples/example18/reference/new3.in 1.2 examples/example18/reference/new4.in 1.2 examples/example19/reference/h2o-mol1.in 1.2 examples/example19/reference/h2o-mol2.in 1.2 examples/example19/reference/h2o-mol3.in 1.2 examples/example20/reference/nh3.in 1.2 examples/example21/reference/h2o-256.in 1.2 examples/example21/reference/h2o-32.in 1.2 examples/example22/reference/pt.nscf.in 1.2 examples/example22/reference/pt.scf.in 1.2 | cleanup: removed input files from reference directories [Gerardo] |
08:35 | ballabio |
examples/example21/run_example
1.3 | [no log message] |
08:06 | dalcorso |
examples/example22/README
1.1 examples/example22/run_example 1.1 examples/example22/reference/pt.nscf.in 1.1 examples/example22/reference/pt.nscf.out 1.1 examples/example22/reference/pt.scf.in 1.1 examples/example22/reference/pt.scf.out 1.1 | Added an example of calculation with a pseudopotential including spin-orbit effects. |
2004-06-14 | |||
17:15 | giannozz |
PW/q_points.f90
1.2 upftools/cpmd2upf.f90 1.7 | cpmd2upf was yielding incorrect DFT if converting BLYP PPs |
16:50 | dalcorso |
examples/example10/run_example
1.2 examples/example11/run_example 1.2 | Small corrections. |
16:30 | dalcorso |
pseudo/C.pz-rrkjus.UPF
1.1 | Added the pseudopotential of Carbon for example2. |
15:45 | dalcorso |
PH/phonon.f90
1.14 PH/phq_recover.f90 1.9 PH/solve_e.f90 1.21 | recovering from an electric field perturbation now possible. |
15:22 | dalcorso |
CPV/restart.f90
1.28 Modules/io_base.f90 1.23 PP/openfil_pp.f90 1.2 PP/postproc.f90 1.9 PP/punch_plot.f90 1.16 PW/openfil.f90 1.15 PW/punch.f90 1.18 PW/read_file.f90 1.17 PW/restart.f90 1.38 PW/restart_in_electrons.f90 1.10 | io_base : added read and write of jchi and jjj (ADC) PP : added the possibility to plot the magnetization in the noncolinear case (ADC) PWNC : clean up. openfil, restart, punch, read_conf_from_file, write_conf_to_file, restart_in_electrons, merged with those in PW. (ADC) io_base : noncolin, lspinorb saved in restart file.(ADC) |
15:05 | ballabio |
examples/example21/run_example
1.2 | more examples of big systems [Gerardo] |
13:06 | dalcorso |
pseudo/Ptrel.RRKJ3.UPF
1.1 | Added a pseudopotential for the spin-orbit example. |
12:58 | dalcorso |
PW/init_us_1.f90
1.24 | Bug fix: the modified newd was wrong in the spin-orbit case. |
11:01 | ballabio |
D3/psymd0rho.f90
1.5 | added missing declaration [Gerardo] |
10:07 | ballabio |
Gamma/raman.f90
1.17 | missing variable declerations added [Gerardo] |
08:01 | dalcorso |
examples/example02/run_example
1.2 examples/example02/reference/c.phG.in 1.1 examples/example02/reference/c.phG.out 1.1 examples/example02/reference/c.scf.in 1.1 examples/example02/reference/c.scf.out 1.1 examples/example02/reference/ni.nscf.in 1.1 examples/example02/reference/ni.nscf.out 1.1 examples/example02/reference/ni.phX.in 1.1 examples/example02/reference/ni.phX.out 1.1 examples/example02/reference/ni.scf.in 1.1 examples/example02/reference/ni.scf.out 1.1 | Example 2 updated. Added two tests of PH with US-PPs. Carbon at Gamma point and Ni at X point. |
07:30 | sbraccia |
D3/allocate_d3.f90
1.5 D3/d0rhod2v.f90 1.12 D3/d3_exc.f90 1.10 D3/d3_init.f90 1.10 D3/d3_readin.f90 1.10 D3/d3_setup.f90 1.10 D3/d3_summary.f90 1.10 D3/d3_valence.f90 1.6 D3/d3dyn_cc.f90 1.6 D3/d3matrix.f90 1.6 D3/d3toten.f90 1.12 D3/d3vrho.f90 1.11 D3/dpsidpsidv.f90 1.6 D3/dpsidvdpsi.f90 1.7 D3/dqrhod2v.f90 1.11 D3/drho_drc.f90 1.8 D3/drhod2v.f90 1.4 D3/dvdpsi.f90 1.7 D3/dvscf.f90 1.6 D3/gen_dpdvp.f90 1.8 D3/incdrhoscf2.f90 1.10 D3/set_d3irr.f90 1.5 D3/solve_linter_d3.f90 1.10 D3/write_aux.f90 1.4 D3/writed3dyn_5.f90 1.5 PW/pwcom.f90 1.70 PWCOND/allocate_cond.f90 1.5 PWCOND/do_cond.f90 1.6 PWCOND/init_cond.f90 1.5 | Removed references (now everywhere) to module basis for those variables already in module ions_base. C.S. |
2004-06-13 | |||
14:11 | giannozz |
PW/allocate_nlpot.f90
1.24 | oops... |
10:10 | giannozz |
CPV/cplib.f90
1.61 CPV/cprsub.f90 1.38 CPV/modules.f90 1.30 | minor changes |
10:07 | giannozz |
Modules/uspp.f90
1.11 PW/allocate_nlpot.f90 1.23 | Changes to newd.f90, please verify that spin-orbit still works |
2004-06-12 | |||
20:37 | giannozz |
CPV/cplib.f90
1.60 CPV/cpr.f90 1.41 CPV/cprstart.f90 1.10 CPV/cprsub.f90 1.37 CPV/modules.f90 1.29 CPV/read_pseudo.f90 1.16 D3/Makefile 1.65 Gamma/Makefile 1.67 Gamma/a_h.f90 1.11 Gamma/dvpsi_e.f90 1.14 Gamma/h_h.f90 1.8 Gamma/solve_e.f90 1.12 Gamma/solve_ph.f90 1.13 Modules/ions_base.f90 1.8 Modules/uspp.f90 1.10 PH/Makefile 1.65 PP/Makefile 1.74 PP/poormanwannier.f90 1.7 PP/projwfc.f90 1.25 PW/Makefile 1.66 PW/add_vuspsi.f90 1.10 PW/allocate_nlpot.f90 1.22 PW/becmod.f90 1.5 PW/c_bands.f90 1.30 PW/h_psi.f90 1.14 PW/newd.f90 1.19 PW/orthoatwfc.f90 1.13 PW/rbecmod.f90 1.4 PW/s_psi.f90 1.12 PW/wfcinit.f90 1.20 PWCOND/Makefile 1.33 flib/Makefile 1.26 | Modules becmod, rbecmod (one variable each) merged into a single module (with two variables...) - More USPP merge |
13:44 | sbraccia |
Gamma/cg_readin.f90
1.15 Gamma/cg_setup.f90 1.16 Gamma/cg_summary.f90 1.5 Gamma/dielec.f90 1.7 Gamma/dvpsi_e.f90 1.13 Gamma/dvpsi_kb.f90 1.14 Gamma/dynmat_init.f90 1.4 Gamma/dynmatcc.f90 1.9 Gamma/raman.f90 1.16 Gamma/rhod2vkb.f90 1.11 Gamma/writedyn.f90 1.5 PH/add_dkmds.f90 1.7 PH/add_for_charges.f90 1.6 PH/addcore.f90 1.8 PH/adddvepsi_us.f90 1.7 PH/adddvscf.f90 1.6 PH/addnlcc.f90 1.7 PH/addusdbec.f90 1.7 PH/addusddens.f90 1.12 PH/addusddense.f90 1.8 PH/addusdynmat.f90 1.8 PH/addusldos.f90 1.10 PH/allocate_part.f90 1.4 PH/allocate_phq.f90 1.12 PH/compute_alphasum.f90 1.8 PH/compute_becsum.f90 1.8 PH/compute_drhous.f90 1.11 PH/compute_dvloc.f90 1.6 PH/compute_nldyn.f90 1.7 PH/drho.f90 1.10 PH/drhodv.f90 1.9 PH/drhodvloc.f90 1.7 PH/drhodvnl.f90 1.8 PH/drhodvus.f90 1.8 PH/dvanqq.f90 1.13 PH/dvkb3.f90 1.6 PH/dvpsi_e.f90 1.17 PH/dvqpsi_us.f90 1.11 PH/dvqpsi_us_only.f90 1.7 PH/dynmat0.f90 1.6 PH/dynmat_us.f90 1.12 PH/dynmatcc.f90 1.6 PH/dynmatrix.f90 1.11 PH/elphon.f90 1.12 PH/incdrhoscf.f90 1.10 PH/incdrhous.f90 1.8 PH/io_pattern.f90 1.8 PH/localdos.f90 1.15 PH/newdq.f90 1.11 PH/phq_init.f90 1.21 PH/phq_readin.f90 1.22 PH/phq_recover.f90 1.8 PH/phq_setup.f90 1.14 PH/phq_summary.f90 1.10 PH/psidspsi.f90 1.7 PH/punch_plot_e.f90 1.11 PH/punch_plot_ph.f90 1.10 PH/set_drhoc.f90 1.10 PH/solve_e.f90 1.20 PH/solve_linter.f90 1.22 PH/sym_and_write_zue.f90 1.7 PH/zstar_eu.f90 1.15 PH/zstar_eu_us.f90 1.8 PP/bands.f90 1.19 PP/chdens.f90 1.31 PP/efg.f90 1.14 PP/local_dos.f90 1.19 PP/poormanwannier.f90 1.6 PP/projwfc.f90 1.24 PP/pw2casino.f90 1.21 PW/add_efield.f90 1.11 PW/add_vuspsi.f90 1.9 PW/addusdens.f90 1.15 PW/addusforce.f90 1.17 PW/addusstress.f90 1.11 PW/allocate_locpot.f90 1.5 PW/allocate_nlpot.f90 1.21 PW/atomic_rho.f90 1.14 PW/atomic_wfc.f90 1.10 PW/bfgs.f90 1.20 PW/bp_c_phase.f90 1.26 PW/bp_calc_btq.f90 1.11 PW/bp_qvan3.f90 1.10 PW/ccalbec.f90 1.5 PW/compute_dip.f90 1.10 PW/constraints_module.f90 1.3 PW/dndepsilon.f90 1.15 PW/dndtau.f90 1.17 PW/dprojdepsilon.f90 1.15 PW/dprojdtau.f90 1.13 PW/dynamics.f90 1.19 PW/electrons.f90 1.43 PW/ewald_dipole.f90 1.6 PW/force_cc.f90 1.10 PW/force_corr.f90 1.11 PW/force_hub.f90 1.14 PW/force_us.f90 1.14 PW/forces.f90 1.16 PW/gen_at_dj.f90 1.11 PW/gen_at_dy.f90 1.11 PW/gen_us_dj.f90 1.12 PW/gen_us_dy.f90 1.12 PW/hinit0.f90 1.10 PW/hinit1.f90 1.6 PW/init_at_1.f90 1.6 PW/init_ns.f90 1.7 PW/init_paw_1.f90 1.7 PW/init_paw_2.f90 1.6 PW/init_run.f90 1.13 PW/init_us_1.f90 1.23 PW/init_us_2.f90 1.9 PW/init_vloc.f90 1.8 PW/input.f90 1.82 PW/make_pointlists.f90 1.2 PW/memory.f90 1.18 PW/mix_rho.f90 1.28 PW/new_ns.f90 1.17 PW/newd.f90 1.18 PW/ns_adj.f90 1.2 PW/orthoatwfc.f90 1.12 PW/output_tau.f90 1.11 PW/paw.f90 1.6 PW/potinit.f90 1.17 PW/read_conf_from_file.f90 1.9 PW/read_file.f90 1.16 PW/readin.f90 1.15 PW/restart.f90 1.37 PW/s_psi.f90 1.11 PW/scale_h.f90 1.8 PW/set_rhoc.f90 1.13 PW/setlocal.f90 1.11 PW/setup.f90 1.39 PW/stres_cc.f90 1.10 PW/stres_hub.f90 1.17 PW/stres_loc.f90 1.14 PW/stres_us.f90 1.13 PW/stress.f90 1.10 PW/sum_band.f90 1.29 PW/summary.f90 1.22 PW/usnldiag.f90 1.6 PW/vcsmd.f90 1.20 PW/vhpsi.f90 1.11 PW/write_ns.f90 1.11 | Removed references (not yet everywhere) to module basis for those variables already in module ions_base. C.S. |
2004-06-11 | |||
18:34 | giannozz |
examples/example19/reference/fort.51
1.2 examples/example20/reference/fort.51 1.2 | [no log message] |
16:53 | sbraccia |
Modules/control_flags.f90
1.16 PW/clean_pw.f90 1.18 PW/compute_scf.f90 1.14 PW/dynamics.f90 1.18 PW/forces.f90 1.15 PW/input.f90 1.81 PW/move_ions.f90 1.30 PW/pwcom.f90 1.69 PW/vcsmd.f90 1.19 | Cleanup of the molecular dynamics routines. Some debug messages removed. Some duplicated variables (fixatom and if_pos) removed from pwcom (already present in ions_base). A logical variable lfixatom added in control_flags. The output of a molecular dynamics run has been slightlychanged to be (hopefully) clearer. C.S. |
07:48 | sbraccia |
PW/v_of_rho.f90
1.14 flib/rranf.f90 1.4 | Fixed a couple of ambiguities: flib/rranf.f90: variable irand was not initialized. PW/v_of_rho.f90: at line 146 CALL xc( arhox, ex, ec, vx, vc ) => CALL xc( arhox, ex, ec, vx(1), vc(1) ) C.S. |
2004-06-10 | |||
17:19 | giannozz |
Gamma/cgcom.f90
1.7 PW/init_us_1.f90 1.22 PW/scala_cdiag.f90 1.7 PW/scala_cdiaghg.f90 1.8 | Compilation fixes |
16:45 | giannozz |
Modules/io_base.f90
1.22 Modules/uspp.f90 1.9 PW/restart.f90 1.36 | Several small bugs in restart, found by AdC and David Prendergast |
14:58 | ballabio |
Makefile
1.64 README 1.16 README.configure 1.2 | small fixes/cleanup [Gerardo] |
09:37 | ballabio |
examples/README
1.1 examples/check_example 1.1 examples/environment_variables 1.1 examples/make_clean 1.1 examples/postdiff.awk 1.1 examples/prediff.awk 1.1 examples/pwdiff.sh 1.1 examples/run_all_examples 1.1 examples/save_results 1.1 examples/example01/README 1.1 examples/example01/run_example 1.1 examples/example01/reference/al.band.cg.out 1.1 examples/example01/reference/al.band.david.out 1.1 examples/example01/reference/al.scf.cg.out 1.1 examples/example01/reference/al.scf.david.out 1.1 examples/example01/reference/cu.band.cg.out 1.1 examples/example01/reference/cu.band.david.out 1.1 examples/example01/reference/cu.scf.cg.out 1.1 examples/example01/reference/cu.scf.david.out 1.1 examples/example01/reference/ni.band.cg.out 1.1 examples/example01/reference/ni.band.david.out 1.1 examples/example01/reference/ni.scf.cg.out 1.1 examples/example01/reference/ni.scf.david.out 1.1 examples/example01/reference/si.band.cg.out 1.1 examples/example01/reference/si.band.david.out 1.1 examples/example01/reference/si.scf.cg.out 1.1 examples/example01/reference/si.scf.david.out 1.1 examples/example02/README 1.1 examples/example02/run_example 1.1 examples/example02/reference/matdyn 1.1 examples/example02/reference/si.dynG 1.1 examples/example02/reference/si.dynX 1.1 examples/example02/reference/si.nscfX.in 1.1 examples/example02/reference/si.nscfX.out 1.1 examples/example02/reference/si.nscfXsingle.in 1.1 examples/example02/reference/si.nscfXsingle.out 1.1 examples/example02/reference/si.phG.in 1.1 examples/example02/reference/si.phG.out 1.1 examples/example02/reference/si.phX.in 1.1 examples/example02/reference/si.phX.out 1.1 examples/example02/reference/si.phXsingle.in 1.1 examples/example02/reference/si.phXsingle.out 1.1 examples/example02/reference/si.scf.in 1.1 examples/example02/reference/si.scf.out 1.1 examples/example03/README 1.1 examples/example03/run_example 1.1 examples/example03/reference/al001.mm.in 1.1 examples/example03/reference/al001.mm.out 1.1 examples/example03/reference/al001.rx.in 1.1 examples/example03/reference/al001.rx.out 1.1 examples/example03/reference/co.rx.in 1.1 examples/example03/reference/co.rx.out 1.1 examples/example04/README 1.1 examples/example04/run_example 1.1 examples/example04/reference/MD2 1.1 examples/example04/reference/MD2_G3X 1.1 examples/example04/reference/MD8 1.1 examples/example04/reference/si.md2.in 1.1 examples/example04/reference/si.md2.out 1.1 examples/example04/reference/si.md2_G3X.in 1.1 examples/example04/reference/si.md2_G3X.out 1.1 examples/example04/reference/si.md8.in 1.1 examples/example04/reference/si.md8.out 1.1 examples/example05/README 1.1 examples/example05/run_example 1.1 examples/example05/reference/si.band.out 1.1 examples/example05/reference/si.bands.out 1.1 examples/example05/reference/si.chdens.in 1.1 examples/example05/reference/si.chdens.out 1.1 examples/example05/reference/si.plotband.out 1.1 examples/example05/reference/si.plotrho.in 1.1 examples/example05/reference/si.plotrho.out 1.1 examples/example05/reference/si.pp_rho.in 1.1 examples/example05/reference/si.pp_rho.out 1.1 examples/example05/reference/si.rho.dat 1.1 examples/example05/reference/si.rho.ps 1.1 examples/example05/reference/si.scf.in 1.1 examples/example05/reference/si.scf.out 1.1 examples/example05/reference/sibands.dat 1.1 examples/example05/reference/sibands.ps 1.1 examples/example05/reference/sicharge 1.1 examples/example06/README 1.1 examples/example06/run_example 1.1 examples/example06/reference/alas.dynG 1.1 examples/example06/reference/alas.freq 1.1 examples/example06/reference/alas.nscf.in 1.1 examples/example06/reference/alas.nscf.out 1.1 examples/example06/reference/alas.ph.in 1.1 examples/example06/reference/alas.ph.out 1.1 examples/example06/reference/alas.phG.in 1.1 examples/example06/reference/alas.phG.out 1.1 examples/example06/reference/alas.scf.in 1.1 examples/example06/reference/alas.scf.out 1.1 examples/example06/reference/alas444.fc 1.1 examples/example06/reference/dyn.-0.25,-.25,0.25 1.1 examples/example06/reference/dyn.-0.25,-.25,0.75 1.1 examples/example06/reference/dyn.-0.50,-.50,0.50 1.1 examples/example06/reference/dyn.-0.50,-.50,1.00 1.1 examples/example06/reference/dyn.-0.50,0.00,1.00 1.1 examples/example06/reference/dyn.0.00,0.00,0.50 1.1 examples/example06/reference/dyn.0.00,0.00,1.00 1.1 examples/example06/reference/matdyn.in 1.1 examples/example06/reference/matdyn.modes 1.1 examples/example06/reference/q2r.in 1.1 examples/example06/reference/q2r.out 1.1 examples/example07/README 1.1 examples/example07/run_example 1.1 examples/example07/reference/al.dyn 1.1 examples/example07/reference/al.elph.in 1.1 examples/example07/reference/al.elph.out 1.1 examples/example07/reference/al.nscf.in 1.1 examples/example07/reference/al.nscf.out 1.1 examples/example07/reference/al.nscf2.in 1.1 examples/example07/reference/al.nscf2.out 1.1 examples/example07/reference/al.ph.in 1.1 examples/example07/reference/al.ph.out 1.1 examples/example07/reference/al.scf.in 1.1 examples/example07/reference/al.scf.out 1.1 examples/example08/README 1.1 examples/example08/run_example 1.1 examples/example08/reference/ni.dos 1.1 examples/example08/reference/ni.dos.in 1.1 examples/example08/reference/ni.dos.out 1.1 examples/example08/reference/ni.dos2.in 1.1 examples/example08/reference/ni.dos2.out 1.1 examples/example08/reference/ni.pdos.in 1.1 examples/example08/reference/ni.pdos.out 1.1 examples/example08/reference/ni.pdos_atm#1(Ni)_wfc#1(s) 1.1 examples/example08/reference/ni.pdos_atm#1(Ni)_wfc#2(d) 1.1 examples/example08/reference/ni.pdos_tot 1.1 examples/example08/reference/ni.scf.in 1.1 examples/example08/reference/ni.scf.out 1.1 examples/example09/README 1.1 examples/example09/run_example 1.1 examples/example09/reference/matdyn 1.1 examples/example09/reference/sih4.nm.in 1.1 examples/example09/reference/sih4.nm.out 1.1 examples/example09/reference/sih4.scf.in 1.1 examples/example09/reference/sih4.scf.out 1.1 examples/example10/README 1.1 examples/example10/run_example 1.1 examples/example10/reference/BP.in 1.1 examples/example10/reference/BP.out 1.1 examples/example10/reference/chg.in 1.1 examples/example10/reference/chg.out 1.1 examples/example11/README 1.1 examples/example11/run_example 1.1 examples/example11/reference/O.in 1.1 examples/example11/reference/O.out 1.1 examples/example11/reference/al.in 1.1 examples/example11/reference/al.out 1.1 examples/example12/README 1.1 examples/example12/run_example 1.1 examples/example12/reference/AlwireH.cond.in 1.1 examples/example12/reference/AlwireH.cond.out 1.1 examples/example12/reference/AlwireH.scf.in 1.1 examples/example12/reference/AlwireH.scf.out 1.1 examples/example12/reference/al.cond.in 1.1 examples/example12/reference/al.cond.out 1.1 examples/example12/reference/al.scf.in 1.1 examples/example12/reference/al.scf.out 1.1 examples/example12/reference/alwire.cond.in 1.1 examples/example12/reference/alwire.cond.out 1.1 examples/example12/reference/alwire.scf.in 1.1 examples/example12/reference/alwire.scf.out 1.1 examples/example12/reference/bands.al.co 1.1 examples/example12/reference/bands.al.im 1.1 examples/example12/reference/bands.al.re 1.1 examples/example12/reference/bands.alwire.co 1.1 examples/example12/reference/bands.alwire.im 1.1 examples/example12/reference/bands.alwire.re 1.1 examples/example12/reference/bands.ni_down.co 1.1 examples/example12/reference/bands.ni_down.im 1.1 examples/example12/reference/bands.ni_down.re 1.1 examples/example12/reference/ni.cond.in 1.1 examples/example12/reference/ni.cond.out 1.1 examples/example12/reference/ni.scf.in 1.1 examples/example12/reference/ni.scf.out 1.1 examples/example12/reference/trans.alwireh 1.1 examples/example13/README 1.1 examples/example13/run_example 1.1 examples/example13/reference/cu.band.in 1.1 examples/example13/reference/cu.band.out 1.1 examples/example13/reference/cu.cg.in 1.1 examples/example13/reference/cu.cg.out 1.1 examples/example13/reference/cu.diis.in 1.1 examples/example13/reference/cu.diis.out 1.1 examples/example13/reference/cu.scf.in 1.1 examples/example13/reference/cu.scf.out 1.1 examples/example13/reference/fe.angl.in 1.1 examples/example13/reference/fe.angl.out 1.1 examples/example13/reference/fe.band.in 1.1 examples/example13/reference/fe.band.out 1.1 examples/example13/reference/fe.pen.in 1.1 examples/example13/reference/fe.pen.out 1.1 examples/example13/reference/fe.scf.in 1.1 examples/example13/reference/fe.scf.out 1.1 examples/example13/reference/ni.band.in 1.1 examples/example13/reference/ni.band.out 1.1 examples/example13/reference/ni.scf.in 1.1 examples/example13/reference/ni.scf.out 1.1 examples/example13/reference/o2.relax.out 1.1 examples/example14/README 1.1 examples/example14/run_example 1.1 examples/example14/reference/si.anh_G 1.1 examples/example14/reference/si.anh_X 1.1 examples/example14/reference/si.d3G.in 1.1 examples/example14/reference/si.d3G.out 1.1 examples/example14/reference/si.d3X.in 1.1 examples/example14/reference/si.d3X.out 1.1 examples/example14/reference/si.drho_G 1.1 examples/example14/reference/si.drho_X 1.1 examples/example14/reference/si.dyn_G 1.1 examples/example14/reference/si.dyn_X 1.1 examples/example14/reference/si.nscf.in 1.1 examples/example14/reference/si.nscf.out 1.1 examples/example14/reference/si.phG.in 1.1 examples/example14/reference/si.phG.out 1.1 examples/example14/reference/si.phX.in 1.1 examples/example14/reference/si.phX.out 1.1 examples/example14/reference/si.scf.in 1.1 examples/example14/reference/si.scf.out 1.1 examples/example15/README 1.1 examples/example15/run_example 1.1 examples/example15/reference/alas.drhoe_e1 1.1 examples/example15/reference/alas.drhoe_e2 1.1 examples/example15/reference/alas.drhoe_e3 1.1 examples/example15/reference/alas.drhou 1.1 examples/example15/reference/alas.dynG 1.1 examples/example15/reference/alas.nscf.in 1.1 examples/example15/reference/alas.nscf.out 1.1 examples/example15/reference/alas.phA.in 1.1 examples/example15/reference/alas.phA.out 1.1 examples/example15/reference/alas.phE.in 1.1 examples/example15/reference/alas.phE.out 1.1 examples/example15/reference/alas.ram 1.1 examples/example15/reference/alas.ram.atom 1.1 examples/example15/reference/alas.ram.both 1.1 examples/example15/reference/alas.ram.elf 1.1 examples/example15/reference/alas.ram.in 1.1 examples/example15/reference/alas.ram.no_r 1.1 examples/example15/reference/alas.ram.out 1.1 examples/example15/reference/alas.scf.in 1.1 examples/example15/reference/alas.scf.out 1.1 examples/example15/reference/alas.sus 1.1 examples/example16/README 1.1 examples/example16/run_example 1.1 examples/example16/reference/AlAs110+1.0 1.1 examples/example16/reference/AlAs110+1.0eV.ps 1.1 examples/example16/reference/AlAs110-1.0 1.1 examples/example16/reference/AlAs110-1.0eV.ps 1.1 examples/example16/reference/AlAs110.pp_stm+.out 1.1 examples/example16/reference/AlAs110.pp_stm-.out 1.1 examples/example16/reference/AlAs110re.nonscf.out 1.1 examples/example16/reference/AlAs110re.scf.out 1.1 examples/example16/reference/AlAsresm+1.0 1.1 examples/example16/reference/AlAsresm-1.0 1.1 examples/example17/README 1.1 examples/example17/run_example 1.1 examples/example17/reference/H2+H.axsf 1.1 examples/example17/reference/H2+H.dat 1.1 examples/example17/reference/H2+H.int 1.1 examples/example17/reference/H2+H.neb 1.1 examples/example17/reference/H2+H.out 1.1 examples/example17/reference/H2+H.xyz 1.1 examples/example17/reference/asymmetric_H2+H.axsf 1.1 examples/example17/reference/asymmetric_H2+H.dat 1.1 examples/example17/reference/asymmetric_H2+H.int 1.1 examples/example17/reference/asymmetric_H2+H.neb 1.1 examples/example17/reference/asymmetric_H2+H.out 1.1 examples/example17/reference/asymmetric_H2+H.xyz 1.1 examples/example17/reference/symmetric_H2+H.axsf 1.1 examples/example17/reference/symmetric_H2+H.dat 1.1 examples/example17/reference/symmetric_H2+H.int 1.1 examples/example17/reference/symmetric_H2+H.neb 1.1 examples/example17/reference/symmetric_H2+H.out 1.1 examples/example17/reference/symmetric_H2+H.xyz 1.1 examples/example18/run_example 1.1 examples/example18/reference/new1.in 1.1 examples/example18/reference/new1.out 1.1 examples/example18/reference/new2.in 1.1 examples/example18/reference/new2.out 1.1 examples/example18/reference/new3.in 1.1 examples/example18/reference/new3.out 1.1 examples/example18/reference/new4.in 1.1 examples/example18/reference/new4.out 1.1 examples/example19/run_example 1.1 examples/example19/reference/fort.51 1.1 examples/example19/reference/h2o-mol1.in 1.1 examples/example19/reference/h2o-mol1.out 1.1 examples/example19/reference/h2o-mol2.in 1.1 examples/example19/reference/h2o-mol2.out 1.1 examples/example19/reference/h2o-mol3.in 1.1 examples/example19/reference/h2o-mol3.out 1.1 examples/example20/run_example 1.1 examples/example20/reference/fort.51 1.1 examples/example20/reference/nh3.in 1.1 examples/example20/reference/nh3.out 1.1 examples/example21/run_example 1.1 examples/example21/reference/h2o-256.in 1.1 examples/example21/reference/h2o-32.in 1.1 examples/example21/reference/h2o-32.out 1.1 | Created unified "examples" directory replacing old "cp_examples", "pw_examples" [Gerardo] |
2004-06-08 | |||
20:00 | giannozz |
Modules/uspp.f90
1.8 PW/allocate_nlpot.f90 1.20 PW/clean_pw.f90 1.17 PW/init_us_1.f90 1.21 PW/noncol.f90 1.6 PW/pwcom.f90 1.68 | More uspp variables rearrangement (beware undesired side effects!) qq_spinorb moved into Modules/uspp.f90 as qq_so dvan => dvan + dvan_so (for spin-orbit only) PW/clean_pw.f90 replaces PWNC/clean_pw.f90 (PG) |
16:20 | deinzer |
Modules/control_flags.f90
1.15 Modules/input_parameters.f90 1.35 Modules/read_namelists.f90 1.38 PH/phcom.f90 1.12 PH/solve_linter.f90 1.21 PW/Makefile 1.65 PW/input.f90 1.80 PW/pwcom.f90 1.67 PW/pwscf.f90 1.24 PW/q_points.f90 1.1 | First step to calculate all dyn. matrices needed for the entire dispersion in one step with pw. A new calculation is possible called 'dispersion' in the phonon card new input parameters are: nq1, nq2, nq3 : number of q points in the direction tr2_ph : threshold for the phonon calculation (see also INPUT_PH) Therefore tr2_ph has been moved from phcom.f90 to Module disp in pwcom.f90 UP TO NOW ONLY THE Q POINTS FOR THE DYN. MATRICES ARE CALCULATED AND PRINTED. |
2004-06-07 | |||
07:43 | sbraccia |
Modules/neb_base.f90
1.18 PW/Makefile 1.64 PW/compute_scf.f90 1.13 PW/neb_routines.f90 1.13 PW/pwscf.f90 1.23 | Some bugs fixed in NEB 1) Modules/neb_base.f90: the neb error is computed as done in structural optimizations (convergence when the largest component of the force vector is less than a threshold). The rescaling of the elstic constants has been modified so that they can not be smaller than a minimum value (set to 0.05). 2) PW/compute_scf.f90: a bug in the way startingpot and startingwfc were used inside neb has been fixed (now scf should be faster). 3) PW/pwscf.f90: cleanup of module-dependencies. 4) pwdocs/INPUT_PW: documentation updated (a detailed explanation of how to specify initial configurations has been added). 5) PW/neb_routines.f90: file no longer needed |
2004-06-04 | |||
16:05 | dalcorso |
PW/sph_ind.f90
1.3 flib/ylmr2.f90 1.3 | Small changes. (a double return in ylmr2 and the error message in sph_ind). |
2004-06-02 | |||
15:23 | fabris |
CPV/restart.f90
1.27 | small changes in CPV/restart.f90 and FPMD/restart.f90: both routines call "read_restart_header" and "write_restart_header" which where modified in my previous commit. |
12:21 | giannozz |
CPV/cpr.f90
1.40 Modules/uspp.f90 1.7 | Mismatches in USPP variable type fixed (again) |
10:28 | fabris |
PW/restart.f90
1.35 Modules/io_base.f90 1.21 | Quantities of a LDA+U calculation are again written on file ".save", similarly to what was previously done by the "saveall" routine but according to the new format. Two subroutines have been added to "io_base" (write_restart_ldaU and read_restart_ldaU) which are called by "restart". |
08:24 | dalcorso |
PW/setup.f90
1.38 | npol set to 1 in PW. |
2004-06-01 | |||
21:22 | giannozz |
configure
1.47 CPV/cplib.f90 1.59 CPV/cpr.f90 1.39 Modules/uspp.f90 1.6 PH/localdos.f90 1.14 PP/addusdens1d.f90 1.12 PP/local_dos.f90 1.18 PP/local_dos1d.f90 1.10 PW/addusdens.f90 1.14 PW/addusforce.f90 1.16 PW/addusstress.f90 1.10 PW/allocate_nlpot.f90 1.19 PW/print_clock_pw.f90 1.14 PW/pwcom.f90 1.66 PW/sum_band.f90 1.28 install/configure 1.47 | More USPP variables moving around |
16:50 | giannozz |
CPV/cplib.f90
1.58 CPV/cpr.f90 1.38 Modules/uspp.f90 1.5 PP/addusdens1d.f90 1.11 PP/local_dos.f90 1.17 PP/local_dos1d.f90 1.9 PW/addusdens.f90 1.13 PW/addusforce.f90 1.15 PW/addusstress.f90 1.9 PW/allocate_nlpot.f90 1.18 PW/pwcom.f90 1.65 PW/sum_band.f90 1.27 | More tweaking with USPP variables |
08:30 | cavazzon |
PH/dvanqq.f90
1.12 | missIng array dimensions (int1, int2, .. ) for a parallel build |
08:19 | giannozz |
PW/h_psi.f90
1.13 | oops... |
2004-05-31 | |||
17:55 | giannozz |
D3/d0rhod2v.f90
1.11 D3/d3_summary.f90 1.9 D3/d3vrho.f90 1.10 D3/dqrhod2v.f90 1.10 D3/dvdpsi.f90 1.6 D3/incdrhoscf2.f90 1.9 Gamma/a_h.f90 1.10 Gamma/dvpsi_e.f90 1.12 Gamma/dvpsi_kb.f90 1.13 Gamma/h_h.f90 1.7 Gamma/rhod2vkb.f90 1.10 Modules/input_parameters.f90 1.34 Modules/read_cards.f90 1.25 Modules/uspp.f90 1.4 PH/add_dkmds.f90 1.6 PH/add_for_charges.f90 1.5 PH/adddvepsi_us.f90 1.6 PH/adddvscf.f90 1.5 PH/addusdbec.f90 1.6 PH/addusddens.f90 1.11 PH/addusddense.f90 1.7 PH/addusdynmat.f90 1.7 PH/addusldos.f90 1.9 PH/allocate_phq.f90 1.11 PH/compute_alphasum.f90 1.7 PH/compute_becsum.f90 1.7 PH/compute_drhous.f90 1.10 PH/compute_nldyn.f90 1.6 PH/compute_qdipol.f90 1.11 PH/drho.f90 1.9 PH/drhodvnl.f90 1.7 PH/dvanqq.f90 1.11 PH/dvkb3.f90 1.5 PH/dvpsi_e.f90 1.16 PH/dvqpsi_us_only.f90 1.6 PH/dynmat_us.f90 1.11 PH/incdrhoscf.f90 1.9 PH/incdrhous.f90 1.7 PH/localdos.f90 1.13 PH/newdq.f90 1.10 PH/phq_summary.f90 1.9 PH/psidspsi.f90 1.6 PH/solve_e.f90 1.19 PH/solve_linter.f90 1.20 PH/zstar_eu_us.f90 1.7 PP/addusdens1d.f90 1.10 PP/bands.f90 1.18 PP/local_dos.f90 1.16 PP/local_dos1d.f90 1.8 PP/plan_avg.f90 1.11 PP/poormanwannier.f90 1.5 PP/projwfc.f90 1.23 PP/pw2casino.f90 1.20 PW/add_vuspsi.f90 1.8 PW/addusdens.f90 1.12 PW/addusforce.f90 1.14 PW/addusstress.f90 1.8 PW/allocate_nlpot.f90 1.17 PW/allocate_wfc.f90 1.11 PW/bp_c_phase.f90 1.25 PW/bp_calc_btq.f90 1.10 PW/bp_qvan3.f90 1.9 PW/c_bands.f90 1.29 PW/clean_pw.f90 1.16 PW/dndepsilon.f90 1.14 PW/dndtau.f90 1.16 PW/dprojdepsilon.f90 1.14 PW/dprojdtau.f90 1.12 PW/dqvan2.f90 1.10 PW/force_us.f90 1.13 PW/gen_us_dj.f90 1.11 PW/gen_us_dy.f90 1.11 PW/h_psi.f90 1.12 PW/init_us_1.f90 1.20 PW/init_us_2.f90 1.8 PW/input.f90 1.79 PW/memory.f90 1.17 PW/newd.f90 1.17 PW/ortho.f90 1.9 PW/orthoatwfc.f90 1.11 PW/paw.f90 1.5 PW/print_clock_pw.f90 1.13 PW/pwcom.f90 1.64 PW/qvan2.f90 1.12 PW/readin.f90 1.14 PW/readnewvan.f90 1.14 PW/readvan.f90 1.15 PW/restart.f90 1.34 PW/s_1psi.f90 1.5 PW/s_psi.f90 1.10 PW/scale_h.f90 1.7 PW/setup.f90 1.37 PW/stres_us.f90 1.12 PW/sum_band.f90 1.26 PW/summary.f90 1.21 PW/upf_to_internal.f90 1.12 PW/usnldiag.f90 1.5 PW/wfcinit.f90 1.19 PWCOND/allocate_cond.f90 1.4 PWCOND/compbs.f90 1.2 PWCOND/init_cond.f90 1.4 PWCOND/transmit.f90 1.3 upftools/read_upf.f90 1.5 | More USPP_related variables moved to Modules/uspp.f90 Note that lqx => lmaxq for consistency with other names (those ending in x are static dimensioning) Beware unexpected side effects (PG) |
17:52 | giannozz |
CPV/cplib.f90
1.57 CPV/cpr.f90 1.37 CPV/cprstart.f90 1.9 CPV/cprsub.f90 1.36 CPV/input.f90 1.28 CPV/modules.f90 1.28 CPV/read_pseudo.f90 1.15 | More USPP_related variables moved to Modules/uspp.f90 Note that nhx => nhm for consistency with other names (those ending in x are static dimensioning) Parameter ipp no longer needed: PP name convention as in PWscf (PG) |
16:22 | degironc |
Modules/parameters.f90
1.11 | unnecessary change in parameters removed |
16:19 | degironc |
Makefile
1.63 Modules/parameters.f90 1.10 PH/adddvscf.f90 1.4 PH/cg_psi.f90 1.5 PH/cgsolve_all.f90 1.8 PH/ef_shift.f90 1.10 PH/solve_linter.f90 1.19 PH/write_dyn_on_file.f90 1.4 PH/write_epsilon_and_zeu.f90 1.5 | PH: cleanup of cgsolve_all in order to reduce memory use. zstar, epsilon and dynamical matrices written with 8 digits only (it should not make any significant difference and it should be easier to spot differences in dynmat files if 0.123456789E-10 is treated as zero) symmetrization is applied already to drho (not anymore to dvscf) (SdG) |
14:01 | dalcorso |
PWCOND/poten.f90
1.2 | Bug fix: now PWCOND works also when nrx1 or nrx3 is different from nr1 or nr3 (Contributed by A. Smogunov). |
12:54 | dalcorso |
D3/Makefile
1.64 Gamma/Makefile 1.66 PH/Makefile 1.64 PP/Makefile 1.73 PW/Makefile 1.63 PW/allocate_fft.f90 1.10 PW/allocate_wfc.f90 1.10 PW/make_pointlists.f90 1.1 PWCOND/Makefile 1.32 | Cleanup of PWNC. |
2004-05-28 | |||
15:45 | sbraccia |
Modules/input_parameters.f90
1.33 Modules/io_routines.f90 1.11 Modules/neb_base.f90 1.17 Modules/read_cards.f90 1.24 | NEB: added the possibility of specifying one or several intermediate images in the input file (see INPUT_PW). Back-compatible with the old input files. C.S. |
10:29 | giannozz |
Gamma/cg_readin.f90
1.14 PH/phq_readin.f90 1.21 PP/bands.f90 1.17 PP/chdens.f90 1.30 PP/dos.f90 1.16 PP/plotband.f90 1.9 PP/postproc.f90 1.8 PP/projwfc.f90 1.22 PW/input.f90 1.78 PW/startup.f90 1.26 PWCOND/do_cond.f90 1.5 pwtools/matdyn.f90 1.10 pwtools/q2r.f90 1.8 | iargc explicitely declared |
2004-05-27 | |||
18:26 | deinzer |
PH/phqscf.f90
1.9 PW/ccgdiagg.f90 1.7 | Added missing use statements when compiled with -DDEBUG |
17:29 | ballabio |
Gamma/cg_readin.f90
1.13 PP/dos.f90 1.15 PP/projwfc.f90 1.21 PWCOND/do_cond.f90 1.4 | again more "program -in input" [Gerardo] |
16:54 | ballabio |
pwtools/matdyn.f90
1.9 pwtools/q2r.f90 1.7 | more "program -in input" added [Gerardo] |
16:12 | ballabio |
PP/bands.f90
1.16 PP/chdens.f90 1.29 PP/postproc.f90 1.7 | Added support for "program -in input" where program = pp.x, chdens.x, bands.x [Gerardo] |
15:52 | giannozz |
PH/phq_readin.f90
1.20 | Missing variable definition |
15:19 | ballabio |
PH/phq_readin.f90
1.19 | Added support for "ph.x -in input" [Gerardo] |
14:36 | moscac |
PW/sgama.f90
1.6 | minus_q = .false. in non collinear calculation case and other small modifications. |
14:14 | kokalj |
pwtools/path_int.f90
1.7 | updating the program to new NEB restart-file format (tone) |
13:36 | ballabio |
Makefile
1.62 | [no log message] |
12:30 | deinzer |
Makefile
1.61 makedeps.sh 1.9 install/makedeps.sh 1.9 | make raman creates now the executable ram.x in directory Raman |
2004-05-26 | |||
15:10 | ballabio |
include/machine.h
1.22 | workaround for problem with MPI on the Linux cluster at Cineca [Gerardo] |
11:04 | giannozz |
CPV/cplib.f90
1.56 CPV/cprsub.f90 1.35 CPV/modules.f90 1.27 CPV/read_pseudo.f90 1.14 D3/Makefile 1.63 D3/d3_init.f90 1.9 D3/d3_summary.f90 1.8 Gamma/Makefile 1.65 Gamma/cg_summary.f90 1.4 Modules/read_namelists.f90 1.37 Modules/uspp.f90 1.3 PH/Makefile 1.63 PH/addusddens.f90 1.10 PH/addusddense.f90 1.6 PH/addusldos.f90 1.8 PH/compute_qdipol.f90 1.10 PH/dvanqq.f90 1.10 PH/localdos.f90 1.12 PH/newdq.f90 1.9 PH/phq_init.f90 1.20 PH/phq_summary.f90 1.8 PH/set_drhoc.f90 1.9 PP/Makefile 1.72 PP/addusdens1d.f90 1.9 PP/dos.f90 1.14 PP/local_dos.f90 1.15 PP/poormanwannier.f90 1.4 PP/projwfc.f90 1.20 PW/Makefile 1.62 PW/addusdens.f90 1.11 PW/addusforce.f90 1.13 PW/addusstress.f90 1.7 PW/allocate_nlpot.f90 1.16 PW/atomic_wfc.f90 1.9 PW/bp_c_phase.f90 1.24 PW/bp_calc_btq.f90 1.9 PW/bp_qvan3.f90 1.8 PW/dndepsilon.f90 1.13 PW/dndtau.f90 1.15 PW/dprojdepsilon.f90 1.13 PW/dprojdtau.f90 1.11 PW/dqvan2.f90 1.9 PW/gen_at_dj.f90 1.10 PW/gen_at_dy.f90 1.10 PW/gen_us_dj.f90 1.10 PW/gen_us_dy.f90 1.10 PW/init_at_1.f90 1.5 PW/init_us_1.f90 1.19 PW/init_us_2.f90 1.7 PW/init_vloc.f90 1.7 PW/memory.f90 1.16 PW/new_ns.f90 1.16 PW/newd.f90 1.16 PW/pwcom.f90 1.63 PW/qvan2.f90 1.11 PW/read_ncpp.f90 1.16 PW/readin.f90 1.13 PW/readnewvan.f90 1.13 PW/readvan.f90 1.14 PW/restart.f90 1.33 PW/s_psi.f90 1.9 PW/saveall.f90 1.18 PW/scale_h.f90 1.6 PW/setup.f90 1.36 PW/stres_loc.f90 1.13 PW/stres_us.f90 1.11 PW/sum_band.f90 1.25 PW/summary.f90 1.20 PW/tabd.f90 1.9 PW/upf_to_internal.f90 1.11 PW/vhpsi.f90 1.10 PWCOND/Makefile 1.31 PWCOND/allocate_cond.f90 1.3 PWCOND/four.f90 1.6 PWCOND/init_cond.f90 1.3 | Part of the variables for ultrasoft pseudopotentials have been moved to a new module uspp_param, shared between PW and CP (in file Modules/uspp.f90) The flag newpseudo is no longer used to decide whether states with oc=0 are bound or not: for those states, and only for the old RRKJ format, oc is set to a negative value, and this signals that they are not bound. Not elegant but simpler than it used to be. The converter to UPF format did not include those states anyway. Beware unexpected side effects! |
09:37 | dalcorso |
PP/postproc.f90
1.6 | Small bug fix: kpoint was broadcasted twice, n_atom_wfc was not used. |
2004-05-25 | |||
14:43 | deinzer |
Gamma/Makefile
1.64 | added reference to PW/set_kplusb |
14:21 | deinzer |
PW/Makefile
1.61 PW/input.f90 1.77 PW/pwcom.f90 1.62 PW/set_kplusb.f90 1.1 PW/setup.f90 1.35 Modules/control_flags.f90 1.14 Modules/input_parameters.f90 1.32 Modules/read_namelists.f90 1.36 | Changes in pw to calculate the Raman tensor via the 2n+1 theorem. A new calculation called 'raman' is now available. For each k point additional points at k+b will be generated and a nscf calculation will be performed. The b vectors are small vectors either in cartesian coordinates or along the direction along to the nearest neighbours. A new input card named raman is introduced. New variables: b_length: the length of the b vectors lcart: if .true. cartesian direction (default) if .false. in direction to the nearest neighbours |
13:01 | giannozz |
PP/plot_io.f90
1.10 | Opened file not closed |
06:56 | giannozz |
PW/move_ions.f90
1.29 | Ambiguous definition of bfgs removed |
2004-05-24 | |||
16:00 | degironc |
PW/add_efield.f90
1.10 PW/compute_dip.f90 1.9 PW/electrons.f90 1.42 PW/input.f90 1.76 PW/potinit.f90 1.16 PW/restart_in_ions.f90 1.11 PW/setlocal.f90 1.10 PW/update_pot.f90 1.22 PW/v_of_rho.f90 1.13 | 24 May 2004 density/potential mixing procedure in presence of an electric field has been changed. - Density mixing is now available. - Explicit mixing of the dipole moment in potential mixing has been removed (in my opinion it was spurious). If anybody experiences bad convergence with the present scheme please let me know. (SdG) |
2004-05-21 | |||
16:39 | dalcorso |
atomic_doc/pseudo-gen/reference/OPBE.RRKJ3
1.2 atomic_doc/pseudo-gen/reference/Ptrel.RRKJ3.UPF 1.2 atomic_doc/pseudo-gen/reference/as.out 1.2 atomic_doc/pseudo-gen/reference/o.out 1.2 atomic_doc/pseudo-gen/reference/pt.out 1.2 | Updated reference output with changes due to the change of the orthogonalization of the wavefunctions. |
16:19 | giannozz |
D3/Makefile
1.62 Gamma/Makefile 1.63 Modules/functionals.f90 1.5 PH/Makefile 1.62 PH/star_q.f90 1.9 PP/Makefile 1.71 PW/Makefile 1.60 PW/irrek.f90 1.6 PW/kpoint_grid.f90 1.6 PW/noncol.f90 1.5 PW/set_kup_and_kdw.f90 1.5 PW/setup.f90 1.34 PW/sgam_at_mag.f90 1.1 PW/sgama.f90 1.5 PWCOND/Makefile 1.30 atomic/ld1.f90 1.2 atomic/ld1_readin.f90 1.3 atomic/ld1_writeout.f90 1.2 atomic_doc/INPUT_LD1 1.2 atomic_doc/all-electron/test.job 1.2 atomic_doc/pseudo-gen/test.job 1.2 atomic_doc/pseudo-test/test.job 1.2 pwtools/Makefile 1.37 pwtools/matdyn.f90 1.8 | Merged noncolinear and colinear symmetries (routines sgama, irrek). Variable degspin removed, constant degspin=2 left. Please check for unintended effects! |
11:15 | sbraccia |
Modules/bfgs_module.f90
1.26 PW/electrons.f90 1.41 PW/move_ions.f90 1.28 PW/output_tau.f90 1.10 PW/pwcom.f90 1.61 PW/pwscf.f90 1.22 | A new check has been added in move_ions in the case of BFGS+LSDA: if when the convergence is achieved the absolute magnetization (computed in electrons and now saved in the module lsda_mod) is less than 1.D-8 a new scf cycle is performed starting from atomic potential and wcfs and the BFGS convergence is checked again. To be tested. Removed some unused variables from pwscf. C.S. |
08:09 | sbraccia |
Modules/io_routines.f90
1.10 | Again a couple of errors highlighted by Tone in the format of the NEB restart file (file prefix.neb) at lines 369 and 377. C.S. |
2004-05-20 | |||
15:00 | sbraccia |
Modules/io_routines.f90
1.9 | Fixed an error highlighted by Tone in the format of the NEB restart file (file prefix.neb): ELSATIC vs ELASTIC C.S. |
13:25 | giannozz |
atomic_doc/ChangeLog
1.1 atomic_doc/INPUT_LD1 1.1 atomic_doc/README 1.1 atomic_doc/all-electron/AAREADME 1.1 atomic_doc/all-electron/ar.in 1.1 atomic_doc/all-electron/clean.sh 1.1 atomic_doc/all-electron/cu.in 1.1 atomic_doc/all-electron/cu1.in 1.1 atomic_doc/all-electron/f.in 1.1 atomic_doc/all-electron/fe.in 1.1 atomic_doc/all-electron/h.in 1.1 atomic_doc/all-electron/he.in 1.1 atomic_doc/all-electron/mg.in 1.1 atomic_doc/all-electron/pt.in 1.1 atomic_doc/all-electron/test.job 1.1 atomic_doc/all-electron/u.in 1.1 atomic_doc/all-electron/u1.in 1.1 atomic_doc/all-electron/w.in 1.1 atomic_doc/all-electron/reference/ar.out 1.1 atomic_doc/all-electron/reference/cu.out 1.1 atomic_doc/all-electron/reference/cu1.out 1.1 atomic_doc/all-electron/reference/f.out 1.1 atomic_doc/all-electron/reference/fe.out 1.1 atomic_doc/all-electron/reference/h.out 1.1 atomic_doc/all-electron/reference/he.out 1.1 atomic_doc/all-electron/reference/mg.out 1.1 atomic_doc/all-electron/reference/pt.out 1.1 atomic_doc/all-electron/reference/u.out 1.1 atomic_doc/all-electron/reference/u1.out 1.1 atomic_doc/all-electron/reference/w.out 1.1 atomic_doc/pseudo-gen/AAREADME 1.1 atomic_doc/pseudo-gen/al.in 1.1 atomic_doc/pseudo-gen/as.in 1.1 atomic_doc/pseudo-gen/clean.sh 1.1 atomic_doc/pseudo-gen/o.in 1.1 atomic_doc/pseudo-gen/pt.in 1.1 atomic_doc/pseudo-gen/test.job 1.1 atomic_doc/pseudo-gen/reference/Al.rrkj3 1.1 atomic_doc/pseudo-gen/reference/Asrel.RRKJ3.UPF 1.1 atomic_doc/pseudo-gen/reference/OPBE.RRKJ3 1.1 atomic_doc/pseudo-gen/reference/Ptrel.RRKJ3.UPF 1.1 atomic_doc/pseudo-gen/reference/al.out 1.1 atomic_doc/pseudo-gen/reference/as.out 1.1 atomic_doc/pseudo-gen/reference/o.out 1.1 atomic_doc/pseudo-gen/reference/pt.out 1.1 atomic_doc/pseudo-test/AAREADME 1.1 atomic_doc/pseudo-test/Al.rrkj3 1.1 atomic_doc/pseudo-test/Asrel.RRKJ3.UPF 1.1 atomic_doc/pseudo-test/Garel.ld1 1.1 atomic_doc/pseudo-test/NiUSPBE.RRKJ3 1.1 atomic_doc/pseudo-test/OPBE.RRKJ3.UPF 1.1 atomic_doc/pseudo-test/RhUSPBEnlcc.RRKJ3.UPF 1.1 atomic_doc/pseudo-test/S.gon 1.1 atomic_doc/pseudo-test/al.in 1.1 atomic_doc/pseudo-test/as.in 1.1 atomic_doc/pseudo-test/clean.sh 1.1 atomic_doc/pseudo-test/ga.in 1.1 atomic_doc/pseudo-test/ni.in 1.1 atomic_doc/pseudo-test/o.in 1.1 atomic_doc/pseudo-test/rh.in 1.1 atomic_doc/pseudo-test/s.in 1.1 atomic_doc/pseudo-test/test.job 1.1 atomic_doc/pseudo-test/reference/Garel.tm.UPF 1.1 atomic_doc/pseudo-test/reference/al.out 1.1 atomic_doc/pseudo-test/reference/as.out 1.1 atomic_doc/pseudo-test/reference/ga.out 1.1 atomic_doc/pseudo-test/reference/ni.out 1.1 atomic_doc/pseudo-test/reference/rh.out 1.1 atomic_doc/pseudo-test/reference/s.out 1.1 | Tests and documentation for atomic code added |
09:21 | giannozz |
atomic/atomic_number.f90
1.1 | sorry... |
2004-05-19 | |||
16:56 | giannozz |
configure
1.46 Modules/functionals.f90 1.4 Modules/io_routines.f90 1.8 Modules/parser.f90 1.12 Modules/read_cards.f90 1.23 Modules/readpseudo.f90 1.9 atomic/Makefile 1.3 atomic/capital.f90 1.2 atomic/ld1_readin.f90 1.2 atomic/matches.f90 1.2 flib/Makefile 1.25 flib/capital.f90 1.1 flib/matches.f90 1.1 install/configure 1.46 pwtools/Makefile 1.36 pwtools/path_int.f90 1.6 upftools/fpmd2upf.f90 1.3 upftools/nclib.f90 1.4 | Functions "capital" and "matches" taken out of module "parser" and added to flib; duplicated routines removed. Manual update. |
15:08 | profeta |
flib/lapack.f
1.12 | update lapack with routines needed by the atomic code and its dependencies: dgesv.f dgetrs.f dptsv.f dpttrf.f dpttrs.f dptts2.f |
2004-05-18 | |||
16:32 | degironc |
PW/restart.f90
1.32 | set value of gamma_only=lgamma after read_restart_header |
11:05 | ballabio |
atomic/Makefile
1.2 | [no log message] |
10:34 | ballabio |
pwtools/path_int.f90
1.5 | [no log message] |
10:32 | ballabio |
configure
1.45 configure.ac 1.29 install/configure 1.45 install/configure.ac 1.29 | removed obsoleted compiler flag -DHAS_ZHEGVX [Gerardo] |
2004-05-17 | |||
11:41 | sbraccia |
Modules/formats.f90
1.6 Modules/io_files.f90 1.12 Modules/io_routines.f90 1.7 Modules/minimization_routines.f90 1.4 Modules/neb_base.f90 1.16 Modules/neb_variables.f90 1.7 PW/compute_scf.f90 1.12 | Several minor bugs in the NEB machinery (mainly related to the restart procedure) have been fixed: this required a partial reorganization of the restart-file (prefix.neb) that is no longer compatible with the previous one. Now the restart mechanism is much more robust. C.S. |
06:29 | sbraccia |
Modules/read_cards.f90
1.22 | Kinds were loaded two times. C.S. |
06:28 | sbraccia |
PW/openfil.f90
1.14 | Cleanup. C.S. |
06:27 | sbraccia |
PW/coset.f90
1.5 | Division by zero without any check: added an error message. C.S. |
2004-05-14 | |||
16:02 | sbraccia |
PW/restart.f90
1.31 | Bug: unit 4 was left opened. WARNING: too many routines are using unit 4 without any check on the status of the unit. This is source of bugs that are not easy to find out. C.S. |
15:33 | giannozz |
Makefile
1.60 makedeps.sh 1.8 atomic/Makefile 1.1 atomic/all_electron.f90 1.1 atomic/ascheq.f90 1.1 atomic/ascheqlocps.f90 1.1 atomic/ascheqps.f90 1.1 atomic/capital.f90 1.1 atomic/cfdsol.f90 1.1 atomic/charge.f90 1.1 atomic/chargeps.f90 1.1 atomic/compute_chi.f90 1.1 atomic/compute_det.f90 1.1 atomic/compute_phi.f90 1.1 atomic/compute_phipot.f90 1.1 atomic/compute_phius.f90 1.1 atomic/compute_solution.f90 1.1 atomic/constants.f90 1.1 atomic/date_and_tim.f90 1.1 atomic/descreening.f90 1.1 atomic/dir_outward.f90 1.1 atomic/dirsol.f90 1.1 atomic/dmixp.f90 1.1 atomic/do_mesh.f90 1.1 atomic/el_config.f90 1.1 atomic/elsd.f90 1.1 atomic/elsdps.f90 1.1 atomic/errore.f90 1.1 atomic/esic.f90 1.1 atomic/exc_t.f90 1.1 atomic/find_qi.f90 1.1 atomic/gener_pseudo.f90 1.1 atomic/hartree.f90 1.1 atomic/int_0_inf_dr.f90 1.1 atomic/integrate_inward.f90 1.1 atomic/integrate_outward.f90 1.1 atomic/intref.f90 1.1 atomic/invmat1.f90 1.1 atomic/ld1.f90 1.1 atomic/ld1_readin.f90 1.1 atomic/ld1_setup.f90 1.1 atomic/ld1_writeout.f90 1.1 atomic/ld1inc.f90 1.1 atomic/lderiv.f90 1.1 atomic/lderivps.f90 1.1 atomic/lschps.f90 1.1 atomic/matches.f90 1.1 atomic/new_potential.f90 1.1 atomic/newd_at.f90 1.1 atomic/nodenum.f90 1.1 atomic/normalize.f90 1.1 atomic/openfil.f90 1.1 atomic/parameters.f90 1.1 atomic/pseudo_types.f90 1.1 atomic/pseudovloc.f90 1.1 atomic/read_newpseudo.f90 1.1 atomic/read_pseudo.f90 1.1 atomic/read_pseudo_module.f90 1.1 atomic/read_pseudoupf.f90 1.1 atomic/run_pseudo.f90 1.1 atomic/run_test.f90 1.1 atomic/scf.f90 1.1 atomic/seriebes.f90 1.1 atomic/series.f90 1.1 atomic/set_rho_core.f90 1.1 atomic/sic_correction.f90 1.1 atomic/sph_besr.f90 1.1 atomic/start_potps.f90 1.1 atomic/starting_potential.f90 1.1 atomic/trou.f90 1.1 atomic/vext.f90 1.1 atomic/vpack.f90 1.1 atomic/vxc_t.f90 1.1 atomic/vxcgc.f90 1.1 atomic/write_paw_recon.f90 1.1 atomic/write_pseudo.f90 1.1 atomic/write_results.f90 1.1 atomic/write_resultsps.f90 1.1 atomic/write_upf.f90 1.1 install/makedeps.sh 1.8 | PP generation code added in atomic/ - still some cleanup to do Please do not work any longer on the old branches!!! |
13:08 | sbraccia |
PW/move_ions.f90
1.27 | Bug-fix: is particular cases an empty prefix.update file was created causing a crash at the next iteration. (NOT present in the web version). C.S. |
13:06 | sbraccia |
flib/error.f90
1.9 | Some info was written on stdout instead of "*". C.S. |
12:55 | giannozz |
Makefile
1.59 makedeps.sh 1.7 Modules/functionals.f90 1.3 PW/functionals.f90 1.6 PW/lsda_functionals.f90 1.7 install/makedeps.sh 1.7 | Updated functionals and installation mechanisms, ready for addition of atomic code. Doc update. |
2004-05-13 | |||
20:50 | giannozz |
PW/atomic_rho.f90
1.13 PW/set_vrs.f90 1.4 | more noncolinear merge |
16:56 | giannozz |
Modules/functionals.f90
1.2 | keyword "revPBE" recognized by which_dft Beware: potential for trouble with PBE and the like... |
13:46 | sbraccia |
Modules/io_routines.f90
1.6 Modules/neb_base.f90 1.15 PW/compute_scf.f90 1.11 | Some clean-up in the NEB machinery. C.S. |
13:13 | ballabio |
PW/diis_module.f90
1.2 | workarounds for ifort and g95 compiler bugs [Gerardo] |
10:04 | giannozz |
PP/pw2casino.f90
1.19 | Calculation of E local not correct in pw2casino (noticed by Dario) |
09:41 | sbraccia |
PW/mix_rho.f90
1.27 | Fixed a severe bug in the mixing of spin polarized systems with the local-TF screening (highlighted by SdG). The bug is also present in the web version. C.S. |
2004-05-12 | |||
14:21 | ballabio |
configure
1.44 install/configure 1.44 configure.ac 1.28 install/configure.ac 1.28 | now should work also if compilers have nonstandard names (on Linux) [Gerardo] |
2004-05-11 | |||
21:08 | giannozz |
Gamma/a_h.f90
1.9 Gamma/dvpsi_e.f90 1.11 Gamma/h_h.f90 1.6 Gamma/solve_e.f90 1.11 Gamma/solve_ph.f90 1.12 PH/add_dkmds.f90 1.5 PH/add_for_charges.f90 1.4 PH/add_zstar_ue_us.f90 1.6 PH/allocate_phq.f90 1.10 PH/cg_psi.f90 1.4 PH/cgsolve_all.f90 1.7 PH/dvkb3.f90 1.4 PH/dvpsi_e.f90 1.15 PH/h_psiq.f90 1.7 PH/localdos.f90 1.11 PH/solve_e.f90 1.18 PH/solve_linter.f90 1.18 PH/zstar_eu_us.f90 1.6 PP/local_dos1d.f90 1.7 PP/plan_avg.f90 1.10 PP/poormanwannier.f90 1.3 PP/projwfc.f90 1.19 PP/pw2casino.f90 1.18 PW/add_vuspsi.f90 1.7 PW/allocate_wfc.f90 1.9 PW/becmod.f90 1.4 PW/c_bands.f90 1.28 PW/clean_pw.f90 1.15 PW/dndepsilon.f90 1.12 PW/dndtau.f90 1.14 PW/force_us.f90 1.12 PW/ortho.f90 1.8 PW/orthoatwfc.f90 1.10 PW/rbecmod.f90 1.3 PW/read_file.f90 1.15 PW/stres_us.f90 1.10 PW/sum_band.f90 1.24 PW/wfcinit.f90 1.18 | becp = <beta|psi> allocated only when needed (except in phonon where it is still allocated at the beginning) - misc cleanup |
08:46 | giannozz |
D3/Makefile
1.61 Gamma/Makefile 1.62 PH/Makefile 1.61 PP/Makefile 1.70 PW/cdiisg.f90 1.13 PWCOND/Makefile 1.29 | Makefile and doc update |
08:11 | sbraccia |
PW/Makefile
1.59 PW/c_bands.f90 1.27 PW/cegterg.f90 1.12 PW/cgramg1.f90 1.5 PW/diis_module.f90 1.1 PW/electrons.f90 1.40 PW/g_psi.f90 1.7 PW/g_psi_mod.f90 1.5 PW/print_clock_pw.f90 1.12 PW/pwcom.f90 1.60 PW/regterg.f90 1.3 | Yet another version of the DIIS algorithm (it substitutes the previous one). This version is slower (but not dramatically) than davidson for small systems, faster for large systems (the cross-over is around 300 bands), but there is space for further improvements. A gamma-point version is also implemented (previously missing). An "holes-sniffer" is implemented to prevent holes in the eigenvalues spectrum. C.S. |
2004-05-10 | |||
16:13 | sbraccia |
PW/gradcorr.f90
1.8 | Added a cut-off on zeta ( ( -1.0 - 1.D-6 ) < zeta < ( 1.0 - 1.D-6 ) ) to prevent the divergences of the correlation part of the PBE potential. C.S. |
16:00 | ballabio |
pwtools/dist.f
1.7 | fixed problem with pgi [Gerardo] |
14:16 | giannozz |
PH/phq_setup.f90
1.13 | Added check (tetrahedra not allowed) |
13:36 | giannozz |
PW/startup.f90
1.25 | last lost commit fixed |
13:18 | sbraccia |
PW/mix_rho.f90
1.26 | Again a fix for the bug in local-TF screening (lost in the last commit). C.S. |
10:37 | dalcorso |
PW/input.f90
1.75 | The variable lspinorb has been deleted from input.f90. Please make cvs co before commit. |
2004-05-09 | |||
20:20 | giannozz |
PW/force_cc.f90
1.9 PW/force_corr.f90 1.10 | More non-collinear cleanup |
17:05 | giannozz |
PW/stress.f90
1.9 | Cleanup of duplicated or unimplemented routines in PWNC/ |
2004-05-08 | |||
10:24 | giannozz |
TODO
1.40 PH/addusddens.f90 1.9 PH/addusddense.f90 1.5 PH/addusldos.f90 1.7 PH/dvanqq.f90 1.9 PH/newdq.f90 1.8 PP/addusdens1d.f90 1.8 PP/average.f90 1.18 PP/elf.f90 1.11 PP/ggen1d.f90 1.6 PP/local_dos1d.f90 1.6 PP/plan_avg.f90 1.9 PP/postproc.f90 1.5 PP/punch_plot.f90 1.15 PP/pw2wan.f90 1.19 PP/stm.f90 1.15 PP/voronoy.f90 1.11 PP/work_function.f90 1.9 PW/addusdens.f90 1.10 PW/addusforce.f90 1.12 PW/addusstress.f90 1.6 PW/allocate_nlpot.f90 1.15 PW/clean_pw.f90 1.14 PW/init_us_1.f90 1.18 PW/newd.f90 1.15 PW/pwcom.f90 1.59 | Cleanup: pwcom no longer used in PP/ qgm is now a local variable as it should be |
2004-05-07 | |||
17:42 | giannozz |
Gamma/Makefile
1.61 | restart.o was loaded twice |
17:33 | cazzato |
PP/openfil_pp.f90
1.1 | [no log message] |
17:21 | cazzato |
D3/Makefile
1.60 D3/openfild3.f90 1.7 D3/stop_d3.f90 1.7 Gamma/Makefile 1.60 Gamma/cg_setup.f90 1.15 PH/Makefile 1.60 PH/openfilq.f90 1.12 PH/phq_readin.f90 1.18 PH/stop_ph.f90 1.11 PP/Makefile 1.69 PP/bands.f90 1.15 PP/efg.f90 1.13 PP/poormanwannier.f90 1.2 PP/postproc.f90 1.4 PP/projwfc.f90 1.18 PP/pw2casino.f90 1.17 PP/pw2wan.f90 1.18 PP/stop_pp.f90 1.7 PW/input.f90 1.74 PW/mix_rho.f90 1.25 PW/openfil.f90 1.13 PW/punch.f90 1.17 PW/read_file.f90 1.14 PW/restart.f90 1.30 PW/restart_from_file.f90 1.10 PW/startup.f90 1.24 PW/stop_pw.f90 1.15 PW/write_config_to_file.f90 1.8 | the new punch routine, which writes on the .save file (instead of .pun), is now the default. Moreover, if the wf_collect flag (in the control namelist) is true, it collects all wave functions and store them in the same file. The phonon and postprocessing codes can handle this new .save file. |
16:47 | giannozz |
Modules/parser.f90
1.11 | Bad format, doc update |
16:45 | giannozz |
flib/blas.f
1.6 flib/lapack.f 1.11 | Old version of dnrm2 moved out of lapack.f and replaced (in blas.f, where it belongs) with a version that does not contain ASSIGN |
16:15 | sbraccia |
PW/mix_rho.f90
1.24 | Fixed a very insidious bug in the local-TF screening (already present in version 1.2.0). C.S. |
15:48 | sbraccia |
PW/startup.f90
1.23 | Variable nimage was not initialized. C.S. |
2004-05-06 | |||
13:06 | ballabio |
configure
1.43 configure.ac 1.27 install/configure 1.43 install/configure.ac 1.27 PH/addcore.f90 1.7 PH/cgsolve_all.f90 1.6 PH/compute_dvloc.f90 1.5 PH/dvqpsi_us.f90 1.10 PH/dvqpsi_us_only.f90 1.5 PH/psidspsi.f90 1.5 PP/plotband.f90 1.8 PW/addusforce.f90 1.11 PW/cubicsym.f90 1.6 PW/dqvan2.f90 1.8 PW/functionals.f90 1.5 PW/gen_us_dj.f90 1.9 PW/gen_us_dy.f90 1.9 PW/hexsym.f90 1.7 PW/init_paw_2.f90 1.5 PW/init_us_2.f90 1.6 PW/lsda_functionals.f90 1.6 PW/qvan2.f90 1.10 clib/cp.h 1.19 flib/erf.f90 1.4 upftools/nclib.f90 1.3 | added support for g95 several small fixes to get it to compile [Gerardo] |
12:42 | dalcorso |
Modules/read_namelists.f90
1.35 | startingwfc should be atomic in a nscf calculation. |
11:18 | ballabio |
pwtools/dist.f
1.6 pwtools/ev.f 1.3 | another small fix [Gerardo] |
11:00 | ballabio |
PW/vcsubs.f90
1.9 PW/write_ns.f90 1.10 | small fix on some formats (1x in place of x) [Gerardo] |
2004-05-05 | |||
12:32 | sbraccia |
Modules/input_parameters.f90
1.31 | oops ... C.S. |
12:22 | sbraccia |
CPV/compute_scf.f90
1.3 Modules/input_parameters.f90 1.30 PW/compute_scf.f90 1.10 | Variable reset_vel was not declared in input_parameters. Some cleanup of the neb-driver for all the codes. C.S. |
09:34 | ballabio |
Modules/neb_base.f90
1.14 | applied workaround for ifort internal compiler error [Gerardo] |
2004-05-04 | |||
16:18 | ballabio |
configure
1.42 configure.ac 1.26 install/configure 1.42 install/configure.ac 1.26 | fixed --disable-parallel [Gerardo] |
11:05 | ballabio |
configure
1.41 configure.ac 1.25 install/configure 1.41 install/configure.ac 1.25 | [no log message] |
09:39 | giannozz |
upftools/cpmd2upf.f90
1.6 | cpmdtoupf bug fixed |
2004-05-03 | |||
14:23 | dalcorso |
Modules/read_namelists.f90
1.34 | Missing changes added. |
11:14 | sbraccia |
Modules/input_parameters.f90
1.29 PW/input.f90 1.73 | Fixed an error in my last commit. C.S. |
08:48 | sbraccia |
Modules/bfgs_module.f90
1.25 Modules/constants.f90 1.9 Modules/input_parameters.f90 1.28 Modules/io_routines.f90 1.5 Modules/neb_base.f90 1.13 Modules/neb_variables.f90 1.6 Modules/read_namelists.f90 1.33 PW/input.f90 1.72 | NEB: 1) a backup copy of the restart file is written at each iteration on the scratch directory. 2) velocities can be reset (reset_vel keyword) when restarting from file. Cleanup of bfgs stuff. C.S. |
08:31 | dalcorso |
PW/sph_ind.f90
1.2 PW/spinor.f90 1.2 PW/upf_to_internal.f90 1.10 | Added licence to the new routines and other small changes. |
08:08 | dalcorso |
Modules/parameters.f90
1.9 PW/init_us_1.f90 1.17 PW/input.f90 1.71 PW/saveall.f90 1.17 PW/setup.f90 1.33 PW/summary.f90 1.19 | Support for s.o.: changes to PW routines: init_us_1 : dvan coefficients are recalculated qq_spinorb coefficients are defined setup : added code to average a s.o. pseudopotential and use it as a standard pseudopotential. (Still not working with US) |
2004-05-01 | |||
11:34 | dalcorso |
PW/newd.f90
1.14 | Missing change. |
2004-04-30 | |||
14:58 | dalcorso |
D3/Makefile
1.59 Gamma/Makefile 1.59 PH/Makefile 1.59 PP/Makefile 1.68 PW/Makefile 1.58 PW/sph_ind.f90 1.1 PW/spinor.f90 1.1 PWCOND/Makefile 1.28 | Added two routines for s.o. |
14:26 | giannozz |
configure
1.40 configure.ac 1.24 PP/projwfc.f90 1.17 include/machine.h 1.21 install/configure 1.40 install/configure.ac 1.24 | DIRECT_IO_FACTOR for intel compiler reverted to 8, compiler option used instead. Lowdin charges are printed for each spin component (PG) |
13:16 | dalcorso |
Modules/input_parameters.f90
1.27 Modules/pseudo_types.f90 1.6 Modules/read_namelists.f90 1.32 Modules/readpseudo.f90 1.8 PW/input.f90 1.70 PW/setup.f90 1.32 PW/upf_to_internal.f90 1.9 | Reading of a spin-orbit (UPF?) pseudopotential written by the atomic code. Added the variable lspinorb in input. |
12:40 | sbraccia |
Modules/read_namelists.f90
1.31 | Setting startingwfc="file" in the case of nscf calculations was a bad idea. I apologize. C.S. |
08:51 | dalcorso |
D3/d0rhod2v.f90
1.10 D3/d3vrho.f90 1.9 D3/dqrhod2v.f90 1.9 D3/dvdpsi.f90 1.5 Gamma/dvpsi_e.f90 1.10 Gamma/dvpsi_kb.f90 1.12 Gamma/rhod2vkb.f90 1.9 Modules/atom.f90 1.2 PP/pw2casino.f90 1.16 PW/addusforce.f90 1.10 PW/allocate_nlpot.f90 1.14 PW/clean_pw.f90 1.13 PW/init_us_1.f90 1.16 PW/newd.f90 1.13 PW/pwcom.f90 1.58 | Introduced variables for spin-orbit support. Changes on these routines are due to the fact that dvan becomes spin dependent and has an additional index. |
07:05 | sbraccia |
Modules/read_namelists.f90
1.30 | Again on the default value of starting***: in the case of a non scf calculation they are both set to "file". C.S. |
2004-04-29 | |||
16:55 | sbraccia |
GUI/Makefile
1.4 | Fixed a bug concerning "make veryclean". C.S. |
15:47 | cavazzon |
Modules/read_cards.f90
1.21 | Bug fix, reading card OCCUPATIONS |
10:08 | sbraccia |
Modules/neb_base.f90
1.12 | oops ... |
09:43 | giannozz |
CPV/cplib.f90
1.55 | FIxed core correction bug introduced yesterday |
09:26 | sbraccia |
Modules/neb_base.f90
1.11 Modules/neb_variables.f90 1.5 PW/compute_scf.f90 1.9 | NEB convergence: when the error on a image is less that 50% of the largest error, that image is "frozen". This procedure (suggested by Tone) saves some scf cycles and gives further stability to the optimization procedure. C.S. |
2004-04-28 | |||
20:48 | giannozz |
PW/init_us_1.f90
1.15 | [no log message] |
11:05 | cavazzon |
flib/sort_gvec.f90
1.3 | variable declaration |
10:57 | cavazzon |
flib/sort_gvec.f90
1.2 | - bug fix, use of uninitialized variable |
10:31 | sbraccia |
flib/error.f90
1.8 | Fixed a bug in the sequence of MPI calls. C.S. |
10:25 | giannozz |
CPV/cplib.f90
1.54 CPV/cpr.f90 1.36 CPV/cprsub.f90 1.34 CPV/modules.f90 1.26 CPV/read_pseudo.f90 1.13 CPV/restart.f90 1.26 D3/Makefile 1.58 D3/d3_init.f90 1.8 D3/d3_setup.f90 1.9 D3/d3_summary.f90 1.7 D3/drho_drc.f90 1.7 D3/dvscf.f90 1.5 Gamma/Makefile 1.58 Gamma/cg_setup.f90 1.14 Gamma/dvpsi_kb.f90 1.11 Gamma/dynmatcc.f90 1.8 Modules/Makefile 1.32 Modules/atom.f90 1.1 Modules/uspp.f90 1.2 PH/Makefile 1.58 PH/compute_qdipol.f90 1.9 PH/dvqpsi_us.f90 1.9 PH/phq_init.f90 1.19 PH/phq_setup.f90 1.12 PH/phq_summary.f90 1.7 PH/set_drhoc.f90 1.8 PP/Makefile 1.67 PW/Makefile 1.57 PW/allocate_nlpot.f90 1.13 PW/bp_qvan3.f90 1.7 PW/clean_pw.f90 1.12 PW/dqvan2.f90 1.7 PW/gen_us_dj.f90 1.8 PW/gen_us_dy.f90 1.8 PW/init_us_1.f90 1.14 PW/init_us_2.f90 1.5 PW/pwcom.f90 1.57 PW/qvan2.f90 1.9 PW/read_ncpp.f90 1.15 PW/readnewvan.f90 1.12 PW/readvan.f90 1.13 PW/restart.f90 1.29 PW/saveall.f90 1.16 PW/setup.f90 1.31 PW/summary.f90 1.18 PW/tabd.f90 1.8 PW/upf_to_internal.f90 1.8 PWCOND/Makefile 1.27 PWCOND/allocate_cond.f90 1.2 PWCOND/four.f90 1.5 | More PP cleanup |
2004-04-27 | |||
16:33 | profeta |
PP/chdens.f90
1.28 | ntypx was no more defined |
15:57 | sbraccia |
Modules/minimization_routines.f90
1.3 Modules/neb_base.f90 1.10 Modules/neb_variables.f90 1.4 Modules/read_cards.f90 1.20 | Fixed some bugs in the NEB machinery. In particular the error was not properly computed so that it was an overestimate of the real error. Some improvements in the output format of a NEB calculation. C.S. |
15:42 | giannozz |
PW/pwcom.f90
1.56 PW/read_ncpp.f90 1.14 | ...oops |
13:44 | giannozz |
TODO
1.39 CPV/cplib.f90 1.53 CPV/cprsub.f90 1.33 CPV/read_pseudo.f90 1.12 CPV/restart.f90 1.25 Modules/io_base.f90 1.20 PH/addcore.f90 1.6 PW/force_cc.f90 1.8 PW/init_vloc.f90 1.6 PW/pwcom.f90 1.55 PW/read_ncpp.f90 1.13 PW/read_pseudo.f90 1.6 PW/readnewvan.f90 1.11 PW/readvan.f90 1.12 PW/restart.f90 1.28 PW/saveall.f90 1.15 PW/set_rhoc.f90 1.12 PW/setup.f90 1.30 PW/stres_cc.f90 1.9 PW/stres_loc.f90 1.12 PW/summary.f90 1.17 PW/upf_to_internal.f90 1.7 | more pseudopotential cleanup |
08:43 | cavazzon |
CPV/cplib.f90
1.52 CPV/cpr.f90 1.35 CPV/cprstart.f90 1.8 | bug fix with the use of clocks |
2004-04-26 | |||
15:02 | giannozz |
CPV/cplib.f90
1.51 CPV/cprsub.f90 1.32 CPV/modules.f90 1.25 CPV/read_pseudo.f90 1.11 | PP cleanup and merge: rucore => vloc_at |
10:53 | cavazzon |
include/machine.h
1.20 | fix: DIRECT_IO_FACTOR properly set for linux / intel compiler |
09:44 | ballabio |
Makefile
1.58 | added missing PP programs to "make links" [Gerardo] |
07:25 | giannozz |
PW/conv_to_num.f90
1.4 | [no log message] |
07:25 | giannozz |
D3/Makefile
1.57 D3/d3_init.f90 1.7 Gamma/Makefile 1.57 Gamma/cg_setup.f90 1.13 Modules/io_base.f90 1.19 PH/Makefile 1.57 PH/phq_init.f90 1.18 PH/setlocq.f90 1.5 PP/Makefile 1.66 PW/Makefile 1.56 PW/dvloc_of_g.f90 1.4 PW/hinit0.f90 1.9 PW/init_us_1.f90 1.13 PW/init_vloc.f90 1.5 PW/pwcom.f90 1.54 PW/read_ncpp.f90 1.12 PW/read_pseudo.f90 1.5 PW/readnewvan.f90 1.10 PW/readvan.f90 1.11 PW/restart.f90 1.27 PW/saveall.f90 1.14 PW/setup.f90 1.29 PW/stres_loc.f90 1.11 PW/upf_to_internal.f90 1.6 PW/vloc_of_g.f90 1.5 PWCOND/Makefile 1.26 | Pseudopotential cleanup: vnl => vloc_at |
2004-04-24 | |||
15:30 | sbraccia |
PW/move_ions.f90
1.26 PW/update_pot.f90 1.21 | Fixed the problem in find_alpha_and_beta(). Cleanup (in these two routines) of the references to the "fake part" of module basis: "use basis" replaced by "use ions_base" for nat and similar variables. C.S. |
11:58 | giannozz |
Modules/io_base.f90
1.18 PW/init_us_1.f90 1.12 PW/read_ncpp.f90 1.11 PW/readnewvan.f90 1.9 PWCOND/four.f90 1.4 flib/ylmr2.f90 1.2 | more 0:ndm => 1:ndm |
2004-04-23 | |||
17:10 | giannozz |
CPV/cplib.f90
1.50 CPV/cprsub.f90 1.31 CPV/modules.f90 1.24 CPV/read_pseudo.f90 1.10 Gamma/cg_setup.f90 1.12 Modules/parameters.f90 1.8 Modules/pseudo_types.f90 1.5 PH/compute_qdipol.f90 1.8 PH/phq_init.f90 1.17 PH/set_drhoc.f90 1.7 PW/atomic_rho.f90 1.12 PW/atomic_wfc.f90 1.8 PW/bp_calc_btq.f90 1.8 PW/force_corr.f90 1.9 PW/gen_at_dj.f90 1.9 PW/gen_at_dy.f90 1.9 PW/gen_us_dj.f90 1.7 PW/gen_us_dy.f90 1.7 PW/hinit0.f90 1.8 PW/init_at_1.f90 1.4 PW/init_paw_1.f90 1.6 PW/init_us_1.f90 1.11 PW/memory.f90 1.15 PW/paw.f90 1.4 PW/pwcom.f90 1.53 PW/pwscf.f90 1.21 PW/read_ncpp.f90 1.10 PW/readnewvan.f90 1.8 PW/readvan.f90 1.10 PW/restart.f90 1.26 PWCOND/four.f90 1.3 | ndm, mmaxx => ndmx ; 0:ndm => ndmx (starting from 0 no longer needed) |
15:54 | ballabio |
configure
1.39 configure.ac 1.23 install/configure 1.39 install/configure.ac 1.23 | added check for MKL 7.0 [Gerardo] |
2004-04-22 | |||
16:04 | ballabio |
configure
1.38 configure.ac 1.22 install/configure 1.38 install/configure.ac 1.22 | Removed checks on sizes of types [Gerardo] |
14:41 | giannozz |
D3/Makefile
1.56 Gamma/Makefile 1.56 PH/Makefile 1.56 PP/Makefile 1.65 PW/Makefile 1.55 PWCOND/Makefile 1.25 | sorry... |
14:28 | giannozz |
CPV/Makefile
1.23 CPV/cplib.f90 1.49 CPV/cprsub.f90 1.30 CPV/modules.f90 1.23 CPV/read_pseudo.f90 1.9 CPV/which_dft.f90 1.4 D3/Makefile 1.55 Gamma/Makefile 1.55 Modules/Makefile 1.31 Modules/functionals.f90 1.1 PH/Makefile 1.55 PP/Makefile 1.64 PW/Makefile 1.54 PW/funct.f90 1.3 PW/read_ncpp.f90 1.9 PW/read_pseudo.f90 1.4 PW/readvan.f90 1.9 PW/upf_to_internal.f90 1.5 PW/which_dft.f90 1.8 PWCOND/Makefile 1.24 | funct.f90 and which_dft moved to Modules/functionals.f90 |
11:25 | sbraccia |
Modules/neb_base.f90
1.9 | Fixed the bug spotted by Taner Yildirim (PW_FORUM). C.S. |
2004-04-21 | |||
17:14 | giannozz |
PP/chdens.f90
1.27 PP/efg.f90 1.12 PP/pw2casino.f90 1.15 PW/add_efield.f90 1.9 PW/bp_c_phase.f90 1.23 PW/compute_dip.f90 1.8 PW/electrons.f90 1.39 PW/forces.f90 1.14 PW/pwcom.f90 1.52 PW/restart.f90 1.25 PW/setup.f90 1.28 PW/stress.f90 1.8 PW/summary.f90 1.16 PW/upf_to_internal.f90 1.4 | Cleanup: zv moved to module "basis" |
17:11 | giannozz |
CPV/cplib.f90
1.48 CPV/cpr.f90 1.34 CPV/cprsub.f90 1.29 CPV/restart.f90 1.24 | L=3 sort of implemented (untested). ng0 => gstart |
14:51 | giannozz |
CPV/cplib.f90
1.47 CPV/cprsub.f90 1.28 | More cleanup. l=3 might work |
12:54 | giannozz |
CPV/cprsub.f90
1.27 | cleanup |
10:33 | giannozz |
CPV/cplib.f90
1.46 CPV/cprsub.f90 1.26 Modules/recvec.f90 1.10 | Derivatives of ylm merged, variable cell works again (maybe). Indices of gx and gxb reversed, cleanup (PG) |
2004-04-20 | |||
14:44 | giannozz |
D3/Makefile
1.54 Gamma/Makefile 1.54 PH/Makefile 1.54 PP/Makefile 1.63 PW/Makefile 1.53 PW/dylmr2.f90 1.4 PWCOND/Makefile 1.23 flib/Makefile 1.24 flib/dylmr2.f90 1.1 | dylmr2.f90 moved to flib/ |
2004-04-19 | |||
20:35 | giannozz |
CPV/cplib.f90
1.45 CPV/cprsub.f90 1.25 CPV/modules.f90 1.22 | More USPP harmonization: aainit, spherical harmonics merged - derivatives of ylm NOT YET, variable cell NOT WORKING |
08:13 | dalcorso |
PW/iweights.f90
1.6 | Bug fix: non-collinear code was not working with insulators and nbnd > nelec/2. |
07:29 | cavazzon |
CPV/input.f90
1.27 | - SIC again - bug fix, allocation in CP |
2004-04-15 | |||
15:11 | giannozz |
PH/elphon.f90
1.11 | Fixed multiple writes to file in parallel execution when calculating electron-phonon coefficients |
2004-04-14 | |||
15:20 | giannozz |
PW/random.f90
1.5 flib/inv3.f90 1.4 | Cleanup |
13:48 | sbraccia |
Modules/check_stop.f90
1.5 Modules/io_files.f90 1.11 Modules/neb_base.f90 1.8 PW/compute_scf.f90 1.8 PW/electrons.f90 1.38 PW/input.f90 1.69 | The exit_file is no longer a parameter (set in io_files.f90 to "EXIT"), but an internal variable set in input.f90 to "prefix.EXIT". This is necessary to allow the user to stop the "correct" job when several jobs are running on the same working directory. C.S. |
11:59 | profeta |
PP/efg.f90
1.11 PW/paw.f90 1.3 | move read_recon subroutine inside paw module for future use in nmr calculation |
08:55 | sbraccia |
flib/error.f90
1.7 | On parallel LINUX machines the error message is written opening the unit "0" on the /dev/stderr device (as is automatically done on AIX). C.S. |
08:21 | sbraccia |
Modules/bfgs_module.f90
1.24 PW/move_ions.f90 1.25 | Fixed a couple of bugs in the lbfgs algorithm. As written now the fix can not be back-ported to the stable release (which has the same problem). Minor cleanup of the entire module. C.S. |
2004-04-13 | |||
22:30 | cavazzon |
CPV/compute_scf.f90
1.2 CPV/cplib.f90 1.44 CPV/cpr.f90 1.33 CPV/input.f90 1.26 CPV/neb_routines.f90 1.4 Modules/input_parameters.f90 1.26 Modules/ions_base.f90 1.7 Modules/read_cards.f90 1.19 Modules/read_namelists.f90 1.29 flib/Makefile 1.23 flib/error.f90 1.6 flib/sort_gvec.f90 1.1 | - Changes in FPMD required by SIC implementation - simplified ionic positions management in FPMD ( many staff moved to Modules/ions_base.f90 - sort_gvec.f90 ( a part of ggen common to FPMD and CP ) |
21:49 | giannozz |
CPV/cplib.f90
1.43 CPV/cpr.f90 1.32 CPV/cprsub.f90 1.24 CPV/modules.f90 1.21 CPV/restart.f90 1.23 D3/Makefile 1.53 Gamma/Makefile 1.53 Modules/Makefile 1.30 Modules/bfgs_module.f90 1.23 Modules/cell_base.f90 1.12 Modules/input_parameters.f90 1.25 Modules/parameters.f90 1.7 Modules/uspp.f90 1.1 PH/Makefile 1.53 PH/compute_qdipol.f90 1.7 PP/Makefile 1.62 PP/efg.f90 1.10 PW/Makefile 1.52 PW/aainit.f90 1.5 PW/bp_calc_btq.f90 1.7 PW/bp_qvan3.f90 1.6 PW/cubicsym.f90 1.5 PW/d_matrix.f90 1.8 PW/dqvan2.f90 1.6 PW/hexsym.f90 1.6 PW/init_paw_1.f90 1.5 PW/init_us_1.f90 1.10 PW/invmat.f90 1.5 PW/memory.f90 1.14 PW/pwcom.f90 1.51 PW/pwscf.f90 1.20 PW/qvan2.f90 1.8 PW/readvan.f90 1.8 PW/restart.f90 1.24 PW/ylmr2.f90 1.5 PWCOND/Makefile 1.22 flib/Makefile 1.22 flib/invmat.f90 1.1 flib/rranf.f90 1.3 flib/ylmr2.f90 1.1 pwtools/Makefile 1.35 pwtools/kpoints.f 1.3 upftools/read_upf.f90 1.4 | First steps in USPP merge between CP and PW: PW: nqfm => nqfx, some us variables and aainit moved to Modules/uspp.f90 (new) CP: lx, lqx => lqmax, lix => lmaxx+1, variables moved, aainit not yet merged invmat moved to flib/ and merged with invmat3 of CP/FPMD, rndm and ylmr2 moved to flib/ in rranf.f90 |
2004-04-08 | |||
15:00 | profeta |
PP/efg.f90
1.9 PW/paw.f90 1.2 | wfc_label were initialize inside type definition which is not standard f90 add a paw_wfc_init subroutine to do the job |
2004-04-07 | |||
16:00 | giannozz |
INSTALL
1.17 configure.old 1.4 install/Make.ia64 1.1 pwtools/Makefile 1.34 | Added support for HP Itanium machines |
15:42 | moscac |
PW/functionals.f90
1.4 PW/lsda_functionals.f90 1.5 PW/which_dft.f90 1.7 | relativistic exchange introduced in case of pseudo generated with Rel. Exch. interaction. |
2004-04-06 | |||
14:38 | kokalj |
GUI/PWgui/src/tclIndex
1.3 GUI/PWgui/ChangeLog 1.6 | [no log message] |
14:38 | kokalj |
GUI/PWgui/modules/pw/pw-event.tcl
1.2 GUI/PWgui/modules/pw/pw.tcl 1.3 | preparing for CONSTRAINTS card (code is still commented) |
13:41 | kokalj |
GUI/PWgui/modules/projwfc/commands.tcl
1.1 GUI/PWgui/modules/projwfc/projwfc.tcl 1.2 | adding the readfilter proc |
13:39 | kokalj |
GUI/PWgui/modules/d3/commands.tcl
1.2 GUI/PWgui/modules/ph/commands.tcl 1.2 GUI/PWgui/modules/pp/commands.tcl 1.2 GUI/PWgui/modules/pw/commands.tcl 1.2 | improving the readfilter proc |
13:33 | kokalj |
GUI/PWgui/src/modutil.itcl
1.3 | adding some readfilter utility functions for better support of the syntax-error handling mechanism for reading the input files + ::pwscf::readFilter::findNamelists + ::pwscf::readFilter::findCards + ::pwscf::readFilter::findNamelistsAndCards |
13:29 | kokalj |
GUI/PWgui/src/Makefile
1.2 | [no log message] |
13:24 | kokalj |
GUI/PWgui/INSTALL
1.4 | [no log message] |
13:23 | kokalj |
GUI/Guib/src/Makefile
1.1 GUI/Guib/src/open.itcl 1.3 GUI/Guib/src/tclIndex 1.3 | + added readFileError and readFileWrongFormat methods |
13:22 | kokalj |
GUI/Guib/src/moduleObj.itcl
1.3 | + added readFileError and readFileWrongFormat method |
13:21 | kokalj |
GUI/Guib/src/gui.itcl
1.4 | added support for WRONG_FORMAT for _openInput method |
13:20 | kokalj |
GUI/Guib/lib/tkUtils.tcl
1.2 | + adding warningDialog proc + adding watchExec proc |
13:19 | kokalj |
GUI/Guib/lib/tclUtils.tcl
1.5 GUI/Guib/lib/Makefile 1.1 GUI/Guib/lib/tclIndex 1.2 | [no log message] |
2004-04-05 | |||
15:54 | kokalj |
GUI/PWgui/pwgui_vfs/Makefile
1.2 GUI/PWgui/pwgui_vfs/Makefile.darwin 1.1 GUI/PWgui/pwgui_vfs/Makefile.linux 1.1 GUI/PWgui/pwgui_vfs/Makefile.win32 1.1 GUI/PWgui/pwgui_vfs/darwin-ppc.sh 1.2 GUI/PWgui/pwgui_vfs/linux-x86.sh 1.2 GUI/PWgui/pwgui_vfs/win32.sh 1.2 | [no log message] |
13:56 | kokalj |
GUI/PWgui/pwgui_vfs/darwin-ppc.sh
1.1 GUI/PWgui/pwgui_vfs/linux-x86.sh 1.1 GUI/PWgui/pwgui_vfs/win32.sh 1.1 | [no log message] |
13:45 | kokalj |
GUI/PWgui/modules/pw/pw.tcl
1.2 | + fixing typo minization -> minimization + fixing help description of atomic_coordinates2 |
13:45 | kokalj |
GUI/PWgui/modules/pw/pw-help.tcl
1.2 | + fixing typo kmin ->k_min + fixing help description of atomic_coordinates2 |
13:43 | kokalj |
GUI/PWgui/external/lib/Makefile
1.2 GUI/PWgui/external/src/Makefile 1.3 | makefile includes ../../Make.include |
13:42 | kokalj |
GUI/PWgui/Make.include
1.1 GUI/PWgui/pwgui_vfs/Makefile 1.1 GUI/PWgui/pwgui_vfs/README 1.1 GUI/PWgui/sys_utils/starkit.sh 1.1 | [no log message] |
13:41 | kokalj |
GUI/PWgui/Makefile
1.5 | adding pwgui-starkit-vfs target |
13:39 | kokalj |
GUI/Guib/src/guibKeywords.itcl
1.2 | adding a check if help's $ident is valid (method: moduleObj::help |
13:38 | kokalj |
GUI/Guib/ChangeLog
1.6 GUI/PWgui/TODO 1.3 GUI/PWgui/NEWS 1.3 GUI/PWgui/INSTALL.cvs 1.3 GUI/PWgui/VERSION 1.3 | [no log message] |
13:23 | kokalj |
GUI/PWgui/INSTALL
1.3 GUI/PWgui/README 1.2 | updating the file to include the starkit/starpack description |
13:22 | kokalj |
GUI/PWgui/BUGS
1.4 GUI/PWgui/ChangeLog 1.5 | [no log message] |
13:20 | kokalj |
GUI/Guib/src/open.itcl
1.2 | + adding _openSyntaxError private method for handling syntax error during the input file read + adding file-header |
13:20 | kokalj |
GUI/Guib/src/moduleObj.itcl
1.2 | adding _openSyntaxError private method for handling syntax error during the input file read |
13:18 | kokalj |
GUI/Guib/ChangeLog
1.5 GUI/Guib/NEWS 1.3 GUI/Guib/VERSION 1.3 GUI/Guib/src/tclIndex 1.2 | [no log message] |
2004-04-03 | |||
14:42 | cavazzon |
D3/bcast_d3_input.f90
1.10 Modules/read_namelists.f90 1.28 PH/bcast_ph_input.f90 1.8 | - missing use of iverbosity - xlf complains for expession like: if ( logical_val == .false. ) |
13:24 | giannozz |
TODO
1.38 configure 1.37 configure.ac 1.21 Gamma/cg_setupdgc.f90 1.5 Modules/cell_base.f90 1.11 PP/average.f90 1.17 install/configure 1.37 install/configure.ac 1.21 PP/chdens.f90 1.26 PP/plotrho.f90 1.13 PP/work_function.f90 1.8 PW/bp_c_phase.f90 1.22 PW/cft_3.f90 1.20 PW/cft_fftw.f90 1.7 PW/cfts_3.f90 1.13 PW/checkallsym.f90 1.5 PW/cubicsym.f90 1.4 PW/gradcorr.f90 1.7 PW/hexsym.f90 1.5 PW/lchk_tauxk.f90 1.4 PW/read_ncpp.f90 1.8 PW/readnewvan.f90 1.7 PW/s_axis_to_ca.f90 1.4 PW/smallg_q.f90 1.5 PW/stres_gradcorr.f90 1.5 PW/summary.f90 1.15 PW/symz.f90 1.4 PW/v_of_rho.f90 1.12 PW/vcsubs.f90 1.8 PW/w0gauss.f90 1.4 PW/w1gauss.f90 1.4 PW/wgauss.f90 1.4 PW/wsweight.f90 1.3 | Cleanup: integer conversion to real performed with "dble" everywhere minor things here and there |
2004-04-02 | |||
16:05 | degironc |
Makefile
1.57 Modules/input_parameters.f90 1.24 Modules/read_namelists.f90 1.27 PP/Makefile 1.61 PP/poormanwannier.f90 1.1 PW/force_hub.f90 1.13 PW/input.f90 1.68 PW/orthoatwfc.f90 1.9 PW/pwcom.f90 1.50 PW/saveall.f90 1.13 PW/stres_hub.f90 1.16 | 2 Apr 2004 A new (experimental) feature is added to LDA+U method. The +U part of the functional can be built using for the projection on localized orbitals some simple Wannier functions generated by the post-processing code poormanwannier.f90 (pmw.x) from the LDA band structure. (SdG) |
15:53 | sbraccia |
Modules/read_namelists.f90
1.26 | Default value for the neb-time-step (ds) updated. Crrected csme other small errors in the INPUT_PW file. C.S. |
13:22 | giannozz |
D3/Makefile
1.52 Gamma/Makefile 1.52 PH/Makefile 1.52 PP/Makefile 1.60 PW/Makefile 1.51 PW/c_bands.f90 1.26 PW/dsum.f90 1.4 PW/irrek.f90 1.5 PWCOND/Makefile 1.21 pwtools/Makefile 1.33 | Cleanup: dsum removed |
13:01 | sbraccia |
PW/electrons.f90
1.37 PW/pwcom.f90 1.49 D3/d3_readin.f90 1.9 D3/d3_setup.f90 1.8 D3/d3_summary.f90 1.6 D3/d3matrix.f90 1.5 D3/set_d3irr.f90 1.4 Gamma/raman.f90 1.15 PH/dynmat0.f90 1.5 PH/dynmatrix.f90 1.10 PH/phq_readin.f90 1.17 PH/phq_recover.f90 1.7 PH/phq_setup.f90 1.11 PH/phq_summary.f90 1.6 PH/solve_e.f90 1.17 PH/solve_linter.f90 1.17 | Cleanup: all references to varie replaced by references to control_flags (also when varie is indirectly called by pwcom). Fake module varie has been removed from pwcom. C.S. |
10:30 | sbraccia |
PH/addcore.f90
1.5 PP/bands.f90 1.14 PP/chdens.f90 1.25 PP/efg.f90 1.8 PP/projwfc.f90 1.16 PP/pw2casino.f90 1.14 PW/add_efield.f90 1.8 PW/addusforce.f90 1.9 PW/addusstress.f90 1.5 PW/allocate_nlpot.f90 1.12 PW/atomic_rho.f90 1.11 PW/atomic_wfc.f90 1.7 PW/bfgs.f90 1.19 PW/bp_c_phase.f90 1.21 PW/bp_calc_btq.f90 1.6 PW/c_bands.f90 1.25 PW/compute_dip.f90 1.7 PW/compute_scf.f90 1.7 PW/constraints_module.f90 1.2 PW/d_matrix.f90 1.7 PW/data_structure.f90 1.18 PW/dprojdepsilon.f90 1.12 PW/dprojdtau.f90 1.10 PW/dynamics.f90 1.17 PW/electrons.f90 1.36 PW/ewald_dipole.f90 1.5 PW/force_cc.f90 1.7 PW/force_corr.f90 1.8 PW/force_hub.f90 1.12 PW/force_us.f90 1.11 PW/forces.f90 1.13 PW/gen_at_dj.f90 1.8 PW/gen_at_dy.f90 1.8 PW/gen_us_dj.f90 1.6 PW/gen_us_dy.f90 1.6 PW/ggen.f90 1.11 PW/hinit0.f90 1.7 PW/hinit1.f90 1.5 PW/init_at_1.f90 1.3 PW/init_paw_1.f90 1.4 PW/init_paw_2.f90 1.4 PW/init_us_1.f90 1.9 PW/init_us_2.f90 1.4 PW/init_vloc.f90 1.4 PW/memory.f90 1.13 PW/mix_rho.f90 1.23 PW/move_ions.f90 1.24 PW/newd.f90 1.12 PW/output_tau.f90 1.9 PW/potinit.f90 1.15 PW/pwcom.f90 1.48 PW/read_conf_from_file.f90 1.8 PW/read_file.f90 1.13 PW/restart.f90 1.23 PW/restart_in_ions.f90 1.10 PW/saveall.f90 1.12 PW/scale_h.f90 1.5 PW/set_fft_dim.f90 1.9 PW/set_rhoc.f90 1.11 PW/setup.f90 1.27 PW/stres_cc.f90 1.8 PW/stres_har.f90 1.8 PW/stres_hub.f90 1.15 PW/stres_knl.f90 1.9 PW/stres_loc.f90 1.10 PW/stress.f90 1.7 PW/sum_band.f90 1.23 PW/summary.f90 1.14 PW/update_pot.f90 1.20 PW/vcsmd.f90 1.18 PW/wfcinit.f90 1.17 PW/write_config_to_file.f90 1.7 | References to brilz replaced everywhere by cell_base. There are still references to pwcom: please do not use pwcom in new code !!! C.S. |
09:45 | sbraccia |
Modules/formats.f90
1.5 Modules/minimization_routines.f90 1.2 Modules/neb_base.f90 1.7 Modules/neb_variables.f90 1.3 PW/input.f90 1.67 | Again an improvement of the optimization procedure in neb calculations: the new version of quick-min estimates the optimal time step on the basis of the approximate force constant along the displacement vector (this is only done after some optimization steps). In all test cases the algorithm is at least two times faster. Nevertheless the algorithm is not yet optimal. C.S. |
2004-04-01 | |||
16:30 | cavazzon |
Modules/control_flags.f90
1.13 Modules/energies.f90 1.3 Modules/input_parameters.f90 1.23 Modules/ions_base.f90 1.6 Modules/read_cards.f90 1.18 Modules/read_namelists.f90 1.25 | Self interaction correction (SIC) tentatively added to FPMD, work still in progress |
15:04 | sbraccia |
Modules/bfgs_module.f90
1.22 | Fixed a bug in the preconditioning of lbfgs_update(). The same bug is present also in the stable (web) release. C.S. |
2004-03-31 | |||
17:06 | sbraccia |
PW/close_files.f90
1.4 PW/openfil.f90 1.12 | openfil.f90: fixed a bug related to __NEW_PUNCH close_files.f90: fixed a bug in neb when lda_plus_u is true C.S. |
11:42 | kokalj |
GUI/Makefile
1.3 | veryclean target improved (adding "-") |
2004-03-29 | |||
09:34 | sbraccia |
Modules/parser.f90
1.10 | Fixed a bug highlighted by P.G. with ifor. C.S. |
08:42 | sbraccia |
Modules/check_stop.f90
1.4 Modules/formats.f90 1.4 Modules/io_files.f90 1.10 Modules/neb_base.f90 1.6 Modules/parser.f90 1.9 PW/cdiaghg.f90 1.14 PW/compute_scf.f90 1.6 PW/input.f90 1.66 PW/update_pot.f90 1.19 | - General cleanup. - NEB: 1) units for activation energy and errors are printed in the output file 2) elastic constants are automatically rescaled so that "spring"-forces have the same magnitude as "external-potential"-forces: this permits a larger time step in NEB optimizations (the default will be changed later) 3) fixed a bug in the way istep and istep_neb were set - parser: the subroutine delete_if_present has a logical optional input argument to require a warning message when a file is removed - check_stop: the function check_stop_now has an option input argument to assign an output unit different from stdout C.S. |
2004-03-28 | |||
21:44 | cavazzon |
flib/error.f90
1.5 | - oops! |
21:36 | cavazzon |
CPV/Makefile
1.22 CPV/cpflush.f90 1.2 CPV/cplib.f90 1.42 CPV/cpr.f90 1.31 CPV/cprstart.f90 1.7 CPV/cprsub.f90 1.23 CPV/macdep.f90 1.10 CPV/modules.f90 1.20 CPV/para.f90 1.22 D3/Makefile 1.51 Gamma/Makefile 1.51 Modules/input_parameters.f90 1.22 Modules/parser.f90 1.8 PH/Makefile 1.51 PP/Makefile 1.59 PW/Makefile 1.50 PW/date_and_tim.f90 1.3 PW/stop_pw.f90 1.14 PWCOND/Makefile 1.20 clib/Makefile 1.8 clib/c_today.c 1.2 clib/cp.h 1.18 clib/cptimer.c 1.5 clib/factor.c 1.2 clib/readocc.c 1.2 clib/round2.c 1.2 flib/Makefile 1.21 flib/date_and_tim.f90 1.1 flib/rranf.f90 1.2 | - date_and_tim moved to flib and used by all code, - cleanup in clib - tictac substituted by start_clock/stop_clock - other cleanup |
2004-03-27 | |||
23:54 | cavazzon |
CPV/Makefile
1.21 CPV/para.f90 1.21 D3/Makefile 1.50 Gamma/Makefile 1.50 Modules/io_files.f90 1.9 PH/Makefile 1.50 PP/Makefile 1.58 PW/Makefile 1.49 PW/error.f90 1.9 PWCOND/Makefile 1.19 flib/Makefile 1.20 pwtools/Makefile 1.32 | Subroutine PW/error.f90 moved to flib/ directory, and linked by all codes. Now in case of severe error, errore writes its message also to the file 'CRASH' that is closed before aborting, this to avoid information loss in those systems that do not flush open streams, when the code is stopped through a call to MPI_ABORT |
14:31 | cavazzon |
Modules/control_flags.f90
1.12 | some FPMD cleanup |
14:15 | cavazzon |
CPV/neb_routines.f90
1.3 Modules/cell_base.f90 1.10 Modules/input_parameters.f90 1.21 Modules/read_cards.f90 1.17 | celldm/alat/at input parameters in FPMD/CPV read and set as in PW . |
2004-03-26 | |||
09:26 | sbraccia |
Modules/io_routines.f90
1.4 Modules/neb_base.f90 1.5 PW/compute_scf.f90 1.5 | Cleanup. Fixed some errors in the way nstep_neb and istep_neb were initialized. Fixed some problems in PW/compute_scf.f90 C.S. |
2004-03-25 | |||
12:08 | sbraccia |
PW/compute_scf.f90
1.4 PW/electrons.f90 1.35 Modules/check_stop.f90 1.3 | Tests on cpu time and soft exit adaptet to "parallel" NEB. C.S. |
2004-03-24 | |||
17:46 | sbraccia |
PW/para.f90
1.9 | Yet another bug in para.f90 C.S. |
16:30 | sbraccia |
D3/d3_exc.f90
1.9 D3/davcio_drho2.f90 1.9 Modules/clocks.f90 1.10 Modules/fft_base.f90 1.16 Modules/io_base.f90 1.17 Modules/mp_global.f90 1.3 Modules/stick_base.f90 1.11 PH/davcio_drho.f90 1.10 PP/pw2wan.f90 1.17 PW/cdiagh.f90 1.14 PW/cdiaghg.f90 1.13 PW/data_structure.f90 1.17 PW/gweights.f90 1.5 PW/init_pool.f90 1.6 PW/io_pot.f90 1.10 PW/para.f90 1.8 PW/rdiaghg.f90 1.8 PW/restart.f90 1.22 | The array of communicators was non necessary (thanks to SdG): removed everywhere. Fixed a serious bug in para.f90 (introduced in the last commit). C.S. |
15:41 | giannozz |
Gamma/raman.f90
1.14 PP/plan_avg.f90 1.8 | Minor bugs: * planar average crashed if used with a cubic system * Gamma-only phonon code not working for Raman calculations in some cases |
09:36 | sbraccia |
D3/d3_exc.f90
1.8 D3/d3_init.f90 1.6 D3/davcio_drho2.f90 1.8 D3/drho_drc.f90 1.6 D3/stop_d3.f90 1.6 Modules/check_stop.f90 1.2 Modules/clocks.f90 1.9 Modules/control_flags.f90 1.11 Modules/fft_base.f90 1.15 Modules/formats.f90 1.3 Modules/io_base.f90 1.16 Modules/io_files.f90 1.8 Modules/io_routines.f90 1.3 Modules/mp_global.f90 1.2 Modules/neb_base.f90 1.4 Modules/read_namelists.f90 1.24 Modules/stick_base.f90 1.10 PH/davcio_drho.f90 1.9 PP/pw2wan.f90 1.16 PW/add_efield.f90 1.7 PW/cdiagh.f90 1.13 PW/cdiaghg.f90 1.12 PW/close_files.f90 1.3 PW/compute_scf.f90 1.3 PW/data_structure.f90 1.16 PW/divide_et_impera.f90 1.6 PW/electrons.f90 1.34 PW/error.f90 1.8 PW/init_pool.f90 1.5 PW/input.f90 1.65 PW/io_pot.f90 1.9 PW/mix_rho.f90 1.22 PW/move_ions.f90 1.23 PW/openfil.f90 1.11 PW/para.f90 1.7 PW/potinit.f90 1.14 PW/print_clock_pw.f90 1.11 PW/pwscf.f90 1.19 PW/rdiaghg.f90 1.7 PW/restart.f90 1.21 PW/restart_from_file.f90 1.9 PW/setup.f90 1.26 PW/startup.f90 1.22 PW/stop_pw.f90 1.13 PW/sum_band.f90 1.22 PW/update_pot.f90 1.18 | 1) An experimental parallelization of NEB images has been implemented.
This required a deep modification of the parallelism in PWscf:
there are two new communicators (intra_image_comm and inter_image_comm) and the
existing "pool" communicators (intra_pool_comm and inter_pool_comm) are now vectors
of length given by the number of parallel images. #ifdef __PARA is no longer
needed because all "parallel" variables are always initialized for a serial run
and all parallel routines are, in the case of a serial run, dummy routines.
The wrappers to MPI routines used only by PWscf are in the PW/para.f90 file.
The others (mp_***) are in the Modules/mp.f90. All explicit referencies to mpif.h
should be replaced by an "USE parallel_include" (in a serial run parallel_include
is simply a dummy module). 2) The extrapolation of both potential and wavefunctions has been rewritten in order to be smarter than before: on the basis of the required extrapolation order, on the basis of the history and on the basis of which files are really present on the disk, the algorithm chooses the extrapolation order. All the algorithms in which ions are moved can use the extrapolation. These are both unstable features: I need the help of everybody to test them. C.S. |
2004-03-20 | |||
15:43 | sbraccia |
Modules/read_namelists.f90
1.23 | Fixed a couple of bugs in the way default values were set (bugs inserted by me in a previous fix). The same bug is present in the 2.0.1 version and in the patch-2-0p2. This should be the ultimate fix for defaults-related problems. C.S. |
2004-03-19 | |||
17:24 | giannozz |
D3/bcast_d3_input.f90
1.9 PH/phq_readin.f90 1.16 | Oops... |
15:01 | ballabio |
configure
1.36 configure.ac 1.20 install/configure 1.36 install/configure.ac 1.20 | added support for Itanium/Intel compiler [Gerardo] |
08:34 | giannozz |
PH/phq_readin.f90
1.15 | yet another bug in phonon and k-point parallelization in namelist reading (phq_readin) |
2004-03-17 | |||
20:36 | cavazzon |
CPV/restart.f90
1.22 | - fix in restart for spin polarized systems |
17:32 | profeta |
GUI/PWgui/BUGS
1.3 | GUI freeze with empty namelist in PW input file |
12:17 | profeta |
flib/lapack.f
1.10 | rdiaghg.f90 uses dsygvx routine which was nor present in local copy of lapack added + all its dependancies |
10:11 | kokalj |
GUI/PWgui/BUGS
1.2 GUI/PWgui/ChangeLog 1.4 GUI/PWgui/Makefile 1.4 GUI/PWgui/TODO 1.2 | [no log message] |
10:09 | kokalj |
GUI/Guib/lib/tclUtils.tcl
1.4 | small bug in putsFlush proc |
09:16 | sbraccia |
PW/cgather_sym.f90
1.5 PW/check.f90 1.7 PW/fft_scatter.f90 1.8 PW/gather.f90 1.7 PW/maximum.f90 1.5 PW/poolextreme.f90 1.5 PW/poolrecover.f90 1.6 PW/poolreduce.f90 1.6 PW/poolscatter.f90 1.11 PW/reduce.f90 1.8 PW/scatter.f90 1.10 | Removed useless files. C.S. |
08:12 | sbraccia |
PW/forces.f90
1.12 | A call to the subroutine check.f90 was still there. C.S. |
2004-03-16 | |||
18:14 | sbraccia |
D3/Makefile
1.49 PH/Makefile 1.49 PH/davcio_drho.f90 1.8 PH/set_irr.f90 1.9 PH/stop_ph.f90 1.10 PP/Makefile 1.57 PP/stop_pp.f90 1.6 PW/Makefile 1.48 Gamma/Makefile 1.49 PWCOND/Makefile 1.18 | All references to mpif.h and to the subroutine check.f90 removed by the PWscf and related codes. If noone disagrees I'll remove the routine check.f90 and all the routines moved in para.f90. C.S. |
14:47 | ballabio |
Makefile
1.56 makedeps.sh 1.6 install/makedeps.sh 1.6 pwtools/Makefile 1.31 upftools/Makefile 1.8 | cleanup in Makefiles changed name of PWNC/pw.x to PWNC/pwnc.x [Gerardo] |
2004-03-15 | |||
15:59 | giannozz |
D3/Makefile
1.48 Gamma/Makefile 1.48 PWCOND/Makefile 1.17 upftools/Makefile 1.7 | Makefile cleanuo. In upftools executables are *.x as everywhere. |
15:25 | sbraccia |
Modules/neb_base.f90
1.3 PW/cdiaghg.f90 1.11 PW/compute_scf.f90 1.2 PW/move_ions.f90 1.22 PW/rdiaghg.f90 1.6 PW/sum_band.f90 1.21 PW/update_pot.f90 1.17 PWCOND/local.f90 1.3 PWCOND/rotproc.f90 1.3 | Problems in parallel version of PWNC and PWCOND fixed. Other refernces to mpif.h removed. In rdiaghg and cdiaghg #ifdef HAS_ZHEGVX removed (that routine is present in all lapack distributions). wfcs extrapolation extended to NEB. C.S. |
15:11 | giannozz |
PH/Makefile
1.48 PP/Makefile 1.56 PW/Makefile 1.47 | oops...missing file in parallel compilation |
15:04 | giannozz |
PP/Makefile
1.55 | Cleanup |
14:56 | giannozz |
PH/Makefile
1.47 | cleanup |
14:48 | giannozz |
PW/Makefile
1.46 | Modules/*.o => list of used modules |
10:07 | giannozz |
PH/set_irr.f90
1.8 PP/efg.f90 1.7 PW/cdiagh.f90 1.12 PW/cdiaghg.f90 1.10 | Two instances of the same variable in efg.f90 (found by Antonio Tilocca) Cleanup, doc, workaround for yet another ifc8 bug, no more #ifdef ZHEGVX |
09:43 | sbraccia |
D3/Makefile
1.47 Gamma/Makefile 1.47 PH/Makefile 1.46 PP/Makefile 1.54 PW/Makefile 1.45 PW/cgather_sym.f90 1.4 PW/divide_et_impera.f90 1.5 PW/fft_scatter.f90 1.7 PW/gather.f90 1.6 PW/init_pool.f90 1.4 PW/init_run.f90 1.12 PW/input.f90 1.64 PW/io_pot.f90 1.8 PW/para.f90 1.6 PW/poolreduce.f90 1.5 PW/poolscatter.f90 1.10 PW/reduce.f90 1.7 PW/scatter.f90 1.9 PW/setup.f90 1.25 PW/startup.f90 1.21 PWCOND/Makefile 1.16 | General cleanup of the parallelization routines of PWscf: they have all been moved in the para.f90 file. All explicit includes of mpif.h replaced by USE include_parallel. C.S. |
09:23 | degironc |
D3/Makefile
1.46 PH/Makefile 1.45 PP/Makefile 1.53 | added reference to routines called by neb_base |
07:59 | degironc |
PH/star_q.f90
1.8 PW/eqvect.f90 1.4 | [no log message] |
00:08 | cavazzon |
CPV/Makefile
1.20 CPV/compute_scf.f90 1.1 CPV/cpr.f90 1.30 CPV/cprstart.f90 1.6 CPV/input.f90 1.25 CPV/neb_routines.f90 1.2 CPV/stop_pw.f90 1.1 Gamma/raman.f90 1.13 Modules/Makefile 1.29 Modules/check_stop.f90 1.1 Modules/control_flags.f90 1.10 Modules/io_routines.f90 1.2 Modules/neb_base.f90 1.2 Modules/neb_variables.f90 1.2 PH/bcast_ph_input.f90 1.7 PH/phq_readin.f90 1.14 PH/phqscf.f90 1.8 PH/solve_e.f90 1.16 PH/solve_linter.f90 1.16 PW/Makefile 1.44 PW/compute_scf.f90 1.1 PW/electrons.f90 1.33 PW/input.f90 1.63 PW/neb_routines.f90 1.12 PW/pwcom.f90 1.47 | - Almost all neb routines moved to Modules - New module check_stop used by all codes to check for exit conditions ( maximum time or EXIT file ) |
2004-03-12 | |||
18:38 | giannozz |
D3/Makefile
1.45 D3/set_efsh.f90 1.7 PH/Makefile 1.44 PH/ef_shift.f90 1.9 PH/star_q.f90 1.7 PP/Makefile 1.52 PP/local_dos.f90 1.14 PP/punch_plot.f90 1.14 PW/interpolate.f90 1.7 PWCOND/Makefile 1.15 pwtools/Makefile 1.30 | More postprocessing is working at Gamma point. A few ifort8 compilation glitches fixed. Manual updated. |
17:45 | sbraccia |
Modules/read_namelists.f90
1.22 | Fixed a problem with startingpot default value in the case of nscf and phonon calculations. C.S. |
16:30 | sbraccia |
PW/input.f90
1.62 | Fixed a problem with a rename of an already renamed variable (ntyp_ => ntyp => nsp : ifort complains !!!). C.S. |
10:51 | sbraccia |
Modules/read_namelists.f90
1.21 PW/input.f90 1.61 | Fixed a bug spotted by Konstantin Kudin: when a calculation was restarted wfc were always read by file (no matter whether the startingwfc keyword was set or not). The same was true for the potential. C.S. |
2004-03-11 | |||
17:05 | cavazzon |
CPV/neb_routines.f90
1.1 | All the machinery has been ported and the calculation = 'neb' works as for PW and FPMD |
17:03 | cavazzon |
CPV/Makefile
1.19 CPV/cpr.f90 1.29 CPV/cprstart.f90 1.5 CPV/restart.f90 1.21 clib/cp.h 1.17 | Porting of NEB to CP |
12:04 | ballabio |
make.sys.in
1.7 install/make.sys.in 1.7 | fixed problem with IFLAGS [Gerardo] |
2004-03-10 | |||
16:20 | profeta |
PP/efg.f90
1.6 | forget to multiply efg correction by kpoint weight |
2004-03-09 | |||
18:01 | sbraccia |
D3/d3_exc.f90
1.7 | Again bugs in call to mp_bcast when replaced poolbcast, one should check that npool /= 1 (previously done in poolbcast) |
17:43 | profeta |
PP/efg.f90
1.5 PW/ewald_dipole.f90 1.4 PW/io_pot.f90 1.7 PW/move_ions.f90 1.21 PW/poolscatter.f90 1.9 PW/sum_band.f90 1.20 | Bugs in ewald_dipole in parallel Check efg in parallel Bugs in call to mp_bcast when replaced poolbcast, one should check that npool /= 1 (previously done in poolbcast |
2004-03-08 | |||
17:21 | sbraccia |
D3/Makefile
1.44 D3/d3_exc.f90 1.6 Gamma/Makefile 1.46 PH/Makefile 1.43 PP/Makefile 1.51 PW/Makefile 1.43 PW/broadcast.f90 1.6 PW/io_pot.f90 1.6 PW/move_ions.f90 1.20 PW/poolbcast.f90 1.6 PW/poolscatter.f90 1.8 PW/reduce.f90 1.6 PW/sum_band.f90 1.19 PWCOND/Makefile 1.14 | Calls to poolbcast replaced by calls to mp_bcast(*,MPI_COMM_ROW). PW/broadcast.f90 PW/poolbcast.f90 removed. C.S. |
15:38 | profeta |
PP/efg.f90
1.4 PW/ewald_dipole.f90 1.3 PW/init_paw_1.f90 1.3 PW/init_paw_2.f90 1.3 | cleaning and documentations added |
15:30 | sbraccia |
D3/davcio_drho2.f90
1.7 PH/davcio_drho.f90 1.7 PW/cdiagh.f90 1.11 PW/cdiaghg.f90 1.9 PW/move_ions.f90 1.19 PW/poolscatter.f90 1.7 PW/rdiaghg.f90 1.5 PW/reduce.f90 1.5 PW/scatter.f90 1.8 PW/sum_band.f90 1.18 | Fixed an error in the call to mp_bcast (the correct communicator was missing). Explicit referencces to MPI_barrier replaced with calls to mp_barrier. Some cleanup. C.S. |
14:00 | giannozz |
Gamma/cg_readin.f90
1.12 pwtools/Makefile 1.29 | - Missing object in pwtools/Makefile - yet another call to init_pool removed - Changelog and BUGS updated |
09:49 | cavazzon |
Modules/neb_base.f90
1.1 | Oops! forgotten to add neb_base.f90 |
08:43 | cavazzon |
D3/Makefile
1.43 Gamma/Makefile 1.45 Modules/Makefile 1.28 Modules/cell_base.f90 1.9 Modules/io_routines.f90 1.1 Modules/ions_base.f90 1.5 Modules/supercell.f90 1.1 PH/Makefile 1.42 PP/Makefile 1.50 PW/Makefile 1.42 PW/clean_pw.f90 1.11 PW/input.f90 1.60 PW/io_routines.f90 1.7 PW/neb_routines.f90 1.11 PW/pwcom.f90 1.46 PW/pwscf.f90 1.18 PW/supercell.f90 1.6 PWCOND/Makefile 1.13 pwtools/Makefile 1.28 | - neb basic routines moved to Modules, to be shared among codes - basic cell and ionic variables moved frpm pwcom to cell_base and ions_base . cell_base modules and ions_base modules should be initialized through the use of cell_base_init and ions_base_init, this after having read the namelists and the cards . IN THE FUTURE NONE OF THE VARIABLES IN THE BASIC MODULES SHOULD BE SET IN THE MAIN CODES, BUT THROUGH A CALL TO SOME INIT FUNCTIONS CONTAINED IN THE BASIC MODULE ITSELF. THE IDEA IS THAT THE BASIC VARIABLES SHOULD BE USED AS READ-ONLY. UNFORTUNATELY IN F90 THERE IS NO POSSIBILITY TO SET A READ ONLY ATTRIBUTE. |
2004-03-07 | |||
17:18 | sbraccia |
D3/davcio_drho2.f90
1.6 PH/davcio_drho.f90 1.6 PW/bfgs.f90 1.18 PW/cdiagh.f90 1.10 PW/cdiaghg.f90 1.8 PW/dynamics.f90 1.16 PW/move_ions.f90 1.18 PW/poolscatter.f90 1.6 PW/rdiaghg.f90 1.4 PW/sum_band.f90 1.17 PW/vcsmd.f90 1.17 | Calls to broadcast replaced by calls to mp_bcast everywhere. All kinds ionic dynamics are done by a single cpu (see move_ions.f90). After the ions are moved the new positions (and other information) are broadcasted to all other cpus. C.S. |
16:37 | giannozz |
CPV/cplib.f90
1.41 CPV/cprsub.f90 1.22 CPV/wrapper.f90 1.4 Modules/smallbox.f90 1.3 PW/symz.f90 1.3 | Cleanup in CPV: no more SSUM and CSUM Modules/smallbox.f90 should work again |
13:54 | giannozz |
PP/pw2casino.f90
1.13 | outdir was read but not used |
13:47 | giannozz |
D3/Makefile
1.42 D3/allocate_d3.f90 1.4 D3/ch_psi_all2.f90 1.5 D3/d0rhod2v.f90 1.9 D3/d3_exc.f90 1.5 D3/d3_init.f90 1.5 D3/d3_setup.f90 1.7 D3/d3_symdyn.f90 1.5 D3/d3_symdynph.f90 1.4 D3/d3_valence.f90 1.5 D3/d3dyn_cc.f90 1.5 D3/d3ionq.f90 1.6 D3/d3vrho.f90 1.8 D3/davcio_drho2.f90 1.5 D3/dpsidpsidv.f90 1.5 D3/dpsidvdpsi.f90 1.6 D3/dqrhod2v.f90 1.8 D3/drho_cc.f90 1.4 D3/drho_drc.f90 1.5 D3/dvdpsi.f90 1.4 D3/dvscf.f90 1.4 D3/incdrhoscf2.f90 1.8 D3/qstar_d3.f90 1.5 D3/set_efsh.f90 1.6 D3/solve_linter_d3.f90 1.9 D3/sym_def1.f90 1.4 D3/symd0rho.f90 1.4 PH/Makefile 1.41 PH/addnlcc.f90 1.6 PH/addusddense.f90 1.4 PH/addusdynmat.f90 1.6 PH/ch_psi_all.f90 1.5 PH/compute_alphasum.f90 1.6 PH/compute_becsum.f90 1.6 PH/compute_dvloc.f90 1.4 PH/compute_nldyn.f90 1.5 PH/d2ionq.f90 1.6 PH/davcio_drho.f90 1.5 PH/dgradcorr.f90 1.4 PH/dielec.f90 1.9 PH/drhodv.f90 1.8 PH/drhodvloc.f90 1.6 PH/drhodvnl.f90 1.6 PH/drhodvus.f90 1.7 PH/dv_of_drho.f90 1.5 PH/dvanqq.f90 1.8 PH/dvpsi_e.f90 1.14 PH/dyndia.f90 1.5 PH/dynmat_us.f90 1.10 PH/dynmatcc.f90 1.5 PH/ef_shift.f90 1.8 PH/h_psiq.f90 1.6 PH/incdrhoscf.f90 1.8 PH/incdrhous.f90 1.6 PH/localdos.f90 1.10 PH/newdq.f90 1.7 PH/phq_recover.f90 1.6 PH/punch_plot_e.f90 1.10 PH/q2qstar_ph.f90 1.5 PH/random_matrix.f90 1.4 PH/set_drhoc.f90 1.6 PH/set_irr_mode.f90 1.8 PH/set_irr_nosym.f90 1.8 PH/setlocq.f90 1.4 PH/setup_dgc.f90 1.4 PH/setv.f90 1.5 PH/smallgq.f90 1.4 PH/sym_and_write_zue.f90 1.6 PH/sym_def.f90 1.4 PH/symdvscf.f90 1.4 PH/symdynph_gq.f90 1.4 PH/syme.f90 1.6 PH/zstar_eu.f90 1.14 | Cleanup in PH/ and D3/, setv removed (please verify collateral damages!) |
13:33 | profeta |
PP/pw2casino.f90
1.12 | swap loop over spin and k-points |
2004-03-05 | |||
17:42 | degironc |
D3/d3_readin.f90
1.8 PP/start_postproc.f90 1.15 | more init_pool calls removed (already contained in startup) |
11:33 | profeta |
PW/supercell.f90
1.5 | workaround for ifc7.1 (use module cell_base instead of brilz) |
09:16 | profeta |
PP/Makefile
1.49 PP/efg.f90 1.3 PW/ewald_dipole.f90 1.2 PW/init_paw_1.f90 1.2 PW/init_paw_2.f90 1.2 | lots of cleaning, explicit variable in use modules bug solved in efg |
2004-03-04 | |||
10:27 | giannozz |
TODO
1.37 PP/punch_plot.f90 1.13 | Excessive check in PP/punch_plot.f90 if gamma_only (Antonio Tilocca) PLEASE VERIFY! |
2004-03-03 | |||
11:38 | dalcorso |
pwtools/matdyn.f90
1.7 | More q points allowed nqx=500. |
11:31 | degironc |
Modules/read_namelists.f90
1.20 pwtools/ev.f 1.2 | documentation about default value for etot_conv_thr and forc_conv_thr was wrong in INPUT_PW. more (100) energy-volume points allowed in ev.f |
2004-03-01 | |||
17:13 | ballabio |
D3/Makefile
1.41 Gamma/Makefile 1.44 PH/Makefile 1.40 PWCOND/Makefile 1.12 | removed dependencies on ../PW/neb_variables.o [Gerardo] |
16:55 | profeta |
PP/efg.f90
1.2 | Calculation of NMR parameters Cq and eta in efg some output formatting |
15:38 | profeta |
Modules/fft_base.f90
1.14 PP/Makefile 1.48 | misplaced 'implicit none' makes ifc stop PP Makefile did not find neb object |
2004-02-29 | |||
23:30 | cavazzon |
CPV/cplib.f90
1.40 CPV/cpr.f90 1.28 CPV/modules.f90 1.19 CPV/para.f90 1.20 Modules/Makefile 1.27 Modules/fft_base.f90 1.13 Modules/ions_base.f90 1.4 Modules/minimization_routines.f90 1.1 Modules/neb_variables.f90 1.1 Modules/read_namelists.f90 1.19 Modules/recvec.f90 1.9 Modules/smallbox.f90 1.2 Modules/wave_base.f90 1.2 PW/Makefile 1.41 PW/minimization_routines.f90 1.4 PW/neb_variables.f90 1.3 PW/pwcom.f90 1.45 flib/ngnr_set.f90 1.3 | - More merging between CP and FPMD - some common NEB modules moved to Modules directory others NEB modules will be moved soon |
2004-02-28 | |||
12:35 | kokalj |
pwtools/pwo2xsf.sh
1.4 | fixing bug for AWK test: "==" -> "=" in "if test" |
2004-02-27 | |||
15:03 | ballabio |
Makefile
1.55 | added link to PWNC/pw.x [Gerardo] |
10:33 | sbraccia |
pwtools/path_int.f90
1.4 pwtools/path_int.sh 1.5 | Fixed a serious bug in the path interpolator (spotted by Nicola Bonini) C.S. |
09:08 | giannozz |
Modules/fft_scalar.f90
1.25 | Fix for Altrix FFT |
2004-02-26 | |||
16:46 | ballabio |
PH/Makefile
1.39 | [no log message] |
16:26 | giannozz |
INSTALL
1.16 configure.old 1.3 CPV/cplib.f90 1.39 CPV/cpr.f90 1.27 CPV/restart.f90 1.20 Modules/fft_scalar.f90 1.24 clib/cp.h 1.16 clib/memstat.c 1.6 flib/indxg2l.f 1.2 flib/indxg2p.f 1.2 flib/indxl2g.f 1.2 flib/infog1l.f 1.2 flib/infog2l.f 1.2 flib/npreroc.f 1.2 include/machine.h.README 1.9 install/Make.origin 1.14 | Support for SGI Altix (Martin Hilgeman) - see cpdocs/ChangeLog |
15:33 | profeta |
PP/Makefile
1.47 PW/Makefile 1.40 PW/paw.f90 1.1 PW/pwcom.f90 1.44 | start adding a paw module outside pwcom |
15:23 | sbraccia |
Gamma/Makefile
1.43 PW/Makefile 1.39 PW/clean_pw.f90 1.10 PW/constraints_module.f90 1.1 PW/input.f90 1.59 PW/move_ions.f90 1.17 D3/Makefile 1.40 PP/Makefile 1.46 PWCOND/Makefile 1.11 | oops ... |
14:15 | ballabio |
makedeps.sh
1.5 install/makedeps.sh 1.5 | cleanup, added check for unresolved dependencies [Gerardo] |
13:48 | sbraccia |
Gamma/Makefile
1.42 PW/Makefile 1.38 | Fiexd some error added in the PW/Makefile during my previous commit. C.S. |
11:51 | sbraccia |
PW/constrain.f90
1.6 | This file is no longer needed. C.S. |
11:50 | sbraccia |
Modules/control_flags.f90
1.9 Modules/input_parameters.f90 1.20 Modules/parser.f90 1.7 Modules/read_cards.f90 1.16 Modules/read_namelists.f90 1.18 PW/Makefile 1.37 PW/add_vuspsi.f90 1.6 PW/clean_pw.f90 1.9 PW/dynamics.f90 1.15 PW/input.f90 1.58 PW/move_ions.f90 1.16 PW/update_pot.f90 1.16 PW/vcsmd.f90 1.16 | wfc-extrapolation extended to all "relax" algorithms. Molecular Dynamics based algorithm partially rewritten: both standard and damped MD are performed with the velocity Verlet scheme (with or without constrains). Renata's subroutines are used only in the framework of variable cell. constrain.f90 file is no longer needed: cnstrains are set in the input file (see CONSTRAINTS CARD) with the same input format used in FPMD. An arbitrary number of constrains can be set. In the case of constrained relaxation the damped MD algorithm is used instead of BFGS. When restart_mode = "from_scratch" many reastr files are removed from the scratch directory. Several other modifications here and there. (C.S.) |
10:24 | profeta |
D3/Makefile
1.39 PH/Makefile 1.38 PH/setv.f90 1.4 PP/Makefile 1.45 PW/Makefile 1.36 PW/setv.f90 1.6 PW/symz.f90 1.2 | remove setv use in symz |
09:05 | profeta |
D3/Makefile
1.38 | forget to update D3/Makefile MP |
2004-02-25 | |||
15:20 | profeta |
PH/Makefile
1.37 PH/setv.f90 1.3 PH/symz.f90 1.4 PP/Makefile 1.44 PP/efg.f90 1.1 PW/Makefile 1.35 PW/ewald_dipole.f90 1.1 PW/init_paw_1.f90 1.1 PW/init_paw_2.f90 1.1 PW/pwcom.f90 1.43 PW/setv.f90 1.5 PW/symz.f90 1.1 | Add electric field gradient calculation with PAW reconstruction move setv and symz to PW MP |
14:13 | giannozz |
PH/phq_readin.f90
1.13 clib/Makefile 1.7 clib/c_getenv.c 1.3 clib/cp.h 1.15 | Oops, first newly introduced bug (phonon+pools again) fixed... |
13:59 | ballabio |
configure
1.35 configure.ac 1.19 install/configure 1.35 install/configure.ac 1.19 | Added --disable-parallel and --disable-shared flags [Gerardo] |
11:44 | cavazzon |
CPV/cpr.f90
1.26 Modules/Makefile 1.26 Modules/wave_base.f90 1.1 flib/Makefile 1.19 flib/rranf.f90 1.1 | merging FPMD/CPV added common subroutines ( wave_steepest wave_verlet ) to advance wave_functions . FPMD friction parameter for electrons gdelt substituted with frice |
2004-02-24 | |||
17:51 | kokalj |
README
1.15 | correcting text for GUI |
16:41 | kokalj |
GUI/PWgui/ChangeLog
1.3 GUI/Guib/ChangeLog 1.4 | [no log message] |
16:38 | kokalj |
GUI/PWgui/external/src/Makefile
1.2 | adding install: target |
16:37 | kokalj |
GUI/PWgui/Makefile
1.3 | improving package tarball targets |
16:36 | kokalj |
GUI/PWgui/INSTALL
1.2 | adding http for Tcl-related software |
16:35 | kokalj |
GUI/Guib/doc/diagrams/GUI-new.dia
1.2 GUI/Guib/doc/diagrams/GUI-new.png 1.2 GUI/Guib/doc/diagrams/Guib.dia 1.2 GUI/Guib/doc/diagrams/Guib.png 1.2 GUI/Guib/doc/diagrams/myGUI.dia 1.2 GUI/Guib/doc/diagrams/myGUI.png 1.2 GUI/Guib/doc/diagrams/topng.sh 1.2 | src-guib/ --> src/ change |
16:35 | kokalj |
GUI/Guib/doc/diagrams/Makefile
1.1 GUI/PWgui/external/lib/Makefile 1.1 | [no log message] |
16:35 | kokalj |
GUI/Guib/doc/diagrams/PWgui.dia
1.1 GUI/Guib/doc/diagrams/PWgui.png 1.1 GUI/Guib/doc/diagrams/TkPWscf.dia 1.2 GUI/Guib/doc/diagrams/TkPWscf.png 1.2 | renaming TkPWscf.* --> PWgui.* |
16:33 | kokalj |
GUI/Guib/doc/usage.tex
1.3 | udapting to src-guib/ to src/ change |
16:33 | kokalj |
GUI/Guib/doc/robodoc.rc
1.2 | changing --src to ../src |
16:32 | kokalj |
GUI/Guib/doc/Makefile
1.2 | simple enhancement |
16:32 | kokalj |
GUI/Guib/guib.tcl
1.2 | setting DEBUG/DEBUG_FILE to zero |
16:31 | kokalj |
GUI/Guib/README
1.2 | typo |
10:48 | tag pw-2-0 added | ||
10:48 | ballabio |
Makefile
1.54 | directory for cp.x is called CPV, not CP [Gerardo] |
10:41 | ballabio |
configure
1.34 configure.ac 1.18 install/configure 1.34 install/configure.ac 1.18 | small bug fix for alpha [Gerardo] |
10:19 | giannozz |
Makefile
1.53 | uffa... |
09:48 | giannozz |
Makefile
1.52 | Makefile goes bananas (again) if some directories are missing |
2004-02-23 | |||
12:30 | kokalj |
GUI/PWgui/lib/.dont-delete
1.2 GUI/PWgui/lib/.dont-delete 1.3 | [no log message] |
12:27 | kokalj |
GUI/PWgui/lib/.dont-delete
1.1 | adding don't delete file, so that lib/ directory will be always checked-out |
12:19 | kokalj |
GUI/PWgui/src/Makefile
1.1 GUI/PWgui/src/init.itcl 1.1 GUI/PWgui/src/tclIndex 1.2 | [no log message] |
12:19 | kokalj |
GUI/PWgui/src/settings.itcl
1.2 | changing buttonbox labels for settings dialog |
12:16 | kokalj |
GUI/PWgui/src/pwscf.itcl
1.2 | adding initilaization (source init.itcl) |
12:15 | kokalj |
GUI/PWgui/src/modutil.itcl
1.2 | small change |
12:15 | kokalj |
GUI/PWgui/src/view.itcl
1.2 | adding defaultPager (i.e. PWgui pager) |
12:14 | kokalj |
GUI/PWgui/src/edit.itcl
1.2 | adding defaultEditor (i.e. PWgui editor) |
12:13 | kokalj |
GUI/PWgui/make.usage
1.2 | more target descriptions |
12:13 | kokalj |
GUI/PWgui/pwgui.bat
1.2 | improving file |
12:12 | kokalj |
GUI/PWgui/pwgui.settings
1.2 | adapting file for non-unix OSes |
12:11 | kokalj |
GUI/PWgui/pwgui.tcl
1.2 GUI/PWgui/pwgui 1.2 | [no log message] |
12:08 | kokalj |
GUI/Guib/ChangeLog
1.3 GUI/PWgui/Makefile 1.2 GUI/PWgui/INSTALL.cvs 1.2 GUI/PWgui/ChangeLog 1.2 GUI/PWgui/NEWS 1.2 GUI/PWgui/VERSION 1.2 | [no log message] |
12:05 | kokalj |
GUI/Guib/lib/tclUtils.tcl
1.3 | fixing ::tclu::_tempFile_name routine to work also for MS-Windows |
12:04 | kokalj |
GUI/Guib/Makefile
1.2 GUI/Guib/guib.bat 1.1 | adding guib.bat file |
09:36 | sbraccia |
Modules/bfgs_module.f90
1.21 | Last minute fix plus some minor improvements. C.S. |
09:32 | kokalj |
GUI/Guib/lib/tclUtils.tcl
1.2 | improving tempFile routine for Windows OS |
09:31 | kokalj |
GUI/Guib/ChangeLog
1.2 GUI/Guib/NEWS 1.2 GUI/Guib/VERSION 1.2 | [no log message] |
2004-02-20 | |||
15:40 | giannozz |
pwtools/dynmat.f90.verynew
1.2 | [no log message] |
15:33 | kokalj |
GUI/PWgui/.activeTclpwgui
1.2 GUI/PWgui/.batpwgui 1.2 GUI/PWgui/.settingspwgui 1.2 GUI/PWgui/.tclpwgui 1.2 | [no log message] |
15:21 | kokalj |
Makefile
1.51 README 1.14 release.sh 1.2 | adapting to tkpwscf --> pwgui change |
15:15 | kokalj |
GUI/Guib/INSTALL
1.2 GUI/Guib/src/gui.itcl 1.3 GUI/Guib/doc/usage.tex 1.2 GUI/Makefile 1.2 GUI/README 1.2 | adapting to tkpwscf --> pwgui change |
15:12 | kokalj |
GUI/PWgui/.activeTclpwgui
1.1 GUI/PWgui/.batpwgui 1.1 GUI/PWgui/.settingspwgui 1.1 GUI/PWgui/.tclpwgui 1.1 GUI/PWgui/AUTHORS 1.1 GUI/PWgui/BUGS 1.1 GUI/PWgui/COPYING 1.1 GUI/PWgui/COPYRIGHT 1.1 GUI/PWgui/ChangeLog 1.1 GUI/PWgui/INSTALL 1.1 GUI/PWgui/INSTALL.cvs 1.1 GUI/PWgui/Makefile 1.1 GUI/PWgui/NEWS 1.1 GUI/PWgui/README 1.1 GUI/PWgui/README.developer 1.1 GUI/PWgui/THANKS 1.1 GUI/PWgui/TODO 1.1 GUI/PWgui/VERSION 1.1 GUI/PWgui/header.tcl 1.1 GUI/PWgui/make.usage 1.1 GUI/PWgui/pwgui 1.1 GUI/PWgui/pwgui.activeTcl 1.1 GUI/PWgui/pwgui.bat 1.1 GUI/PWgui/pwgui.settings 1.1 GUI/PWgui/pwgui.tcl 1.1 GUI/PWgui/pwgui_reformat 1.1 GUI/PWgui/pwgui_reformat.tcl 1.1 GUI/PWgui/doc/pwdocs/Makefile 1.1 GUI/PWgui/doc/pwdocs/htmlise.sh 1.1 GUI/PWgui/examples/d3/sample.d3.inp 1.1 GUI/PWgui/examples/ph/sample.ph.inp 1.1 GUI/PWgui/examples/pp/psi2.pp.inp 1.1 GUI/PWgui/examples/projwfc/sample.pr.inp 1.1 GUI/PWgui/examples/pw/Si_band.pw.inp 1.1 GUI/PWgui/examples/pw/Si_scf.pw.inp 1.1 GUI/PWgui/examples/pw/al.band.in 1.1 GUI/PWgui/examples/pw/al.scf.in 1.1 GUI/PWgui/examples/pw/atomic_positions 1.1 GUI/PWgui/examples/pw/cu.band.in 1.1 GUI/PWgui/examples/pw/cu.scf.in 1.1 GUI/PWgui/examples/pw/k_points 1.1 GUI/PWgui/examples/pw/ni.band.in 1.1 GUI/PWgui/examples/pw/ni.scf.in 1.1 GUI/PWgui/examples/pw/occupations+neb.pw.inp 1.1 GUI/PWgui/examples/pw/sample.pw.inp 1.1 GUI/PWgui/examples/pw/si.band.in 1.1 GUI/PWgui/examples/pw/si.scf.in 1.1 GUI/PWgui/external/lib/license.terms 1.1 GUI/PWgui/external/src/Makefile 1.1 GUI/PWgui/external/src/license.terms 1.1 GUI/PWgui/external/src/tkAppInit.c 1.1 GUI/PWgui/images/license.terms 1.1 GUI/PWgui/images/pwgui-logo-small.gif 1.1 GUI/PWgui/images/pwgui-logo-small.gif.old 1.1 GUI/PWgui/images/pwscf3.gif 1.1 GUI/PWgui/modules/d3/commands.tcl 1.1 GUI/PWgui/modules/d3/d3-event.tcl 1.1 GUI/PWgui/modules/d3/d3-help.tcl 1.1 GUI/PWgui/modules/d3/d3.tcl 1.1 GUI/PWgui/modules/ph/commands.tcl 1.1 GUI/PWgui/modules/ph/ph-event.tcl 1.1 GUI/PWgui/modules/ph/ph-help.tcl 1.1 GUI/PWgui/modules/ph/ph.tcl 1.1 GUI/PWgui/modules/pp/commands.tcl 1.1 GUI/PWgui/modules/pp/pp-event.tcl 1.1 GUI/PWgui/modules/pp/pp-help.tcl 1.1 GUI/PWgui/modules/pp/pp.tcl 1.1 GUI/PWgui/modules/projwfc/projwfc-help.tcl 1.1 GUI/PWgui/modules/projwfc/projwfc.tcl 1.1 GUI/PWgui/modules/pw/commands.tcl 1.1 GUI/PWgui/modules/pw/pw-event.tcl 1.1 GUI/PWgui/modules/pw/pw-help.tcl 1.1 GUI/PWgui/modules/pw/pw.tcl 1.1 GUI/PWgui/src/aindex 1.1 GUI/PWgui/src/auxil.itcl 1.1 GUI/PWgui/src/edit.itcl 1.1 GUI/PWgui/src/menustate.itcl 1.1 GUI/PWgui/src/modutil.itcl 1.1 GUI/PWgui/src/pwscf.itcl 1.1 GUI/PWgui/src/pwscf.theme 1.1 GUI/PWgui/src/settings.itcl 1.1 GUI/PWgui/src/tclIndex 1.1 GUI/PWgui/src/view.itcl 1.1 GUI/PWgui/sys_utils/bin.sh 1.1 GUI/PWgui/sys_utils/make.guib 1.1 GUI/PWgui/sys_utils/repack.sh 1.1 GUI/PWgui/tests/run-tests.sh 1.1 | adapting to tkpwscf --> pwgui change |
09:56 | giannozz |
README
1.13 release.sh 1.1 clib/cp.h 1.14 | More last-minute fixes... |
2004-02-19 | |||
20:10 | kokalj |
Makefile
1.50 | 1. adding tar-gui target 2. veryclean target: cleaning also the GUI |
20:04 | kokalj |
GUI/Makefile
1.1 | adding file |
16:06 | ballabio |
configure
1.33 configure.ac 1.17 install/configure 1.33 install/configure.ac 1.17 | added settings for alpha machines, contributed by Guido Roma [Gerardo] |
14:51 | ballabio |
configure
1.32 configure.ac 1.16 install/configure 1.32 install/configure.ac 1.16 | bug fixed, couldn't find blas sometimes [Gerardo] |
13:42 | profeta |
PP/pw2casino.f90
1.11 | bug in for nspin=2 |
13:01 | giannozz |
Makefile
1.49 | [no log message] |
11:18 | kokalj |
GUI/Guib/guib.theme
1.2 GUI/Guib/init.tcl 1.2 GUI/Guib/src/build.itcl 1.2 GUI/Guib/src/gui.itcl 1.2 | udapting the GUI to work with: Tcl/Tk 8.4 Itcl/Itk 3.2 Iwidgets 4.0 |
10:48 | giannozz |
PP/pw2casino.f90
1.10 | [no log message] |
10:11 | giannozz |
PP/chdens.f90
1.24 PP/pw2casino.f90 1.9 | More last-minute fixes - tag pw-2-0 added |
09:16 | profeta |
PP/pw2casino.f90
1.8 | write to stdout. move reduce out of the loop change PARA in __PARA |
2004-02-18 | |||
18:33 | giannozz |
PP/pw2casino.f90
1.7 | pw2casino (pw2muchcasino?) |
17:00 | cavazzon |
CPV/cplib.f90
1.38 CPV/cpr.f90 1.25 CPV/cprstart.f90 1.4 CPV/cprsub.f90 1.21 CPV/input.f90 1.24 CPV/restart.f90 1.19 Modules/ions_base.f90 1.3 | more support for NEB and meta dynamics. I do not include NEB dynamics modules in this version, because I want to wait for common neb modules, to be built as soon as this version has been released |
16:38 | profeta |
PP/pw2casino.f90
1.6 | first parallel version (npool=1) produce one file by processor |
16:14 | giannozz |
TODO
1.36 PW/bp_c_phase.f90 1.20 PW/setup.f90 1.24 | Another fix for Berry Phase calculation with low symmetry |
14:28 | giannozz |
README
1.12 PW/bp_c_phase.f90 1.19 PW/input.f90 1.57 | Berry-Phase calculation in parallel fixed for npool = 1, program stops if npool > 1. Misc doc updates |
13:22 | sbraccia |
pwtools/path_int.f90
1.3 | Yet another bug fixed in the path interpolator. C.S. |
11:29 | kokalj |
GUI/README
1.1 GUI/Guib/AUTHORS 1.1 GUI/Guib/BUGS 1.1 GUI/Guib/COPYING 1.1 GUI/Guib/COPYRIGHT 1.1 GUI/Guib/ChangeLog 1.1 GUI/Guib/INSTALL 1.1 GUI/Guib/Makefile 1.1 GUI/Guib/NEWS 1.1 GUI/Guib/README 1.1 GUI/Guib/THANKS 1.1 GUI/Guib/TODO 1.1 GUI/Guib/VERSION 1.1 GUI/Guib/guib 1.1 GUI/Guib/guib.tcl 1.1 GUI/Guib/guib.theme 1.1 GUI/Guib/header.tcl 1.1 GUI/Guib/init.tcl 1.1 GUI/Guib/pkgIndex.tcl 1.1 GUI/Guib/doc/Makefile 1.1 GUI/Guib/doc/robodoc.rc 1.1 GUI/Guib/doc/usage.tex 1.1 GUI/Guib/doc/diagrams/GUI-new.dia 1.1 GUI/Guib/doc/diagrams/GUI-new.png 1.1 GUI/Guib/doc/diagrams/GUI-open.dia 1.1 GUI/Guib/doc/diagrams/GUI-open.png 1.1 GUI/Guib/doc/diagrams/Guib.dia 1.1 GUI/Guib/doc/diagrams/Guib.png 1.1 GUI/Guib/doc/diagrams/TkPWscf.dia 1.1 GUI/Guib/doc/diagrams/TkPWscf.png 1.1 GUI/Guib/doc/diagrams/myGUI.dia 1.1 GUI/Guib/doc/diagrams/myGUI.png 1.1 GUI/Guib/doc/diagrams/myGUI.tcl 1.1 GUI/Guib/doc/diagrams/parsing.dia 1.1 GUI/Guib/doc/diagrams/parsing.png 1.1 GUI/Guib/doc/diagrams/topng.sh 1.1 GUI/Guib/examples/README 1.1 GUI/Guib/examples/dimension.inp 1.1 GUI/Guib/examples/dimension.tcl 1.1 GUI/Guib/examples/run.sh 1.1 GUI/Guib/examples/test0.inp 1.1 GUI/Guib/examples/test0.tcl 1.1 GUI/Guib/examples/test1.inp 1.1 GUI/Guib/examples/test1.tcl 1.1 GUI/Guib/examples/test2.inp 1.1 GUI/Guib/examples/test2.tcl 1.1 GUI/Guib/examples/validate.inp 1.1 GUI/Guib/examples/validate.tcl 1.1 GUI/Guib/external/lib/pkgIndex.tcl 1.1 GUI/Guib/external/lib/cmdline/cmdline.tcl 1.1 GUI/Guib/external/lib/cmdline/license.terms 1.1 GUI/Guib/external/lib/cmdline/pkgIndex.tcl 1.1 GUI/Guib/external/lib/cmdline/typedCmdline.tcl 1.1 GUI/Guib/images/exit2.gif 1.1 GUI/Guib/images/fileclose2.gif 1.1 GUI/Guib/images/filenew2.gif 1.1 GUI/Guib/images/fileopen2.gif 1.1 GUI/Guib/images/filesave2.gif 1.1 GUI/Guib/images/filesaveas2.gif 1.1 GUI/Guib/images/icons.license 1.1 GUI/Guib/lib/aindex 1.1 GUI/Guib/lib/header.tcl 1.1 GUI/Guib/lib/pkgIndex.tcl 1.1 GUI/Guib/lib/tclIndex 1.1 GUI/Guib/lib/tclUtils.tcl 1.1 GUI/Guib/lib/tkUtils.tcl 1.1 GUI/Guib/src/aindex 1.1 GUI/Guib/src/build.itcl 1.1 GUI/Guib/src/dialogshell.itcl 1.1 GUI/Guib/src/gui.itcl 1.1 GUI/Guib/src/guib-keywords-def.tcl 1.1 GUI/Guib/src/guib.itcl 1.1 GUI/Guib/src/guibKeywords.itcl 1.1 GUI/Guib/src/help.itcl 1.1 GUI/Guib/src/keywidgets.itcl 1.1 GUI/Guib/src/keywordObj.itcl 1.1 GUI/Guib/src/moduleObj.itcl 1.1 GUI/Guib/src/open.itcl 1.1 GUI/Guib/src/optionmenuhelp.itcl 1.1 GUI/Guib/src/radioboxhelp.itcl 1.1 GUI/Guib/src/save.itcl 1.1 GUI/Guib/src/spininthelp.itcl 1.1 GUI/Guib/src/table.itcl 1.1 GUI/Guib/src/tclIndex 1.1 GUI/Guib/src/text.itcl 1.1 GUI/Guib/src/validate.itcl 1.1 GUI/Guib/src/widgets.itcl 1.1 GUI/Guib/sys_utils/mgt.tabs 1.1 GUI/Guib/sys_utils/repack.sh 1.1 | adding the GUI (to start with see the GUI/README file) |
10:35 | ballabio |
configure
1.31 configure.ac 1.15 make.sys.in 1.6 install/configure 1.31 install/configure.ac 1.15 install/make.sys.in 1.6 | removed TOPDIR from make.sys, using .. instead [Gerardo] |
09:28 | ballabio |
configure
1.30 configure.ac 1.14 install/configure 1.30 install/configure.ac 1.14 | bug fix [Gerardo] |
2004-02-17 | |||
14:28 | ballabio |
configure
1.29 configure.ac 1.13 install/configure 1.29 install/configure.ac 1.13 | small bug fixes [Gerardo] |
09:53 | cavazzon |
CPV/cplib.f90
1.37 CPV/cpr.f90 1.24 CPV/cprstart.f90 1.3 CPV/input.f90 1.23 CPV/modules.f90 1.18 CPV/read_pseudo.f90 1.8 CPV/restart.f90 1.18 | outdir added to the path of the output and restart files, pseudopotential reading moved out from cprmain subroutine |
09:44 | giannozz |
TODO
1.35 PW/constrain.f90 1.5 PW/move_ions.f90 1.15 pwtools/dist.f 1.5 | check_constrain weirdness fixed - maybe Misc documentation updates F77 syntax for dist.f |
2004-02-16 | |||
19:00 | ballabio |
configure
1.28 configure.ac 1.12 install/configure 1.28 install/configure.ac 1.12 | This may be the final version for 2.0 [Gerardo] |
17:30 | ballabio |
INSTALL
1.15 configure 1.27 configure.ac 1.11 install/configure 1.27 install/configure.ac 1.11 | small enhancements [Gerardo] |
17:02 | sbraccia |
pwtools/path_int.sh
1.4 | Fixed a bug in the path interpolator script (path_int.sh). C.S. |
11:47 | dalcorso |
PW/input.f90
1.56 | Use only potential mixing with dipfield. |
10:58 | ballabio |
configure
1.26 install/configure 1.26 | forgot to run autoconf [Gerardo] |
09:52 | cavazzon |
CPV/cplib.f90
1.36 CPV/cpr.f90 1.23 CPV/cpr_mod.f90 1.2 CPV/cprstart.f90 1.2 CPV/cprsub.f90 1.20 CPV/crayfft.f90 1.3 CPV/fft_cp.f90 1.5 CPV/modules.f90 1.17 CPV/para.f90 1.19 CPV/read_pseudo.f90 1.7 Modules/readpseudo.f90 1.7 Modules/recvec.f90 1.8 Modules/wavefunctions.f90 1.4 clib/memstat.c 1.5 | deallocation statements added to CPV for neb like dynamics |
2004-02-15 | |||
10:29 | cavazzon |
CPV/Makefile
1.18 CPV/cpr.f90 1.22 CPV/cprstart.f90 1.1 CPV/input.f90 1.22 | CPV has been "subroutinized" like PW and FPMD, and is ready for NEB like dynamics. Note that iosys has been split into two subroutines: read_input_file and iosys. The first routine simply calls read_namelists and read_cards to read in the stdin, and do not perform any initialization. The second (iosys) do not read anythings but copy values from input_parameters to local variables. read_input_file is called from the new main program. iosys is called from the cprmain subroutine (the old main program). This is the scheme of FPMD. |
10:15 | cavazzon |
Modules/read_namelists.f90
1.17 | some more checks when allocating large arrays, to know why and where the program stops when there is no more memory |
2004-02-14 | |||
08:39 | degironc |
D3/Makefile
1.37 Gamma/Makefile 1.41 Modules/input_parameters.f90 1.19 Modules/read_namelists.f90 1.16 PH/Makefile 1.36 PP/Makefile 1.43 PW/Makefile 1.34 PW/electrons.f90 1.32 PW/input.f90 1.55 PW/ns_adj.f90 1.1 PW/pwcom.f90 1.42 PWCOND/Makefile 1.10 | 14 feb 2004 LDA+U: variable starting_ns_eigenvalue has been added in order to allow to specify how to fill starting ns occupation matrices. Useful when the default choice take the wrong (or not desired) path. |
06:21 | kokalj |
pwtools/pwi2xsf.sh
1.4 | Fixing small bug for A,B,C,COSAB,COSAC,COSBC. |
2004-02-13 | |||
20:51 | degironc |
PW/force_hub.f90
1.11 PW/forces.f90 1.11 PW/stres_hub.f90 1.14 | as gamma_only is not working yet with LDA+U in forces and stress a call to errore is added to prevent mis-use. |
15:27 | giannozz |
README.configure
1.1 | Examples and documentation updated |
15:07 | ballabio |
INSTALL
1.14 configure.ac 1.10 install/configure.ac 1.10 | rewritten installation instructions [Gerardo] |
13:20 | kokalj |
pwtools/pwo2xsf.sh
1.3 | Updated pwo2xsf utility, fully up-to-date with PW2.0. |
13:20 | kokalj |
pwtools/pwi2xsf.f
1.2 pwtools/pwi2xsf.sh 1.3 pwtools/pwi2xsf_new.f 1.2 pwtools/pwi2xsflib.f 1.2 | Updated pwi2xsf utility, fully up-to-date with PW2.0. |
13:18 | kokalj |
pwtools/Makefile
1.27 | Adapting Makefile to fit the updated pwi2xsf.x (PW-input to XSF conversion) utility. |
2004-02-12 | |||
17:18 | giannozz |
PP/bands.f90
1.13 | Minor things Tuesday morning the package will be released - please check that everything is in good standing |
14:29 | dalcorso |
Modules/pseudo_types.f90
1.4 | Small bug fix. |
12:30 | fabris |
PW/new_ns.f90
1.15 PW/orthoatwfc.f90 1.8 PW/wfcinit.f90 1.16 PW/vhpsi.f90 1.9 PW/forces.f90 1.10 | Implementation of LDA+U gamma_only calculations. |
2004-02-11 | |||
17:48 | fabris |
PW/summary.f90
1.13 | format was causing trouble with 'f' projectors |
16:44 | sbraccia |
Modules/bfgs_module.f90
1.20 | The minimization procedure has been refined in order to be more robust when the starting configuration is close to the minimum: if (and only in this case) the trust_radius is too long and the step fails to reduce the energy (Enew>Eold), then the new trust_radius is obtained with a quadratic interpolation (line search) that is guaranteed to have a good minimum (previously the trust_radius was simply halved). For test purpose a precompiler flag (OLDRECIPE) can be defined in the file. C.S. |
14:12 | profeta |
PP/pw2casino.f90
1.5 | Correct nonlocal energy in US case MP |
12:38 | fabris |
PW/new_ns.f90
1.14 | Bug fix. |
12:30 | profeta |
PP/pw2casino.f90
1.4 | Formatted output for G vect correct nonlocal energy, now correct in NC case MP |
10:50 | ballabio |
configure
1.25 configure.ac 1.9 make.sys.in 1.5 install/configure 1.25 install/configure.ac 1.9 install/make.sys.in 1.5 | using LIBDIRS to search for libraries [Gerardo] |
10:10 | giannozz |
flib/lapack.f
1.9 flib/lapack_mkl.f 1.3 | Oops, zgesvd added where it is needed (together with many other routines) and removed where it is not |
2004-02-10 | |||
14:54 | giannozz |
PW/update_pot.f90
1.15 flib/lapack_mkl.f 1.2 include/machine.h 1.19 | Singular Value Decomposition used in extrapolate_wfc: avoids numerical instabilities (Paolo Cazzato) |
08:43 | sbraccia |
PW/rotate_wfc.f90
1.7 PW/rotate_wfc_gamma.f90 1.3 | Cleanup. Only one auxiliary vector is used (instead of both hpsi and spsi). C.S. |
2004-02-09 | |||
14:25 | sbraccia |
pwtools/path_int.f90
1.2 pwtools/path_int.sh 1.3 | Fixed a couple of bugs in the path interpolator tool. Manual updated. C.S. |
13:19 | profeta |
PP/pw2casino.f90
1.3 | correct kinetic energy (tpiba2 was inside the k-loop) write out only G vectors uses to describe wvfn still not working in parallel MP |
11:15 | sbraccia |
Modules/control_flags.f90
1.8 Modules/input_parameters.f90 1.18 PW/input.f90 1.54 PW/move_ions.f90 1.14 PW/pwcom.f90 1.41 | The new bfgs minimization scheme is now the default. To use the old scheme the keyword ion_dynamics must be set to "old-bfgs". C.S. |
11:09 | giannozz |
pwtools/Makefile
1.26 | compilation problem |
2004-02-07 | |||
11:38 | giannozz |
PW/sum_band.f90
1.16 | argh, there was one occurrence of IMAG instead of DIMAG ... |
2004-02-06 | |||
18:29 | sbraccia |
pwtools/path_int.sh
1.2 | Fixed a small bug in the shell script. C.S. |
13:36 | ballabio |
pwtools/Makefile
1.25 | [no log message] |
12:06 | sbraccia |
pwtools/Makefile
1.24 | again a problem in the Makefile C.S. |
12:02 | sbraccia |
Makefile
1.48 | oops ... now it works C.S. |
11:59 | sbraccia |
Makefile
1.47 Modules/Makefile 1.25 Modules/splinelib.f90 1.1 pwtools/Makefile 1.23 pwtools/path_int.f90 1.1 pwtools/path_int.sh 1.1 | Added a tool to generate a new path (what is actually generated is the restart file) starting from an old one. The new path is obtained through interpolation (cubic splines). The new path can be discretized with a different number of images (this is its main pourpose), images are equispaced and the interpolation can be also performed on a subsection of the old path. A self explanatory shell script is also included: it permits an easier manipulation of the input file. C.S. |
11:39 | sbraccia |
Modules/bfgs_module.f90
1.19 | Fixed a couple of bugs affecting the "reset bfgs" procedure. C.S. |
11:08 | giannozz |
PP/pw2casino.f90
1.2 | Examples updated (again), pw2casino first fix |
10:37 | giannozz |
TODO
1.34 configure.old 1.2 PW/bfgs.f90 1.17 | Examples updated, misc |
10:12 | degironc |
PW/stress.f90
1.6 | atomic unit -> ryd/bohr^3 when printing out stress tensor |
2004-02-05 | |||
21:13 | giannozz |
Gamma/README
1.2 | Updated |
17:23 | giannozz |
include/machine.h
1.18 include/machine.h.README 1.8 install/Make.hp 1.4 install/Make.hpMPI 1.2 | Support for HP |
17:22 | giannozz |
Modules/basic_algebra_routines.f90
1.13 Modules/bfgs_module.f90 1.18 | Tabs |
16:41 | giannozz |
PW/c_bands.f90
1.24 PW/mix_rho.f90 1.21 PW/neb_routines.f90 1.10 | cleanup: tabulators, "oppenhimer"!!! |
13:18 | cavazzon |
Modules/ptoolkit.f90
1.4 | Cray compiler directive !$DIRS ... enclosed in #ifdef __CRAY #endif |
2004-02-04 | |||
15:34 | sbraccia |
PW/io_routines.f90
1.6 | Fixed a bug in the parallel version of neb (a bcast was missing). This and a previos bug have also been fixed in the "FPMD" version of neb routines. C.S. |
11:06 | degironc |
D3/allocate_d3.f90
1.3 D3/ch_psi_all2.f90 1.4 D3/d0rhod2v.f90 1.8 D3/d2mxc.f90 1.3 D3/d3_exc.f90 1.4 D3/d3_init.f90 1.4 D3/d3_setup.f90 1.6 D3/d3_summary.f90 1.5 D3/d3_symdyn.f90 1.4 D3/d3_symdynph.f90 1.3 D3/d3_valence.f90 1.4 D3/d3dyn_cc.f90 1.4 D3/d3ionq.f90 1.5 D3/d3matrix.f90 1.4 D3/d3toten.f90 1.11 D3/d3vrho.f90 1.7 D3/dpsi_corr.f90 1.3 D3/dpsidpsidv.f90 1.4 D3/dpsidvdpsi.f90 1.5 D3/dqrhod2v.f90 1.7 D3/drho_cc.f90 1.3 D3/drho_drc.f90 1.4 D3/drhod2v.f90 1.3 D3/dvscf.f90 1.3 D3/gen_dpdvp.f90 1.7 D3/incdrhoscf2.f90 1.7 D3/psymd0rho.f90 1.4 D3/qstar_d3.f90 1.4 D3/rotate_and_add_d3.f90 1.3 D3/set_d3irr.f90 1.3 D3/set_efsh.f90 1.5 D3/set_sym_irr.f90 1.7 D3/sgama_d3.f90 1.4 D3/solve_linter_d3.f90 1.8 D3/sym_def1.f90 1.3 D3/symd0rho.f90 1.3 D3/trntnsc_3.f90 1.3 D3/w_1gauss.f90 1.3 D3/write_aux.f90 1.3 D3/write_d3dyn.f90 1.3 D3/writed3dyn_5.f90 1.4 | 4 feb 2004 D3 code updated to work with max_irr_dim != 3, some cleanup. D3example added. (Gernot Deinzer) |
2004-02-03 | |||
14:55 | giannozz |
Makefile
1.46 | More minor corrections |
14:12 | sbraccia |
Makefile
1.45 | make tar was not working. C.S. |
13:50 | giannozz |
PW/output_tau.f90
1.8 | printout of cell parameters corrected in PW/output_tau.f90,
failed example replaced Qualcuno puo' girare l'esempio 12 e sostituirlo? a me non gira |
12:20 | giannozz |
PWCOND/Makefile
1.9 | oops.. |
12:08 | giannozz |
INSTALL
1.13 README 1.11 TODO 1.33 configure 1.24 configure.new 1.10 configure.old 1.1 make.sys.in 1.4 D3/Makefile 1.36 Modules/version.f90 1.5 PH/Makefile 1.35 PP/Makefile 1.42 PW/dynamics.f90 1.14 PW/move_ions.f90 1.13 PW/summary.f90 1.12 include/machine.h.README 1.7 install/configure 1.24 install/make.sys.in 1.4 | Documentation updated, some changes to output in dynamics and in summary as requested by Tone - examples updated with the exception of example12 (please verify if they are ok). Version number updated to 2.0 . configure => configure.old, configure.new => configure |
11:57 | ballabio |
Gamma/Makefile
1.40 | fixed double linking of ../PW/cdiaghg.o [Gerardo] |
11:25 | profeta |
PP/Makefile
1.41 PP/pw2casino.f90 1.1 | Add pw2casino. A postprocess to create a file suitable for casino QMC software. the input nameliste should only contains prefix : &inputpp; prefix='al' / this version should only work in serial, parallel not tested. MP |
10:22 | sbraccia |
PW/neb_routines.f90
1.9 | Cleanup. Added some experimental stuff (not compiled if __LANGEVIN is not definded). C.S. |
2004-02-02 | |||
17:42 | sbraccia |
Modules/Makefile
1.24 | miscellany removed from the Makefile C.S. |
17:35 | sbraccia |
Modules/miscellany.f90
1.3 | Cleanup: Module miscellany is no longer needed. C.S. |
17:31 | sbraccia |
PW/input.f90
1.53 PW/io_routines.f90 1.5 PW/minimization_routines.f90 1.3 PW/neb_routines.f90 1.8 PW/supercell.f90 1.4 | Removed all references to miscellany. basic_algebra_routines and parser are used instead. C.S. |
17:25 | sbraccia |
CPV/restart.f90
1.17 Modules/parser.f90 1.6 Modules/read_cards.f90 1.15 | Function int_to_char moved from miscellany to parser. C.S. |
10:56 | degironc |
PP/projwfc.f90
1.15 | [no log message] |
10:38 | sbraccia |
PW/c_bands.f90
1.23 PW/sum_band.f90 1.15 | Cleanup. Restored the check on diagonalization also at the first scf iteration. C.S. |
08:31 | degironc |
PP/projwfc.f90
1.14 | 2 feb 2004 projwfc works also with the gamma_only version (Guido Fratesi) |
2004-01-30 | |||
10:08 | giannozz |
D3/Makefile
1.35 Gamma/Makefile 1.39 PH/Makefile 1.34 PP/Makefile 1.40 PWCOND/Makefile 1.8 pwtools/Makefile 1.22 | Makefiles updated after last changes |
2004-01-29 | |||
17:10 | giannozz |
PW/memory.f90
1.12 PW/vcsubs.f90 1.7 | Changes in "memory" and in "vcsubs" to prevent overflow |
12:32 | sbraccia |
Modules/basic_algebra_routines.f90
1.12 | Changed some variable names to avoid ifc 8.0 complainings. C.S. |
10:03 | sbraccia |
Modules/basic_algebra_routines.f90
1.11 | Fixed a serious bug in module basic_algebra_routines. Now the "BLAS" version of this module should work fine on sp4 too. C.S. |
2004-01-28 | |||
18:14 | giannozz |
Makefile
1.44 Modules/basic_algebra_routines.f90 1.10 Modules/read_cards.f90 1.14 Modules/recvec.f90 1.7 Modules/wavefunctions.f90 1.3 PP/chdens.f90 1.23 PW/h_psi.f90 1.11 PW/pwcom.f90 1.40 PW/s_psi.f90 1.8 | Workaround in PW/h_psi.f90 for ifc v.8 (works, only pwcond doesn't) Manual updated, example6/run_example modified to prevent SP4 weirdness Empty workspace module removed. Misc cleanup. |
15:56 | sbraccia |
PW/io_routines.f90
1.4 PW/neb_routines.f90 1.7 | Fixed a bug in the restart mode of neb. C.S. |
09:41 | dalcorso |
PWCOND/do_cond.f90
1.3 | Again ionode_id correction. |
09:36 | ballabio |
flib/Makefile
1.18 | flib.a is only redone when necessary [Gerardo] |
2004-01-27 | |||
17:08 | sbraccia |
PW/electrons.f90
1.31 | Call to the flush subroutine back to its place: too many "nonlocal effects" in using cpflush(). Modification postponed. Note that the actual version is not compiled on sp4 when the -DFLUSH precompiler flag is used. stdout is flushed instead of unit 6. C.S. |
16:57 | cavazzon |
CPV/restart.f90
1.16 Modules/parser.f90 1.5 flib/Makefile 1.17 flib/itoa.f90 1.3 | function cpitoa replaced by int_to_char everywhere |
16:22 | dalcorso |
PWCOND/do_cond.f90
1.2 | ionode_id defined from io_global. Fix for parallel case. |
15:33 | sbraccia |
PW/electrons.f90
1.30 | The flush subroutine (Vax Lib) gives problems on sp4. Substituted with our cpflush(). C.S. |
14:59 | sbraccia |
Gamma/solve_ph.f90
1.11 | A missing IMPLICIT NONE that was causing problems: indeed iunres was not declared and unit -1073746312 was thus opened !!! C.S. |
14:41 | giannozz |
PW/dynamics.f90
1.13 PW/electrons.f90 1.29 PW/neb_routines.f90 1.6 | Rather serious bug in PW/dynamics.f90 (subroutine thermalize) fixed Misc. cleanup (PG) |
13:42 | giannozz |
PP/projwfc.f90
1.13 | Recently introduced bug (interpolation table not initialized) fixed |
12:31 | degironc |
PP/average.f90
1.16 PP/chdens.f90 1.22 PP/plot_io.f90 1.9 PP/voronoy.f90 1.10 | read_io_header split from plot_io in order to avoid fake allocations otherwise needed when calling plot_io with iflag=0 |
09:30 | sbraccia |
PW/clean_pw.f90
1.8 | Again an allocatable array (recently added) that is not deallocated in clean_pw. If it is not deallocated in clean_pw neb cannot work. C.S. |
2004-01-26 | |||
21:36 | giannozz |
Gamma/dvpsi_kb.f90
1.10 | fake out-of-bound error fixed |
16:46 | sbraccia |
PP/chdens.f90
1.21 | Again arrays not allocated ... (note that the fix is far from being elegant) C.S. |
13:56 | sbraccia |
Makefile
1.43 | Cleanup (all => pwall and all_ => all). C.S. |
12:28 | sbraccia |
PW/neb_routines.f90
1.5 | Again a fix to be compatible with ifc 8.0. C.S. |
11:02 | sbraccia |
Modules/bfgs_module.f90
1.17 | Module partially rewritten to avoid compilation problems with ifc (see some recent post in PW_forum). C.S. |
2004-01-24 | |||
17:24 | giannozz |
PW/init_us_1.f90
1.8 PW/newd.f90 1.11 | compilation glitches in parallel case |
15:43 | giannozz |
PW/init_us_1.f90
1.7 PW/init_us_2.f90 1.3 PW/init_vloc.f90 1.3 PW/ions.f90 1.5 PW/move_ions.f90 1.12 PW/new_ns.f90 1.13 PW/newd.f90 1.10 PW/ortho.f90 1.7 PW/orthoatwfc.f90 1.7 PW/print_clock_pw.f90 1.10 PW/punch.f90 1.16 PW/read_conf_from_file.f90 1.7 PW/read_file.f90 1.12 PW/restart.f90 1.20 | More module cleanup : pwcom no longer called in PW/ |
15:20 | degironc |
PW/gen_at_dj.f90
1.7 PW/gen_at_dy.f90 1.7 PW/init_at_1.f90 1.2 | a few variable declarations have been fixed |
14:44 | degironc |
D3/Makefile
1.34 Gamma/Makefile 1.38 PH/Makefile 1.33 PP/Makefile 1.39 PW/Makefile 1.33 PW/allocate_nlpot.f90 1.11 PW/atomic_wfc.f90 1.6 PW/dndtau.f90 1.13 PW/dprojdepsilon.f90 1.11 PW/force_hub.f90 1.10 PW/gen_at_dj.f90 1.6 PW/gen_at_dy.f90 1.6 PW/hinit0.f90 1.6 PW/init_at_1.f90 1.1 PW/pwcom.f90 1.39 PW/stres_hub.f90 1.13 PWCOND/Makefile 1.7 | LDA+U forces and stress are now much faster (yet not optimal) |
10:01 | cavazzon |
Modules/bfgs_module.f90
1.16 PW/input.f90 1.52 | Workaround for XLF compiler bug, use of renamed variables. |
2004-01-23 | |||
17:00 | sbraccia |
PW/setup.f90
1.23 | Corrected a misleading warning. C.S. |
15:32 | giannozz |
PW/io_pot.f90
1.5 | compilation error in parallel |
15:08 | giannozz |
TODO
1.32 D3/d3com.f90 1.5 D3/davcio_drho2.f90 1.4 D3/set_sym_irr.f90 1.6 Gamma/a_h.f90 1.8 Gamma/cg_readin.f90 1.11 Gamma/cg_setup.f90 1.11 Gamma/cg_setupdgc.f90 1.4 Gamma/cgcom.f90 1.6 Gamma/cgsolve.f90 1.8 Gamma/d2ion.f90 1.8 Gamma/dgcxc.f90 1.4 Gamma/dgcxc_spin.f90 1.4 Gamma/dgradcorr.f90 1.5 Gamma/dmxc.f90 1.4 Gamma/dvpsi_e.f90 1.9 Gamma/dvpsi_kb.f90 1.9 Gamma/dyndiar.f90 1.7 Gamma/generate_dynamical_matrix.f90 1.4 Gamma/generate_effective_charges.f90 1.5 Gamma/h_h.f90 1.5 Gamma/pw_dot.f90 1.5 Modules/basic_algebra_routines.f90 1.9 Modules/bfgs_module.f90 1.15 Modules/clocks.f90 1.8 Modules/control_flags.f90 1.7 Modules/fft_base.f90 1.12 Modules/fft_scalar.f90 1.23 Modules/input_parameters.f90 1.17 Modules/io_base.f90 1.15 Modules/kind.f90 1.4 Modules/miscellany.f90 1.2 Modules/parameters.f90 1.6 Modules/parser.f90 1.4 Modules/pseudo_types.f90 1.3 Modules/pseudodata.f90 1.2 Modules/read_cards.f90 1.13 Modules/read_namelists.f90 1.15 Modules/wavefunctions.f90 1.2 PH/add_dkmds.f90 1.4 PH/add_for_charges.f90 1.3 PH/add_zstar_ue.f90 1.9 PH/add_zstar_ue_us.f90 1.5 PH/addcore.f90 1.4 PH/adddvepsi_us.f90 1.5 PH/adddvscf.f90 1.3 PH/addnlcc.f90 1.5 PH/addnlcc_zstar_eu_us.f90 1.3 PH/addusdbec.f90 1.5 PH/addusddens.f90 1.8 PH/addusddense.f90 1.3 PH/addusdynmat.f90 1.5 PH/allocate_part.f90 1.3 PH/allocate_phq.f90 1.9 PH/cg_psi.f90 1.3 PH/cgsolve_all.f90 1.5 PH/ch_psi_all.f90 1.4 PH/compute_alphasum.f90 1.5 PH/compute_becalp.f90 1.5 PH/compute_becsum.f90 1.5 PH/compute_drhous.f90 1.9 PH/compute_dvloc.f90 1.3 PH/compute_nldyn.f90 1.4 PH/compute_qdipol.f90 1.6 PH/compute_weight.f90 1.5 PH/d2ionq.f90 1.5 PH/davcio_drho.f90 1.4 PH/dgcxc.f90 1.3 PH/dgcxc_spin.f90 1.3 PH/dgradcorr.f90 1.3 PH/dielec.f90 1.8 PH/dmxc.f90 1.3 PH/dmxc_spin.f90 1.3 PH/drho.f90 1.8 PH/drhodv.f90 1.7 PH/drhodvloc.f90 1.5 PH/drhodvnl.f90 1.5 PH/drhodvus.f90 1.6 PH/dv_of_drho.f90 1.4 PH/dvanqq.f90 1.7 PH/dvkb3.f90 1.3 PH/dvpsi_e.f90 1.13 PH/dvqpsi_us.f90 1.8 PH/dvqpsi_us_only.f90 1.4 PH/dyndia.f90 1.4 PH/dynmat0.f90 1.4 PH/dynmat_us.f90 1.9 PH/dynmatcc.f90 1.4 PH/dynmatrix.f90 1.9 PH/ef_shift.f90 1.7 PH/elph.f90 1.4 PH/elphon.f90 1.10 PH/h_psiq.f90 1.5 PH/incdrhoscf.f90 1.7 PH/incdrhous.f90 1.5 PH/io_pattern.f90 1.7 PH/localdos.f90 1.9 PH/newdq.f90 1.6 PH/openfilq.f90 1.11 PH/phcom.f90 1.11 PH/phonon.f90 1.13 PH/phq_init.f90 1.16 PH/phq_readin.f90 1.12 PH/phq_recover.f90 1.5 PH/phq_setup.f90 1.10 PH/phq_summary.f90 1.5 PH/phqscf.f90 1.7 PH/print_clock_ph.f90 1.6 PH/psidspsi.f90 1.4 PH/psymdvscf.f90 1.4 PH/psyme.f90 1.4 PH/punch_plot_e.f90 1.9 PH/punch_plot_ph.f90 1.9 PH/q2qstar_ph.f90 1.4 PH/random_matrix.f90 1.3 PH/rotate_and_add_dyn.f90 1.3 PH/set_drhoc.f90 1.5 PH/set_irr.f90 1.7 PH/set_irr_mode.f90 1.7 PH/set_irr_nosym.f90 1.7 PH/setlocq.f90 1.3 PH/setqmod.f90 1.3 PH/setup_dgc.f90 1.3 PH/setv.f90 1.2 PH/smallgq.f90 1.3 PH/solve_e.f90 1.15 PH/solve_linter.f90 1.15 PH/star_q.f90 1.6 PH/stop_ph.f90 1.9 PH/sym_and_write_zue.f90 1.5 PH/sym_def.f90 1.3 PH/symdvscf.f90 1.3 PH/symdyn_munu.f90 1.3 PH/symdynph_gq.f90 1.3 PH/syme.f90 1.5 PH/symz.f90 1.3 PH/tra_write_matrix.f90 1.4 PH/trntnsc.f90 1.3 PH/write_dyn_on_file.f90 1.3 PH/write_epsilon_and_zeu.f90 1.4 PH/write_matrix.f90 1.4 PH/zstar_eu.f90 1.13 PH/zstar_eu_us.f90 1.5 PP/addusdens1d.f90 1.7 PP/average.f90 1.15 PP/cft.f90 1.2 PP/cgracsc.f90 1.4 PP/chdens.f90 1.20 PP/dos.f90 1.13 PP/dosg.f90 1.4 PP/dost.f90 1.4 PP/elf.f90 1.10 PP/local_dos.f90 1.13 PP/plot_io.f90 1.8 PP/plot_whole_cell.f90 1.4 PP/plotrho.f90 1.12 PP/projwfc.f90 1.12 PP/voronoy.f90 1.9 PP/xsf.f90 1.4 PW/aainit.f90 1.4 PW/add_efield.f90 1.6 PW/add_vuspsi.f90 1.5 PW/addusdens.f90 1.9 PW/addusforce.f90 1.8 PW/addusstress.f90 1.4 PW/allocate_nlpot.f90 1.10 PW/atomic_rho.f90 1.10 PW/atomic_wfc.f90 1.5 PW/bachel.f90 1.3 PW/becmod.f90 1.3 PW/bfgs.f90 1.16 PW/bp_c_phase.f90 1.18 PW/bp_calc_btq.f90 1.5 PW/bp_qvan3.f90 1.5 PW/bp_strings.f90 1.3 PW/broadcast.f90 1.5 PW/c_bands.f90 1.22 PW/ccalbec.f90 1.4 PW/ccgdiagg.f90 1.6 PW/cdiagh.f90 1.9 PW/cdiaghg.f90 1.7 PW/cdiisg.f90 1.12 PW/cegterg.f90 1.11 PW/cft3.f90 1.12 PW/cft3s.f90 1.18 PW/cft_3.f90 1.19 PW/cft_fftw.f90 1.6 PW/cft_sgi.f90 1.6 PW/cft_sun.f90 1.5 PW/cfts_3.f90 1.12 PW/cgramg1.f90 1.4 PW/check.f90 1.6 PW/checkallsym.f90 1.4 PW/checksym.f90 1.3 PW/cinitcgg.f90 1.8 PW/close_files.f90 1.2 PW/compute_dip.f90 1.6 PW/constrain.f90 1.4 PW/conv_to_num.f90 1.3 PW/coset.f90 1.4 PW/cryst_to_car.f90 1.4 PW/cubicsym.f90 1.3 PW/d_matrix.f90 1.6 PW/data_structure.f90 1.15 PW/davcio.f90 1.5 PW/delta_e.f90 1.6 PW/deriv_drhoc.f90 1.3 PW/diropn.f90 1.9 PW/divide_et_impera.f90 1.4 PW/dndepsilon.f90 1.11 PW/dndtau.f90 1.12 PW/dprojdepsilon.f90 1.10 PW/dprojdtau.f90 1.9 PW/dqvan2.f90 1.5 PW/drhoc.f90 1.3 PW/dsum.f90 1.3 PW/dvloc_of_g.f90 1.3 PW/dylmr2.f90 1.3 PW/dynamics.f90 1.12 PW/efermig.f90 1.7 PW/efermit.f90 1.7 PW/electrons.f90 1.28 PW/eqvect.f90 1.3 PW/error.f90 1.7 PW/estimate.f90 1.4 PW/ewald.f90 1.5 PW/fft_scatter.f90 1.6 PW/force_cc.f90 1.6 PW/force_corr.f90 1.7 PW/force_ew.f90 1.4 PW/force_hub.f90 1.9 PW/force_lc.f90 1.5 PW/force_us.f90 1.10 PW/forces.f90 1.9 PW/functionals.f90 1.3 PW/g_psi.f90 1.6 PW/g_psi_mod.f90 1.4 PW/gather.f90 1.5 PW/gen_at_dj.f90 1.5 PW/gen_at_dy.f90 1.5 PW/gen_us_dj.f90 1.5 PW/gen_us_dy.f90 1.5 PW/ggen.f90 1.10 PW/gk_sort.f90 1.10 PW/gradcorr.f90 1.6 PW/gweights.f90 1.4 PW/h_1psi.f90 1.4 PW/h_psi.f90 1.10 PW/hexsym.f90 1.4 PW/hinit0.f90 1.5 PW/hinit1.f90 1.4 PW/init_ns.f90 1.6 PW/input.f90 1.51 PW/interpolate.f90 1.6 PW/invmat.f90 1.4 PW/io_pot.f90 1.4 PW/io_routines.f90 1.3 PW/irrek.f90 1.4 PW/iweights.f90 1.5 PW/kpoint_grid.f90 1.5 PW/lchk_tauxk.f90 1.3 PW/linmin.f90 1.5 PW/lsda_functionals.f90 1.4 PW/maximum.f90 1.4 PW/memory.f90 1.11 PW/minimization_routines.f90 1.2 PW/mix_pot.f90 1.5 PW/mix_rho.f90 1.20 PW/mode_group.f90 1.4 PW/move_ions.f90 1.11 PW/multable.f90 1.4 PW/n_plane_waves.f90 1.4 PW/neb_routines.f90 1.4 PW/neb_variables.f90 1.2 PW/noncol.f90 1.4 PW/openfil.f90 1.10 PW/output_tau.f90 1.7 PW/poolbcast.f90 1.5 PW/poolextreme.f90 1.4 PW/poolrecover.f90 1.5 PW/poolreduce.f90 1.4 PW/poolscatter.f90 1.5 PW/potinit.f90 1.13 PW/psymrho.f90 1.5 PW/punch.f90 1.15 PW/pw_gemm.f90 1.3 PW/pwcom.f90 1.38 PW/pwscf.f90 1.17 PW/qvan2.f90 1.7 PW/random.f90 1.4 PW/rbecmod.f90 1.2 PW/rdiaghg.f90 1.3 PW/read_file.f90 1.11 PW/read_ncpp.f90 1.7 PW/readin.f90 1.12 PW/readnewvan.f90 1.6 PW/readvan.f90 1.7 PW/reduce.f90 1.4 PW/regterg.f90 1.2 PW/remove_atomic_rho.f90 1.8 PW/restart.f90 1.19 PW/restart_from_file.f90 1.8 PW/restart_in_electrons.f90 1.9 PW/restart_in_ions.f90 1.9 PW/rgen.f90 1.4 PW/rho2zeta.f90 1.5 PW/rotate_wfc.f90 1.6 PW/rotate_wfc_gamma.f90 1.2 PW/ruotaijk.f90 1.3 PW/s_1psi.f90 1.4 PW/s_axis_to_ca.f90 1.3 PW/s_psi.f90 1.7 PW/save_in_cbands.f90 1.5 PW/save_in_electrons.f90 1.5 PW/save_in_ions.f90 1.5 PW/saveall.f90 1.11 PW/scala_cdiag.f90 1.6 PW/scala_cdiaghg.f90 1.7 PW/scatter.f90 1.7 PW/scopy_t3e.f90 1.4 PW/seqopn.f90 1.7 PW/set_kplusq.f90 1.4 PW/set_kup_and_kdw.f90 1.4 PW/set_rhoc.f90 1.10 PW/set_vrs.f90 1.3 PW/setlocal.f90 1.9 PW/setqf.f90 1.3 PW/setup.f90 1.22 PW/setupkpt.f90 1.5 PW/sgam_at.f90 1.7 PW/sgam_ph.f90 1.3 PW/sgama.f90 1.4 PW/smallg_q.f90 1.4 PW/stop_pw.f90 1.12 PW/stres_cc.f90 1.7 PW/stres_ewa.f90 1.4 PW/stres_gradcorr.f90 1.4 PW/stres_har.f90 1.7 PW/stres_hub.f90 1.12 PW/stres_knl.f90 1.8 PW/stres_loc.f90 1.9 PW/stres_us.f90 1.9 PW/stress.f90 1.5 PW/struct_fact.f90 1.5 PW/sum_band.f90 1.14 PW/sumkg.f90 1.5 PW/sumkt.f90 1.4 PW/summary.f90 1.11 PW/supercell.f90 1.3 PW/swap.f90 1.3 PW/symrho.f90 1.4 PW/symtns.f90 1.4 PW/symvect.f90 1.3 PW/tabd.f90 1.7 PW/trntns.f90 1.3 PW/trnvecc.f90 1.3 PW/trnvect.f90 1.3 PW/tweights.f90 1.4 PW/update_pot.f90 1.14 PW/updathes.f90 1.3 PW/usnldiag.f90 1.4 PW/v_of_rho.f90 1.11 PW/vcsmd.f90 1.15 PW/vcsubs.f90 1.6 PW/vhpsi.f90 1.8 PW/vloc_of_g.f90 1.4 PW/vloc_psi.f90 1.3 PW/vpack.f90 1.4 PW/w0gauss.f90 1.3 PW/w1gauss.f90 1.3 PW/wfcinit.f90 1.15 PW/wgauss.f90 1.3 PW/which_dft.f90 1.6 PW/write_config_to_file.f90 1.6 PW/write_ns.f90 1.9 PW/wsweight.f90 1.2 PW/ylmr2.f90 1.4 PWCOND/bessj.f90 1.3 PWCOND/compbs_2.f90 1.2 PWCOND/condcom.f90 1.4 PWCOND/eigenchnl.f90 1.2 PWCOND/form_zk.f90 1.2 PWCOND/four.f90 1.2 PWCOND/gep_gep.f90 1.2 PWCOND/gep_x.f90 1.2 PWCOND/gramsh.f90 1.2 PWCOND/hev_ab.f90 1.2 PWCOND/integrals.f90 1.2 PWCOND/jbloch.f90 1.3 PWCOND/kbloch.f90 1.3 PWCOND/rotate.f90 1.2 PWCOND/rotproc.f90 1.2 PWCOND/slabcpu.f90 1.2 PWCOND/summary_tran.f90 1.2 flib/latgen.f90 1.3 flib/recips.f90 1.2 flib/scnds.f90 1.3 flib/simpsn.f90 1.4 flib/sph_bes.f90 1.3 flib/volume.f90 1.2 include/machine.h 1.17 include/machine.h.README 1.6 pwtools/matdyn.f90 1.6 | Extensive module cleanup: DP moved from wrong place (parameters) to the correct place (kinds); module "varie" replaced by "control_flags" (not yet in pwcom, though) - many many files changed. 64-bit cpus (Opteron, maybe Itanium) should now work if __LINUX64 is defined |
13:50 | sbraccia |
Modules/formats.f90
1.2 PW/io_routines.f90 1.2 PW/neb_routines.f90 1.3 PW/pwscf.f90 1.16 | Improved the output in the case of a neb calculation. C.S. |
09:50 | sbraccia |
Modules/control_flags.f90
1.6 Modules/input_parameters.f90 1.16 Modules/read_namelists.f90 1.14 PW/c_bands.f90 1.21 PW/input.f90 1.50 PW/pwcom.f90 1.37 PW/setup.f90 1.21 | Again some problems with ethr: the diagonalization threshold can now be read by the input file (diago_thr_init). This value of ethr is overwritten (with a warning message) in the case of a phonon calculation (lphonon flag added). If diago_thr_init is not specified in the input file it is automatically set in setup.f90 (for example in the case of a nscf calculation ethr = tr2 / nelec). I hope this policy is appropriate for all kind of calculations. C.S. |
2004-01-22 | |||
18:33 | sbraccia |
PW/dprojdepsilon.f90
1.9 PW/dprojdtau.f90 1.8 | Too many references to evc !!! C.S. |
17:01 | giannozz |
TODO
1.31 PW/bfgs.f90 1.15 PW/data_structure.f90 1.14 PW/dndepsilon.f90 1.10 PW/dndtau.f90 1.11 PW/dprojdepsilon.f90 1.8 PW/dprojdtau.f90 1.7 PW/move_ions.f90 1.10 PW/output_tau.f90 1.6 PW/vcsmd.f90 1.14 | Cell parameters written on output for variable-cell dynamics as requested by Tone - Misc cleanup |
16:48 | ballabio |
PW/electrons.f90
1.27 | typo fixed [Gerardo] |
16:01 | sbraccia |
Modules/bfgs_module.f90
1.14 PW/move_ions.f90 1.9 | The output of the neb-bfgs algorithm is now written in a less obscure way. C.S. |
15:07 | sbraccia |
pseudo/HUSPBE.RRKJ3
1.1 | Added the pseudopotential for the NEBexample. C.S. |
12:48 | degironc |
PP/punch_plot.f90
1.12 PP/start_postproc.f90 1.14 PP/stm.f90 1.14 PW/saveall.f90 1.10 | stm images can be obtained from a calculation at "gamma". gamma_only variable is written/read by saveall. contributed by Guido Fratesi |
12:44 | degironc |
PW/gen_us_dj.f90
1.4 | contribution to the stress from derivative of the bessel function is obtained form the already available interpolation table. non-local stress calculation is much faster |
12:34 | degironc |
PH/set_irr_nosym.f90
1.6 PH/syme.f90 1.4 | bug fixed in phonon calculation with nosym=.true. minus_q and related variables where not set properly: minus_q was always set .false. while instead it may be .true. for some value of q (gamma for instance). |
12:01 | sbraccia |
PW/c_bands.f90
1.20 PW/force_us.f90 1.9 PW/h_psi.f90 1.9 PW/pw_gemm.f90 1.2 PW/sum_band.f90 1.13 PW/wfcinit.f90 1.14 | General Cleanup. Some problems related to the use of local pseudopotentials have been fixed. C.S. |
2004-01-21 | |||
17:19 | giannozz |
PW/allocate_nlpot.f90
1.9 PW/init_us_1.f90 1.6 include/machine.h 1.16 | machine.h: #define ZHETRD ZHETRD confuses pgi compiler Once again: case of local potentials only (H) fixed |
16:40 | sbraccia |
Modules/version.f90
1.4 PW/input.f90 1.49 PW/pwscf.f90 1.15 | Obscure messages about gamma and noncolin modified. Version number updated to 1.4.0. C.S. |
15:13 | sbraccia |
PW/electrons.f90
1.26 | I apologize for the orrible mistake in the previous commit C.S. |
14:41 | sbraccia |
PW/bfgs.f90
1.14 PW/c_bands.f90 1.19 PW/dynamics.f90 1.11 PW/electrons.f90 1.25 PW/move_ions.f90 1.8 PW/setup.f90 1.20 | Fixed some problems with ethr. Comments have been added here and there. C.S. |
13:32 | ballabio |
Makefile
1.42 | removed example*/results from tar [Gerardo] |
2004-01-20 | |||
15:52 | sbraccia |
TODO
1.30 | Some new "TODO" have been added (for the pwscf code). NEB removed from the TODO list. C.S. |
12:26 | sbraccia |
PW/c_bands.f90
1.18 PW/cdiagh.f90 1.8 PW/cdiisg.f90 1.11 PW/electrons.f90 1.24 PW/g_psi.f90 1.5 PW/input.f90 1.48 PW/mix_rho.f90 1.19 PW/update_pot.f90 1.13 | General cleanup. The threshold for diagonalization (ethr) is now fixed to 1.D-5 at the first scf iteration (iter=1). A check is then performed to verify that the resulting density is adeguate (dr2/nelec > ethr). If it is not the diagonalization goes on with a smaller ethr. For iter > 1 ethr is updated with the old recipe. Also added a warning in update_pot that indicates "problems" in the wfc extrapolation. This problem has not yet been fixed. C.S. |
10:09 | ballabio |
make.sys.in
1.3 install/make.sys.in 1.3 | added -I. to $INCLUDE to prevent possible conflicts [Gerardo] |
10:07 | ballabio |
PW/compute_dip.f90
1.5 | added missing "only: nrxx" [Gerardo] |
2004-01-19 | |||
21:05 | giannozz |
PW/allocate_locpot.f90
1.4 PW/allocate_nlpot.f90 1.8 PW/atomic_rho.f90 1.9 PW/atomic_wfc.f90 1.4 PW/bp_c_phase.f90 1.17 PW/bp_calc_btq.f90 1.4 PW/bp_qvan3.f90 1.4 PW/cdiisg.f90 1.10 PW/compute_dip.f90 1.4 PW/d_matrix.f90 1.5 | cleanup |
10:57 | dalcorso |
PW/read_ncpp.f90
1.6 PW/readin.f90 1.11 PW/readnewvan.f90 1.5 | Misleading error message corrected. |
10:53 | dalcorso |
PW/input.f90
1.47 | Additional check for fixed occupations. |
2004-01-17 | |||
13:44 | giannozz |
PW/add_efield.f90
1.5 PW/add_vuspsi.f90 1.4 PW/addusdens.f90 1.8 PW/addusforce.f90 1.7 PW/addusstress.f90 1.3 PW/allocate_fft.f90 1.9 PW/punch.f90 1.14 PW/qvan2.f90 1.6 | cleanup |
2004-01-16 | |||
13:54 | cavazzon |
PP/pw2wan.f90
1.15 | bug fix, array dimension related to nspin variable carlo |
09:18 | giannozz |
PW/read_ncpp.f90
1.5 PW/read_pseudo.f90 1.3 PW/readnewvan.f90 1.4 PW/readvan.f90 1.6 PW/remove_atomic_rho.f90 1.7 | cleanup |
2004-01-15 | |||
15:50 | giannozz |
PP/bands.f90
1.12 PP/elf.f90 1.9 PP/local_dos.f90 1.12 PP/projwfc.f90 1.11 PP/pw2wan.f90 1.14 PP/stm.f90 1.13 PW/bp_c_phase.f90 1.16 PW/restart_from_file.f90 1.7 PW/restart_in_electrons.f90 1.8 PW/restart_in_ions.f90 1.8 PW/s_1psi.f90 1.3 PW/save_in_cbands.f90 1.4 PW/save_in_electrons.f90 1.4 PW/save_in_ions.f90 1.4 PW/scale_h.f90 1.4 PW/set_fft_dim.f90 1.8 PW/set_rhoc.f90 1.9 PW/stres_cc.f90 1.6 PW/stres_har.f90 1.6 PW/stres_hub.f90 1.11 PW/stres_knl.f90 1.7 PW/stres_loc.f90 1.8 PW/stres_us.f90 1.8 PW/stress.f90 1.4 PW/summary.f90 1.10 PW/tabd.f90 1.6 PW/upf_to_internal.f90 1.3 PW/usnldiag.f90 1.3 PH/addcore.f90 1.3 PH/phq_init.f90 1.15 | Some cleanup |
2004-01-14 | |||
20:14 | giannozz |
PW/bp_ylm_q.f
1.2 | out-of-bound error in Berry Phase calculation |
14:08 | sbraccia |
PW/hinit0.f90
1.4 | npw=npwx no longer needed (line 38). C.S. |
14:03 | sbraccia |
PH/phq_init.f90
1.14 PW/gk_sort.f90 1.9 | Again a fix for the array out-of-bounds problem. C.S. |
08:58 | sbraccia |
PW/gk_sort.f90
1.8 | A check for out-of-bounds error on the array gk has been added. C.S. |
2004-01-13 | |||
14:49 | sbraccia |
PW/update_pot.f90
1.12 | Fixed a bug in the wavefunctions extrapolation. C.S. |
09:49 | cavazzon |
Modules/read_cards.f90
1.12 Modules/read_namelists.f90 1.13 | NEB dynamics added to the FPMD code |
08:47 | ballabio |
PH/punch_plot_ph.f90
1.8 | fixed typo (0d.0 -> 0.d0) [Gerardo] |
2004-01-12 | |||
12:05 | sbraccia |
Modules/basic_algebra_routines.f90
1.8 Modules/bfgs_module.f90 1.13 | Uninitialized variable initialized in bfgs_module. BLAS wrappers (basic_algebla_routines) do not work properly on ibm: temporary disabled. C.S. |
2004-01-09 | |||
15:56 | giannozz |
PH/addusddens.f90
1.7 PH/drho.f90 1.7 PH/phqscf.f90 1.6 PH/punch_plot_ph.f90 1.7 | Phonon did not work on 4-dim irreps |
14:27 | ballabio |
configure.ac
1.8 configure.new 1.9 install/configure.ac 1.8 | [no log message] |
11:31 | ballabio |
configure.ac
1.7 configure.new 1.8 install/configure.ac 1.7 | [no log message] |
11:10 | ballabio |
configure.ac
1.6 configure.new 1.7 install/configure.ac 1.6 | Added support for ifort (Intel compiler 8) (not tested) [Gerardo] |
10:57 | sbraccia |
Modules/basic_algebra_routines.f90
1.7 | Fixed a bug inserted in the last cleanup. C.S. |
10:20 | sbraccia |
Modules/basic_algebra_routines.f90
1.6 PW/c_bands.f90 1.17 PW/rdiaghg.f90 1.2 PW/vloc_psi.f90 1.2 | Cleanup. Minor bugs fixed. C.S. |
2004-01-08 | |||
17:55 | giannozz |
PP/dos.f90
1.12 | DOS in parallel execution fixed (in part: pools not implemented) |
17:22 | cavazzon |
PP/Makefile
1.38 PP/pw2wan.f90 1.13 | - spin components extraction for pw2wan |
12:38 | sbraccia |
PW/neb_routines.f90
1.2 | A bug in the computation of the error in a neb calculation has been fixed. C.S. |
2004-01-07 | |||
22:54 | cavazzon |
Modules/Makefile
1.23 Modules/control_flags.f90 1.5 Modules/fft_base.f90 1.11 Modules/formats.f90 1.1 PH/Makefile 1.32 PW/Makefile 1.32 PW/formats.f90 1.2 PW/pwcom.f90 1.36 PW/supercell.f90 1.2 | - FPMD prepared for NEB - variables in module pwcom/varie moved to Modules/control_flags - module PW/format moved to Modules/format - in module PW/supercell added workaround for AUTOMATIC variable and AIX compilers - PH Makefile added rbecmod.o |
2004-01-06 | |||
16:53 | giannozz |
Modules/clocks.f90
1.7 PW/electrons.f90 1.23 PW/input.f90 1.46 PW/iweights.f90 1.4 PW/saveall.f90 1.9 PW/sum_band.f90 1.12 | More uninitialized variables have been initialized |
10:53 | giannozz |
PP/addusdens1d.f90
1.6 PP/bands.f90 1.11 PP/elf.f90 1.8 PP/ggen1d.f90 1.5 PP/local_dos.f90 1.11 PP/plot_io.f90 1.7 PP/plotrho.f90 1.11 PP/stm.f90 1.12 PW/bp_c_phase.f90 1.15 PW/bp_calc_btq.f90 1.3 PW/bp_qvan3.f90 1.3 PW/bp_zgedi.f 1.2 PW/bp_zgefa.f 1.2 PW/mix_rho.f90 1.18 PW/output_tau.f90 1.5 PW/readin.f90 1.10 PW/vhpsi.f90 1.7 PW/write_config_to_file.f90 1.5 PW/write_ns.f90 1.8 PWCOND/allocate_cond_2.f90 1.2 PWCOND/bessj.f90 1.2 PWCOND/free_mem.f90 1.2 flib/avrec.f90 1.2 flib/iglocal.f90 1.2 flib/itoa.f90 1.2 | Check on undefined variables, out-of-bound arrays Several implicit none re-added, pwcom modules split |
2004-01-05 | |||
18:11 | giannozz |
makedeps.sh
1.4 Modules/basic_algebra_routines.f90 1.5 Modules/bfgs_module.f90 1.12 Modules/input_parameters.f90 1.15 Modules/read_cards.f90 1.11 Modules/read_namelists.f90 1.12 PP/plotrho.f90 1.10 PW/c_bands.f90 1.16 PW/init_run.f90 1.11 PW/init_us_1.f90 1.5 PW/input.f90 1.45 PW/move_ions.f90 1.7 PW/pwcom.f90 1.35 PW/readin.f90 1.9 PW/setup.f90 1.19 PW/wfcinit.f90 1.13 install/makedeps.sh 1.4 | Tabs removed (again) NEB/ removed from makedeps.sh plotrho: added possibility to have contour lines of various type A few undefined variables defined (again) |
09:31 | sbraccia |
Gamma/Makefile
1.37 Gamma/add_vuspsi.f90 1.5 Gamma/allocate_wfc.f90 1.10 Gamma/c_bands.f90 1.12 Gamma/fake.f90 1.6 Gamma/force_us.f90 1.10 Gamma/h_psi.f90 1.6 Gamma/pw_gemm.f90 1.6 Gamma/pwscf.f90 1.14 Gamma/rbecmod.f90 1.5 Gamma/rdiaghg.f90 1.6 Gamma/regterg.f90 1.11 Gamma/rotate_wfc.f90 1.7 Gamma/s_psi.f90 1.6 Gamma/stres_us.f90 1.9 Gamma/sum_band.f90 1.12 Gamma/vloc_psi.f90 1.8 Gamma/wfcinit.f90 1.13 | Files no longer needed have been removed and the Makefile updated. In the Gamma directory are now present only those files needed for a phonon calculation at q=0 (phcg.x). C.S. |
2003-12-29 | |||
11:39 | degironc |
PW/kpoint_grid.f90
1.4 | 29 Dec 2003 kpoint_grid: - Bug fixed. Array wk(:) was temporarily used beyond its range and in some cases, with very large number of k-points, the code dumped or gave totaly wrong numbers. - Symmetry k-point reduction algorithm exploits now the knowledge of the ordering of points in the list. It is much faster, in particular for large grids (as those needed for el-ph interaction for instance). |
2003-12-18 | |||
13:39 | sbraccia |
Modules/bfgs_module.f90
1.11 PW/input.f90 1.44 | Minor bugs in BFGS structural relaxation fixed. C.S. |
2003-12-17 | |||
17:15 | sbraccia |
Modules/basic_algebra_routines.f90
1.4 | Cleanup of this module. C.S. |
15:38 | dalcorso |
PW/set_rhoc.f90
1.8 | Updated the call to v_xc. If uncommented the calculation of etxcc is now working again. |
15:21 | sbraccia |
Makefile
1.41 | NEB files removed. Now they are contained in PW. C.S. |
15:12 | sbraccia |
include/machine.h
1.15 | Sorry, erroneous commit. C.S. |
15:07 | sbraccia |
include/machine.h
1.14 | [no log message] |
2003-12-16 | |||
15:43 | sbraccia |
PW/input.f90
1.43 PW/startup.f90 1.20 | The trick suggested by Francesco Antoniella ( input from file ) is now coded in iosys (input.f90). C.S. |
08:31 | giannozz |
PW/bp_c_phase.f90
1.14 PW/bp_strings.f90 1.2 PW/startup.f90 1.19 | Berry-phase bugs fixed (Oswaldo)
Added trick by Francesco Antoniella to allow reading from file CVr: ---------------------------------------------------------------------- CVr: ---------------------------------------------------------------------- |
2003-12-11 | |||
11:10 | giannozz |
INSTALL
1.12 Makefile 1.40 README 1.10 D3/bcast_d3_input.f90 1.8 D3/close_open.f90 1.6 D3/d3_readin.f90 1.7 D3/openfild3.f90 1.6 Gamma/cg_setup.f90 1.10 Modules/io_files.f90 1.7 PH/bcast_ph_input.f90 1.6 PH/openfilq.f90 1.10 PP/dos.f90 1.11 PW/punch.f90 1.13 PW/read_file.f90 1.10 | Documentation updated to reflect merge of Gamma and k-point versions variable filpun removed everywhere |
2003-12-10 | |||
16:42 | sbraccia |
D3/Makefile
1.33 PP/Makefile 1.37 PWCOND/Makefile 1.6 | D3, PP, PWCOND Makefiles adapted to the new PW routines. C.S. |
16:26 | sbraccia |
PH/Makefile
1.31 | PH and D3 adapted to the new PW routines. C.S. |
16:13 | sbraccia |
Gamma/Makefile
1.36 Gamma/pwscf.f90 1.13 | Gamma adapted to the new PW routines. C.S. |
15:11 | sbraccia |
PW/Makefile
1.31 | Makefile for unified pw. C.S. |
14:57 | sbraccia |
Modules/input_parameters.f90
1.14 PW/add_vuspsi.f90 1.3 PW/allocate_wfc.f90 1.8 PW/c_bands.f90 1.15 PW/close_files.f90 1.1 PW/electrons.f90 1.22 PW/force_us.f90 1.8 PW/formats.f90 1.1 PW/h_psi.f90 1.8 PW/init_run.f90 1.10 PW/input.f90 1.42 PW/io_routines.f90 1.1 PW/minimization_routines.f90 1.1 PW/move_ions.f90 1.6 PW/neb_routines.f90 1.1 PW/neb_variables.f90 1.1 PW/openfil.f90 1.9 PW/potinit.f90 1.12 PW/pw_gemm.f90 1.1 PW/pwcom.f90 1.34 PW/pwscf.f90 1.14 PW/rbecmod.f90 1.1 PW/rdiaghg.f90 1.1 PW/regterg.f90 1.1 PW/reset_k_points.f90 1.1 PW/rotate_wfc_gamma.f90 1.1 PW/s_psi.f90 1.6 PW/setup.f90 1.18 PW/startup.f90 1.18 PW/stop_pw.f90 1.11 PW/stres_us.f90 1.7 PW/sum_band.f90 1.11 PW/supercell.f90 1.1 PW/update_pot.f90 1.11 PW/vloc_psi.f90 1.1 PW/wfcinit.f90 1.12 | PW, Gamma and NEB are now unified. C.S. |
13:53 | sbraccia |
clib/c_mkdir.c
1.6 | Againg a bug in c_mkdir (a string terminator was missing). This should be the final fix. C.S. |
08:16 | tag pw-1-3-1 added | ||
2003-12-09 | |||
08:16 | sbraccia |
Modules/read_cards.f90
1.10 PW/pwcom.f90 1.33 | Yet another bug in CI_scheme = 'manual' (neb code). Cleanup. C.S. |
2003-12-06 | |||
10:32 | sbraccia |
Modules/bfgs_module.f90
1.10 Modules/input_parameters.f90 1.13 Modules/read_cards.f90 1.9 clib/c_mkdir.c 1.5 | Several bugs fixed in neb (CI_scheme = 'manual') and in the way c_mkdir was called. Cleanup of bfgs_module. C.S. |
2003-12-04 | |||
13:39 | sbraccia |
Modules/bfgs_module.f90
1.9 | Cleanup. Source code documentation improved. C.S. |
11:41 | giannozz |
PP/chdens.f90
1.19 PW/input.f90 1.41 install/Make.beo_ifc 1.20 install/Make.pc_ifc 1.19 | NEB at gamma (NEB/pwgneb.x) is now available. Problem with starting_magnetization in NEB code fixed Misc documentation updates chdens : fixed XCRYSDENS output (Tone) |
09:51 | sbraccia |
Makefile
1.39 PW/wfcinit.f90 1.11 | NEB at gamma (NEB/pwgneb.x) is now available. C.S. |
2003-12-03 | |||
10:29 | sbraccia |
Modules/input_parameters.f90
1.12 | General cleanup of pwneb code. Some unused features removed. C.S. |
2003-12-02 | |||
16:54 | sbraccia |
PW/ions.f90
1.4 | Fixed a bug in parallel execution of a bfgs relaxation. Now pwneb.x executes example3 correctly also in parallel. Removed a call to check() (in ions.f90) since it is no longer needed. C.S. |
15:46 | ballabio |
Makefile
1.38 configure.ac 1.5 configure.new 1.6 CPV/Makefile 1.17 D3/Makefile 1.32 install/configure.ac 1.5 Gamma/Makefile 1.35 Modules/Makefile 1.22 PH/Makefile 1.30 PP/Makefile 1.36 PW/Makefile 1.30 PWCOND/Makefile 1.5 clib/Makefile 1.6 flib/Makefile 1.16 install/Makefile 1.3 pwtools/Makefile 1.21 upftools/Makefile 1.6 | Cleanup [Gerardo] |
14:28 | giannozz |
Modules/read_namelists.f90
1.11 PW/input.f90 1.40 | spin-polarized calculations: at least one value for starting_magnetization must be explicitly set in input (fixed previously introduced bug). |
14:22 | sbraccia |
Modules/basic_algebra_routines.f90
1.3 Modules/bfgs_module.f90 1.8 | Fixed a problem that prevents from compiling on sp4. C.S. |
2003-12-01 | |||
10:39 | sbraccia |
Modules/basic_algebra_routines.f90
1.2 Modules/bfgs_module.f90 1.7 Modules/io_files.f90 1.6 | Several bugs in the new BFGS implementation have been fixed. A linear scaling BFGS minimization algorithm has been implemented too. The two test cases of example3 are optimized with a performance comparable to the old BFGS, but in other systems where old BFGS fails the new implementation has given good results. On the side of linear scaling algorithm much has still to be done. C.S. |
2003-11-28 | |||
17:41 | sbraccia |
Modules/basic_algebra_routines.f90
1.1 Modules/bfgs_module.f90 1.6 | Cleanup of the bfgs_module. The module basic_algebra_routines has been separated from bfgs stuff. The new implementation of bfgs now seems to work reasonably good. It can be tested using the pwneb.x program with exactly the same input file needed by pw.x for a bfgs relaxation. pw.x still uses the old bfgs implementation (useful for comparison). C.S. |
2003-11-27 | |||
15:31 | sbraccia |
Modules/bfgs_module.f90
1.5 | The inverse BFGS hessian is saved (prefix.hess) when convergence is achieved. It could be useful to have a very rough estimate of the force constants. C.S. |
2003-11-26 | |||
17:22 | sbraccia |
Modules/bfgs_module.f90
1.4 | Again several bugs have been fixed. Note that the new bfgs scheme can start with a large conv_thr (~1.D-4,1.D-5), provided the upscale variable is setted in order to have a final conv_thr strict enough (~1.D-8). This is due to the fact that no line search is needed (the place where high accuracy in the forces is needed). C.S. |
09:44 | sbraccia |
Modules/bfgs_module.f90
1.3 | Other bugs fixed. Performance is slightly better than yesterday. C.S. |
2003-11-25 | |||
18:19 | sbraccia |
Modules/bfgs_module.f90
1.2 | Several bugs fixed. Nevertheless performance is still poor. C.S. |
2003-11-24 | |||
15:35 | sbraccia |
Modules/Makefile
1.21 Modules/bfgs_module.f90 1.1 | A module containing a new implementation of the BFGS minimization scheme has been added in Module. (see references in the code) At present it is used in the pwneb code only (see routine NEB/move_ions). C.S. |
15:24 | sbraccia |
Modules/input_parameters.f90
1.11 Modules/read_cards.f90 1.8 | CI_scheme = 'manual' implemented (an option for neb calculations). C.S. |
2003-11-21 | |||
17:23 | sbraccia |
PW/bfgs.f90
1.13 | Some unused variables removed. The local variable root has been substituted with ionode_id. C.S. |
16:39 | ballabio |
makedeps.sh
1.3 install/makedeps.sh 1.3 install/shdep 1.8 | cleanup [Gerardo] |
16:09 | ballabio |
Makefile
1.37 | small cleanup [Gerardo] |
15:20 | giannozz |
Modules/input_parameters.f90
1.10 Modules/read_cards.f90 1.7 Modules/read_namelists.f90 1.10 PW/interpolate.f90 1.5 PW/qvan2.f90 1.5 | Fixed bug if Gamma+doublegrid Misc cleanup (tabulators), doc. update |
14:37 | ballabio |
Makefile
1.36 | added missing files to "make tar" [Gerardo] |
14:03 | profeta |
flib/lapack.f
1.8 | add subroutines zrot, zgetrf, zgetrs, zgetf2, zlaswp to fix dependancies M.P. |
11:49 | ballabio |
Makefile
1.35 | fixed "make veryclean" |
11:46 | ballabio |
pwtools/Makefile
1.20 | [no log message] |
11:43 | ballabio |
Modules/Makefile
1.20 | fixed NEB compilation problems [Gerardo] |
11:27 | ballabio |
CPV/cprsub.f90
1.19 | fixed problem with ifc compiler [Gerardo] |
11:24 | ballabio |
CPV/cplib.f90
1.35 | fixed problems with ifc compiler |
10:50 | ballabio |
configure.ac
1.4 install/configure.ac 1.4 configure.new 1.5 | fixed problem with xlf90/xlf77 on AIX [Gerardo] |
10:44 | ballabio |
Makefile
1.34 | added "all_" target for compiling really everything, useful for testing [Gerardo] |
10:39 | ballabio |
configure.ac
1.3 configure.new 1.4 install/configure.ac 1.3 | use *xlf90* instead of *xlf* on AIX [Gerardo] |
10:04 | sbraccia |
Modules/miscellany.f90
1.1 | Module miscellany moved from NEB to Modules. C.S. |
09:53 | ballabio |
moduledep.sh
1.3 install/moduledep.sh 1.3 | fixed problem with uppercase module names [Gerardo] |
2003-11-20 | |||
17:36 | ballabio |
Makefile
1.33 | [no log message] |
17:05 | ballabio |
Makefile
1.32 | NEB/make.dep no longer needed [Gerardo] |
17:00 | ballabio |
makedeps.sh
1.2 install/makedeps.sh 1.2 install/shdep 1.7 | generate dependencies automatically for NEB directory [Gerardo] |
16:55 | ballabio |
Makefile
1.31 |
fixed bug in "make tar" [Gerardo] CVS---------------------------------------------------------------------- |
16:20 | sbraccia |
Makefile
1.30 | Reference to Makefile.neb removed. C.S. |
13:28 | ballabio |
Makefile
1.29 | [no log message] |
2003-11-19 | |||
17:10 | ballabio |
Makefile
1.28 configure.ac 1.2 configure.new 1.3 make.sys.in 1.2 install/configure.ac 1.2 install/make.sys.in 1.2 | misc improvements in Makefile and configure.new [Gerardo] |
17:08 | ballabio |
clib/c_mkdir.c
1.4 | Removed unneeded #ifdef: including <time.h> is going to work everywhere |
13:08 | moscac |
PW/delta_e.f90
1.5 | [no log message] |
2003-11-18 | |||
18:33 | sbraccia |
PW/qvan2.f90
1.4 | An IF statement (line 119) that causes an array ot of bound exception on alpha compiler has been modified. C.S. |
12:20 | sbraccia |
Makefile
1.27 | A link was not created in bin/ for pwneb.x Fixed. C.S. |
10:04 | sbraccia |
Makefile
1.26 | Added support for neb. C.S. |
2003-11-17 | |||
11:52 | sbraccia |
Modules/input_parameters.f90
1.9 Modules/read_cards.f90 1.6 Modules/read_namelists.f90 1.9 | Added support for neb code. C.S. |
09:31 | sbraccia |
Modules/io_files.f90
1.5 | Added another unit needed by neb (and eventually by other codes) to terminate a simulation creating an empty file "EXIT" in the working directory. C.S. |
09:25 | sbraccia |
PW/mix_rho.f90
1.17 | df_ns and dv_ns types changed from complex to real. C.S. |
2003-11-14 | |||
14:03 | giannozz |
PW/memory.f90
1.10 configure.new 1.2 | Cleanup |
14:02 | giannozz |
clib/c_mkdir.c
1.3 | Workaround for icc incompatibility |
14:01 | giannozz |
CPV/modules.f90
1.16 | Workaround for ifc 7.1 internal compiler error |
2003-11-13 | |||
18:11 | ballabio |
INSTALL
1.11 | updated INSTALL to describe the new installation procedure [Gerardo] |
14:18 | ballabio |
Makefile
1.25 | remove config.log, config.status when "make veryclean" [Gerardo] |
13:35 | ballabio |
Makefile
1.24 config.guess 1.1 config.sub 1.1 configure.ac 1.1 configure.new 1.1 install-sh 1.1 make.rules.in 1.1 make.sys.in 1.1 install/config.guess 1.1 install/config.sub 1.1 install/configure.ac 1.1 install/install-sh 1.1 install/make.sys.in 1.1 | added autoconf-based configure (file "configure.new") and related files [Gerardo] |
11:40 | ballabio |
Makefile
1.23 | modified "make tar" so that CVS directories are left out [Gerardo] |
09:21 | ballabio |
moduledep.sh
1.2 install/moduledep.sh 1.2 | moduledep.sh: remove temporary files [Gerardo] |
2003-11-12 | |||
18:46 | ballabio |
makedeps.sh
1.1 moduledep.sh 1.1 install/makedeps.sh 1.1 install/moduledep.sh 1.1 | added shell scripts makedeps.sh, moduledep.sh to replace shdep, moduledep.x placed them in main directory because when I'm finished with autoconf-based configure, there'll be no need for an install directory any more [Gerardo] |
18:10 | ballabio |
configure
1.23 install/configure 1.23 | uncomment a few lines I had commented, didn't mean to commit that [Gerardo] |
17:54 | ballabio |
configure
1.22 flib/Makefile 1.15 install/Rules.cpp 1.2 install/configure 1.22 | fixed a typo in emptystates.f90, I wonder how could it compile at all [Gerardo] |
15:03 | sbraccia |
Modules/io_files.f90
1.4 | Units and files needed by neb has been added. C.S. |
14:18 | giannozz |
PH/addusldos.f90
1.6 PH/drhodvus.f90 1.5 PH/dvqpsi_us.f90 1.7 PH/dvqpsi_us_only.f90 1.3 PH/solve_e.f90 1.14 PH/syme.f90 1.3 install/shdep 1.6 | some pointers converted to allocatable (Michele) new script to find dependencies |
2003-11-10 | |||
08:30 | giannozz |
Gamma/sum_band.f90
1.11 PP/bands.f90 1.10 PP/projwfc.f90 1.10 PW/electrons.f90 1.21 PW/stop_pw.f90 1.10 | Compilation problems (residual "units" modules) fixed Documentation and ChangeLog updated |
2003-11-09 | |||
18:37 | cavazzon |
Modules/io_files.f90
1.3 | default values for file units |
18:30 | cavazzon |
D3/bcast_d3_input.f90
1.7 D3/close_open.f90 1.5 D3/d0rhod2v.f90 1.7 D3/d3vrho.f90 1.6 D3/dpsidvdpsi.f90 1.4 D3/dqrhod2v.f90 1.6 D3/gen_dpdvp.f90 1.6 D3/openfild3.f90 1.5 D3/solve_linter_d3.f90 1.7 D3/stop_d3.f90 1.5 D3/write_igk.f90 1.3 Gamma/c_bands.f90 1.11 Gamma/cg_setup.f90 1.9 Gamma/force_us.f90 1.9 Gamma/raman.f90 1.12 Gamma/wfcinit.f90 1.12 Modules/io_files.f90 1.2 PH/add_zstar_ue.f90 1.8 PH/add_zstar_ue_us.f90 1.4 PH/compute_becalp.f90 1.4 PH/compute_drhous.f90 1.8 PH/dielec.f90 1.7 PH/drhodv.f90 1.6 PH/dynmat_us.f90 1.8 PH/elphon.f90 1.9 PH/localdos.f90 1.8 PH/openfilq.f90 1.9 PH/phq_init.f90 1.13 PH/solve_e.f90 1.13 PH/solve_linter.f90 1.14 PH/stop_ph.f90 1.8 PH/zstar_eu.f90 1.12 PH/zstar_eu_us.f90 1.4 PP/average.f90 1.14 PP/elf.f90 1.7 PP/local_dos.f90 1.10 PP/plan_avg.f90 1.7 PP/pw2wan.f90 1.12 PP/stm.f90 1.11 PW/bp_c_phase.f90 1.13 PW/c_bands.f90 1.14 PW/electrons.f90 1.20 PW/force_hub.f90 1.8 PW/force_us.f90 1.7 PW/hinit0.f90 1.3 PW/input.f90 1.39 PW/openfil.f90 1.8 PW/ortho.f90 1.6 PW/orthoatwfc.f90 1.6 PW/potinit.f90 1.11 PW/punch.f90 1.12 PW/pwcom.f90 1.32 PW/read_conf_from_file.f90 1.6 PW/remove_atomic_rho.f90 1.6 PW/restart.f90 1.18 PW/restart_from_file.f90 1.6 PW/restart_in_electrons.f90 1.7 PW/restart_in_ions.f90 1.7 PW/save_in_cbands.f90 1.3 PW/save_in_electrons.f90 1.3 PW/save_in_ions.f90 1.3 PW/setlocal.f90 1.8 PW/stres_hub.f90 1.10 PW/stres_knl.f90 1.6 PW/sum_band.f90 1.10 PW/update_pot.f90 1.10 PW/wfcinit.f90 1.10 PW/write_config_to_file.f90 1.4 PWCOND/condcom.f90 1.3 PWCOND/summary_band.f90 1.3 pwtools/kpoints.f 1.2 | - bug (alpha compiler) reported by Sergey has been fixed
- module filnam in pwcom moved to io_files module
- module units in pwcom moved to io_file From now on, all file names and their unit and attributes (i.e. reclen) should be defined in Modules/io_files.f90 |
10:42 | cavazzon |
CPV/cplib.f90
1.34 CPV/cpr.f90 1.21 CPV/cprsub.f90 1.18 CPV/errore.f90 1.2 CPV/input.f90 1.21 CPV/macdep.f90 1.9 CPV/modules.f90 1.15 CPV/para.f90 1.18 CPV/restart.f90 1.15 CPV/which_dft.f90 1.3 CPV/wrapper.f90 1.3 D3/Makefile 1.31 D3/d0rhod2v.f90 1.6 D3/d3vrho.f90 1.5 D3/dqrhod2v.f90 1.5 D3/gen_dpdvp.f90 1.5 D3/incdrhoscf2.f90 1.6 D3/solve_linter_d3.f90 1.6 Gamma/Makefile 1.34 Gamma/a_h.f90 1.7 Gamma/allocate_wfc.f90 1.9 Gamma/c_bands.f90 1.10 Gamma/cg_setup.f90 1.8 Gamma/dvpsi_e.f90 1.8 Gamma/dvpsi_kb.f90 1.8 Gamma/dynmatcc.f90 1.7 Gamma/force_us.f90 1.8 Gamma/rhod2vkb.f90 1.8 Gamma/solve_e.f90 1.10 Gamma/solve_ph.f90 1.10 Gamma/stres_us.f90 1.8 Gamma/sum_band.f90 1.10 Gamma/vloc_psi.f90 1.7 Gamma/wfcinit.f90 1.11 Modules/Makefile 1.19 Modules/recvec.f90 1.6 Modules/wavefunctions.f90 1.1 PH/Makefile 1.29 PH/add_dkmds.f90 1.3 PH/add_zstar_ue.f90 1.7 PH/add_zstar_ue_us.f90 1.3 PH/addusddens.f90 1.6 PH/addusldos.f90 1.5 PH/allocate_phq.f90 1.8 PH/compute_drhous.f90 1.7 PH/dvkb3.f90 1.2 PH/dvpsi_e.f90 1.12 PH/dvqpsi_us.f90 1.6 PH/dynmat_us.f90 1.7 PH/ef_shift.f90 1.6 PH/elphon.f90 1.8 PH/h_psiq.f90 1.4 PH/incdrhoscf.f90 1.6 PH/localdos.f90 1.7 PH/phq_init.f90 1.12 PH/psidspsi.f90 1.3 PH/solve_e.f90 1.12 PH/solve_linter.f90 1.13 PH/zstar_eu.f90 1.11 PH/zstar_eu_us.f90 1.3 PP/Makefile 1.35 PP/average.f90 1.13 PP/bands.f90 1.9 PP/chdens.f90 1.18 PP/elf.f90 1.6 PP/local_dos.f90 1.9 PP/local_dos1d.f90 1.5 PP/plan_avg.f90 1.6 PP/projwfc.f90 1.9 PP/pw2wan.f90 1.11 PP/stm.f90 1.10 PW/Makefile 1.29 PW/addusdens.f90 1.7 PW/allocate_fft.f90 1.8 PW/allocate_wfc.f90 1.7 PW/atomic_rho.f90 1.8 PW/bp_c_phase.f90 1.12 PW/c_bands.f90 1.13 PW/clean_pw.f90 1.7 PW/dndepsilon.f90 1.9 PW/dndtau.f90 1.10 PW/dprojdepsilon.f90 1.7 PW/dprojdtau.f90 1.6 PW/electrons.f90 1.19 PW/force_cc.f90 1.5 PW/force_corr.f90 1.6 PW/force_us.f90 1.6 PW/h_psi.f90 1.7 PW/mix_rho.f90 1.16 PW/new_ns.f90 1.12 PW/newd.f90 1.9 PW/ortho.f90 1.5 PW/punch.f90 1.11 PW/restart.f90 1.17 PW/restart_in_electrons.f90 1.6 PW/restart_in_ions.f90 1.6 PW/stres_cc.f90 1.5 PW/stres_har.f90 1.5 PW/stres_knl.f90 1.5 PW/stres_loc.f90 1.7 PW/stres_us.f90 1.6 PW/sum_band.f90 1.9 PW/update_pot.f90 1.9 PW/wavefunctions.f90 1.3 PW/wfcinit.f90 1.9 PWCOND/Makefile 1.4 flib/lapack.f 1.7 flib/lapack_ibm.f 1.4 flib/ngnr_set.f90 1.2 pseudo/Cu.pz-d-rrkjus.UPF 1.2 | - unit 6 replaced by stdout in CPV - ^M removed from pseudo files - wavefunctions arrais moved to module wavefunctions_module, common to all codes this is required to reduce duplicated subroutine - new lapack subroutine, called from PWCOND, added to lib/lapack.f lib/lapack_ibm.f |
2003-11-07 | |||
15:08 | giannozz |
install/Make.beo_ifc
1.19 install/Make.pc_ifc 1.18 | Doc updated, example 5 and some Make.* files corrected |
2003-11-06 | |||
17:43 | cavazzon |
PP/pw2wan.f90
1.10 | bug fix in atomic coordinate conversion |
16:39 | moscac |
PW/addusforce.f90
1.6 | file addusforce of noncolin unified with the one in collinear version. |
15:35 | cavazzon |
PW/input.f90
1.38 PW/pwcom.f90 1.31 | ibm xlf bug workaround related to the "use only" sintax construct carlo |
13:06 | sbraccia |
D3/d0rhod2v.f90
1.5 D3/d3_setup.f90 1.5 D3/d3_summary.f90 1.4 D3/d3ionq.f90 1.4 D3/d3toten.f90 1.10 D3/gen_dwfc.f90 1.4 D3/incdrhoscf2.f90 1.5 D3/print_clock_d3.f90 1.4 D3/set_efsh.f90 1.4 D3/set_sym_irr.f90 1.5 D3/solve_linter_d3.f90 1.5 | Unit stdout (set in Modules/io_global.f90) is used to write on standard output instead of 6 or *. C.S. |
09:41 | sbraccia |
PP/average.f90
1.12 PP/chdens.f90 1.17 PP/dos.f90 1.10 PP/plot_io.f90 1.6 PP/plotband.f90 1.7 PP/plotrho.f90 1.9 PP/projwfc.f90 1.8 PP/punch_plot.f90 1.11 PP/pw2wan.f90 1.9 PP/stm.f90 1.9 PP/voronoy.f90 1.8 PP/work_function.f90 1.7 | Unit stdout (set in Modules/io_global.f90) is used to write on standard output instead of 6 or *. C.S. |
2003-11-05 | |||
19:01 | sbraccia |
PH/addusddens.f90
1.5 PH/cgsolve_all.f90 1.4 PH/compute_alphasum.f90 1.4 PH/compute_becsum.f90 1.4 PH/compute_qdipol.f90 1.5 PH/compute_weight.f90 1.4 PH/d2ionq.f90 1.4 PH/dielec.f90 1.6 PH/drhodv.f90 1.5 PH/drhodvus.f90 1.4 PH/dvanqq.f90 1.6 PH/dvpsi_e.f90 1.11 PH/dyndia.f90 1.3 PH/dynmat_us.f90 1.6 PH/dynmatrix.f90 1.8 PH/ef_shift.f90 1.5 PH/incdrhoscf.f90 1.5 PH/io_pattern.f90 1.6 PH/localdos.f90 1.6 PH/phonon.f90 1.12 PH/phq_init.f90 1.11 PH/phq_recover.f90 1.4 PH/phq_setup.f90 1.9 PH/phq_summary.f90 1.4 PH/phqscf.f90 1.5 PH/print_clock_ph.f90 1.5 PH/punch_plot_e.f90 1.8 PH/punch_plot_ph.f90 1.6 PH/set_irr.f90 1.6 PH/set_irr_mode.f90 1.6 PH/solve_e.f90 1.11 PH/solve_linter.f90 1.12 PH/star_q.f90 1.5 PH/sym_and_write_zue.f90 1.4 PH/tra_write_matrix.f90 1.3 PH/write_epsilon_and_zeu.f90 1.3 PH/write_matrix.f90 1.3 PH/zstar_eu.f90 1.10 | Unit stdout (set in Modules/io_global.f90) is used to write on standard output instead of 6 or *. C.S. |
17:52 | sbraccia |
PW/noncol.f90
1.3 | error in the module name fixed |
17:31 | sbraccia |
PW/noncol.f90
1.2 | input modified because of a bug in mpixlf_r compiler on ibm machines |
17:22 | moscac |
PW/input.f90
1.37 | input modified because of a bug in mpixlf_r compiler on ibm machines |
16:32 | sbraccia |
clib/c_mkdir.c
1.2 clib/cp.h 1.13 | c_mkdir.c modified to be "underscore independent" C.S. |
15:56 | sbraccia |
clib/Makefile
1.5 clib/c_mkdir.c 1.1 | Added a wrapper to the libc function mkdir() (clib/c_mkdir.c) C.S. |
11:35 | sbraccia |
Modules/constants.f90
1.8 | Added eps16 (1.0D-16) and eps32 (1.0D-32). C.S. |
2003-11-04 | |||
13:05 | sbraccia |
PW/error.f90
1.6 | Error messages are written on unit = *. C.S. |
11:30 | sbraccia |
PWCOND/init_cond.f90
1.2 PWCOND/init_gper.f90 1.2 PWCOND/jbloch.f90 1.2 PWCOND/kbloch.f90 1.2 PWCOND/local.f90 1.2 PWCOND/summary_band.f90 1.2 PWCOND/transmit.f90 1.2 | Unit stdout (set in Modules/io_global.f90) is used to write on standard output instead of 6 or *. C.S. |
10:53 | sbraccia |
Gamma/allocate_wfc.f90
1.8 Gamma/c_bands.f90 1.9 Gamma/cg_summary.f90 1.3 Gamma/cgsolve.f90 1.7 Gamma/d2ion.f90 1.7 Gamma/dyndiar.f90 1.6 Gamma/raman.f90 1.11 Gamma/regterg.f90 1.10 Gamma/solve_e.f90 1.9 Gamma/solve_ph.f90 1.9 Gamma/stres_us.f90 1.7 Gamma/sum_band.f90 1.9 Gamma/wfcinit.f90 1.10 | Unit stdout (set in Modules/io_global.f90) is used to write on standard output instead of 6 or *. C.S. |
10:48 | sbraccia |
PW/add_efield.f90
1.4 PW/addusforce.f90 1.5 PW/allocate_fft.f90 1.7 PW/allocate_wfc.f90 1.6 PW/atomic_rho.f90 1.7 PW/bfgs.f90 1.12 PW/bp_c_phase.f90 1.11 PW/bp_calc_btq.f90 1.2 PW/bp_qvan3.f90 1.2 PW/c_bands.f90 1.12 PW/c_gemm.f90 1.4 PW/ccgdiagg.f90 1.5 PW/cdiisg.f90 1.9 PW/cegterg.f90 1.10 PW/cft_3.f90 1.18 PW/cft_t3e.f90 1.6 PW/check.f90 1.5 PW/compute_dip.f90 1.3 PW/data_structure.f90 1.13 PW/davcio.f90 1.4 PW/dprojdepsilon.f90 1.6 PW/dynamics.f90 1.10 PW/efermig.f90 1.6 PW/efermit.f90 1.6 PW/electrons.f90 1.18 PW/error.f90 1.5 PW/ewald.f90 1.4 PW/forces.f90 1.8 PW/gen_at_dj.f90 1.4 PW/gen_at_dy.f90 1.4 PW/gen_us_dy.f90 1.4 PW/ggen.f90 1.9 PW/init_run.f90 1.9 PW/init_us_1.f90 1.4 PW/input.f90 1.36 PW/linmin.f90 1.4 PW/mix_rho.f90 1.15 PW/move_ions.f90 1.5 PW/new_ns.f90 1.11 PW/newd.f90 1.8 PW/openfil.f90 1.7 PW/orthoatwfc.f90 1.5 PW/output_tau.f90 1.4 PW/potinit.f90 1.10 PW/print_clock_pw.f90 1.9 PW/punch.f90 1.10 PW/read_conf_from_file.f90 1.5 PW/readvan.f90 1.5 PW/remove_atomic_rho.f90 1.5 PW/restart.f90 1.16 PW/restart_from_file.f90 1.5 PW/restart_in_electrons.f90 1.5 PW/restart_in_ions.f90 1.5 PW/rho2zeta.f90 1.4 PW/s_gemm.f90 1.4 PW/scala_cdiag.f90 1.5 PW/scala_cdiaghg.f90 1.6 PW/scale_h.f90 1.3 PW/set_fft_dim.f90 1.7 PW/set_rhoc.f90 1.7 PW/setup.f90 1.17 PW/sgam_at.f90 1.6 PW/show_memory.f90 1.3 PW/startup.f90 1.17 PW/stop_pw.f90 1.9 PW/stres_hub.f90 1.9 PW/stres_loc.f90 1.6 PW/stres_us.f90 1.5 PW/stress.f90 1.3 PW/sum_band.f90 1.8 PW/summary.f90 1.9 PW/update_pot.f90 1.8 PW/v_of_rho.f90 1.10 PW/vcsmd.f90 1.13 PW/vcsubs.f90 1.5 PW/wfcinit.f90 1.8 PW/which_dft.f90 1.5 PW/write_ns.f90 1.7 | Unit stdout (set in Modules/io_global.f90) is used to write on standard output instead of 6 or *. C.S. |
10:26 | sbraccia |
Modules/berry_phase.f90
1.2 Modules/clocks.f90 1.6 Modules/descriptors.f90 1.2 Modules/energies.f90 1.2 Modules/fft_scalar.f90 1.22 Modules/fft_types.f90 1.7 Modules/io_base.f90 1.14 Modules/kind.f90 1.3 Modules/mp.f90 1.8 Modules/mp_buffers.f90 1.3 Modules/mp_wave.f90 1.6 Modules/parser.f90 1.3 Modules/ptoolkit.f90 1.3 Modules/read_cards.f90 1.5 Modules/readpseudo.f90 1.6 Modules/stick_base.f90 1.9 | Unit stdout (set in io_global.f90) is used to write on standard output instead of 6 or *. C.S. |
09:32 | sbraccia |
Modules/version.f90
1.3 | Version number updated to 1.3.1 C.S. |
2003-11-03 | |||
18:13 | sbraccia |
Modules/io_global.f90
1.4 PW/pwcom.f90 1.30 | iunsdtout removed by PW/pwcom.f90. The unit for standar output (stdout) is contained in Modules/io_global.f90. C.S. |
16:00 | sbraccia |
PW/pwcom.f90
1.29 | Two units have been added (iunstdout and iunneb) to rationalize the output. iunstdout will substitute 6 everywhere. C.S. |
2003-10-30 | |||
13:58 | moscac |
Modules/input_parameters.f90
1.8 Modules/read_namelists.f90 1.8 | non collinear variables put into Modules |
13:56 | moscac |
PW/Makefile
1.28 PW/input.f90 1.35 | non collinear input variables put into input.f90 |
13:40 | moscac |
PW/noncol.f90
1.1 | [no log message] |
18:53 | tag pwsafe added | ||
2003-10-29 | |||
18:53 | giannozz |
D3/d3toten.f90
1.9 Gamma/Makefile 1.33 Gamma/addusdens.f90 1.7 Gamma/allocate_fft.f90 1.9 Gamma/atomic_rho.f90 1.9 Gamma/fake.f90 1.5 Gamma/gradcorr.f90 1.9 Gamma/interpolate.f90 1.7 Gamma/mix_rho.f90 1.10 Gamma/set_rhoc.f90 1.9 Gamma/setlocal.f90 1.7 Gamma/v_of_rho.f90 1.8 PH/phonon.f90 1.11 PP/start_postproc.f90 1.13 PW/addusdens.f90 1.6 PW/allocate_fft.f90 1.6 PW/atomic_rho.f90 1.6 PW/gradcorr.f90 1.5 PW/interpolate.f90 1.4 PW/mix_rho.f90 1.14 PW/set_rhoc.f90 1.6 PW/setlocal.f90 1.7 PW/v_of_rho.f90 1.9 | Several Gamma-specific routines merged into PW/ |
18:01 | giannozz |
Gamma/gradcorr.f90
1.8 | oops...gradient correction corrected |
17:45 | giannozz |
Gamma/addusdens.f90
1.6 Gamma/allocate_fft.f90 1.8 Gamma/atomic_rho.f90 1.8 Gamma/gradcorr.f90 1.7 Gamma/interpolate.f90 1.6 Gamma/mix_rho.f90 1.9 Gamma/pw_dot.f90 1.4 Gamma/pw_gemm.f90 1.5 Gamma/set_rhoc.f90 1.8 Gamma/setlocal.f90 1.6 Gamma/v_of_rho.f90 1.7 PW/gradcorr.f90 1.4 PW/mix_rho.f90 1.13 PW/v_of_rho.f90 1.8 | More Gamma cleanup |
14:05 | giannozz |
Gamma/Makefile
1.32 Gamma/a_h.f90 1.6 Gamma/add_vuspsi.f90 1.4 Gamma/addusdens.f90 1.5 Gamma/allocate_fft.f90 1.7 Gamma/allocate_wfc.f90 1.7 Gamma/atomic_rho.f90 1.7 Gamma/c_bands.f90 1.8 Gamma/dvpsi_e.f90 1.7 Gamma/dvpsi_kb.f90 1.7 Gamma/force_us.f90 1.7 Gamma/gamma.f90 1.5 Gamma/gradcorr.f90 1.6 Gamma/h_h.f90 1.4 Gamma/interpolate.f90 1.5 Gamma/mix_rho.f90 1.8 Gamma/rbecmod.f90 1.4 Gamma/rhod2vkb.f90 1.7 Gamma/set_rhoc.f90 1.7 Gamma/setlocal.f90 1.5 Gamma/solve_e.f90 1.8 Gamma/solve_ph.f90 1.8 Gamma/stres_us.f90 1.6 Gamma/sum_band.f90 1.8 Gamma/v_of_rho.f90 1.6 Gamma/vloc_psi.f90 1.6 Gamma/wfcinit.f90 1.9 PP/bands.f90 1.8 PP/local_dos.f90 1.8 | Gamma code cleanup: becp is allocated when used and then deallocated, obsolete module gamma removed |
13:00 | sbraccia |
PW/setup.f90
1.16 | nbnd = NINT( nelec ) / 2.D0 => nbnd = NINT( nelec / 2.D0 ) C.S. |
11:34 | sbraccia |
PW/setup.f90
1.15 | USE pwcom has been splitted in several USE ..., ONLY : ... C.S. |
10:46 | sbraccia |
PW/pwcom.f90
1.28 | LOGICAL variables lbfgs, lmd, lneb added in MODULE varie. They are intented to replace iswitch, at least when new code is written. C.S. |
10:41 | sbraccia |
Modules/constants.f90
1.7 | eV_to_kelvin PARAMETER added. C.S. |
2003-10-28 | |||
18:15 | giannozz |
TODO
1.29 PW/broadcast.f90 1.4 PW/poolbcast.f90 1.4 PW/poolrecover.f90 1.4 | option -D__LAM was not working in same cases (Michele) |
15:01 | giannozz |
PW/bfgs.f90
1.11 PW/vcsmd.f90 1.12 | Minor compilation problems due to formats |
14:17 | sbraccia |
Modules/fft_types.f90
1.6 | In fft_types deallocation of fft_dlay_descriptor objects is done without checking if they are allocated or not. Fixed. C.S. |
11:46 | giannozz |
PW/data_structure.f90
1.12 | data_structure merge with Gamma-only code completed |
11:23 | giannozz |
PH/dvpsi_e.f90
1.10 | Reminder to everybody: & is needed both at end of line AND at the beginning of continuation line if there is a ' ' or " " spanning two lines |
11:16 | giannozz |
Gamma/Makefile
1.31 Gamma/allocate_fft.f90 1.6 Gamma/data_structure_para.f90 1.9 Gamma/data_structure_scal.f90 1.7 | [no log message] |
10:28 | sbraccia |
PW/allocate_nlpot.f90
1.7 PW/clean_pw.f90 1.6 | In allocate_nlpot arrays ns and nsnew are allocated also when lda_plus_u = .FALSE. (see comment at lines 98-100 ). In clean_pw deallocation of g has been added. C.S. |
08:05 | giannozz |
TODO
1.28 configure 1.21 Gamma/pwscf.f90 1.12 PW/pwscf.f90 1.13 install/configure 1.21 | minor things: "external ::", examples for noncolinear case |
2003-10-24 | |||
15:57 | degironc |
D3/Makefile
1.30 PH/Makefile 1.28 PH/add_dkmds.f90 1.2 PH/add_for_charges.f90 1.2 PH/add_zstar_ue.f90 1.6 PH/add_zstar_ue_us.f90 1.2 PH/addnlcc_zstar_eu_us.f90 1.2 PH/allocate_phq.f90 1.7 PH/compute_qdipol.f90 1.4 PH/dielec.f90 1.5 PH/dvkb3.f90 1.1 PH/dvpsi_e.f90 1.9 PH/dynmatrix.f90 1.7 PH/openfilq.f90 1.8 PH/phcom.f90 1.10 PH/phq_init.f90 1.10 PH/print_clock_ph.f90 1.4 PH/psidspsi.f90 1.2 PH/set_drhoc.f90 1.4 PH/solve_e.f90 1.10 PH/stop_ph.f90 1.7 PH/zstar_eu.f90 1.9 PH/zstar_eu_us.f90 1.2 | speed-up of z* calculation |
2003-10-22 | |||
08:24 | sbraccia |
PW/electrons.f90
1.17 | A bug that I introduced in electrons.f90 (line 145 "==" instead of ">=" ) has been fixed. C.S. |
2003-10-21 | |||
13:37 | sbraccia |
Modules/clocks.f90
1.5 Modules/shmem_include.f90 1.2 Modules/version.f90 1.2 | SAVE attribute added. Now all modules containing global variables should have a SAVE attribute. |
08:56 | giannozz |
PP/projwfc.f90
1.7 | Input documentation (sort of) for projwfc Added template for developers' guide - please read sec.1.1 |
2003-10-17 | |||
12:03 | giannozz |
Gamma/cgcom.f90
1.5 Gamma/gamma.f90 1.4 Gamma/rbecmod.f90 1.3 PH/elph.f90 1.3 PH/phcom.f90 1.9 PW/becmod.f90 1.2 PW/para.f90 1.5 PW/pwcom.f90 1.27 PW/wavefunctions.f90 1.2 PWCOND/condcom.f90 1.2 | Added SAVE to all modules |
2003-10-16 | |||
17:41 | giannozz |
Modules/clocks.f90
1.4 PW/electrons.f90 1.16 PW/forces.f90 1.7 PW/init_run.f90 1.8 | sp4 compilation glitches |
16:30 | giannozz |
TODO
1.27 Gamma/pwscf.f90 1.11 Modules/clocks.f90 1.3 PW/bfgs.f90 1.10 PW/clean_pw.f90 1.5 PW/electrons.f90 1.15 PW/forces.f90 1.6 PW/init_run.f90 1.7 PW/input.f90 1.34 PW/pwcom.f90 1.26 PW/pwscf.f90 1.12 pseudo/Fe.pz-nd-rrkjus.UPF 1.1 | bfgs modified to work with arbitrary components of the atomic positions kept fixed (Carlo Sbraccia) "Total force" now prints a more sensible quantity: \sqrt(\sum_{i,n} f_i(n)^2) instead of \sum_{i,n} |f_i(n)| Cleanup in several routines and in modules. |
14:39 | degironc |
Makefile
1.22 D3/Makefile 1.29 PH/Makefile 1.27 PH/add_dkmds.f90 1.1 PH/add_for_charges.f90 1.1 PH/add_zstar_ue.f90 1.5 PH/add_zstar_ue_us.f90 1.1 PH/addnlcc.f90 1.4 PH/addnlcc_zstar_eu_us.f90 1.1 PH/dvpsi_e.f90 1.8 PH/dynmatrix.f90 1.6 PH/openfilq.f90 1.7 PH/phcom.f90 1.8 PH/phq_init.f90 1.9 PH/phq_readin.f90 1.11 PH/phqscf.f90 1.4 PH/psidspsi.f90 1.1 PH/zstar_eu.f90 1.8 PH/zstar_eu_us.f90 1.1 | 16 Oct 2003 US effective charges now available in the phonon code. Contributed by Gernot Deinzer |
2003-10-15 | |||
14:34 | giannozz |
PWCOND/Makefile
1.3 pwtools/Makefile 1.19 | Makefile tweaking for sp3 with old compiler |
11:43 | degironc |
PW/poolscatter.f90
1.4 | poolscatter needs to distribute k-points related stuff (et and wg) with the
correct "granularity" (kunit), otherwise an erron in the phonon code arise
when used with pools. SdG |
11:40 | giannozz |
configure
1.20 install/configure 1.20 | [no log message] |
11:39 | giannozz |
PW/openfil.f90
1.6 PW/pwcom.f90 1.25 PW/stres_hub.f90 1.8 PW/update_pot.f90 1.7 PH/addusdbec.f90 1.4 PH/compute_drhous.f90 1.6 PH/drho.f90 1.6 PH/phq_init.f90 1.8 PH/phq_setup.f90 1.8 PH/solve_e.f90 1.9 PH/solve_linter.f90 1.11 pwtools/Makefile 1.18 pwtools/matdyn.f90 1.5 | phonon: added comments to remind why dbecsum is summed over processors; various calls to setv removed Second occurrence of wsinit and wsweight removed Unit number cleanup (solves problem with conflicting units) |
2003-10-13 | |||
14:38 | giannozz |
pseudo/CuUS.RRKJ3.UPF
1.3 pseudo/Ni.pbe-nd-rrkjus.UPF 1.1 | [no log message] |
2003-10-08 | |||
15:55 | giannozz |
PP/bands.f90
1.7 PP/plotband.f90 1.6 PP/projwfc.f90 1.6 upftools/cpmd2upf.f90 1.5 | PW/input.f90: lattice parameter a converted to wrong units if input is given as a,b,c,cos(ab),cos(ac),cos(bc) instead of celldm(:) upftools/cpmd2upf.f90: wrong conversion due to Rydberg-Hartree mess Minor cleanup. Band plotting may output data in xmgr-readable format |
2003-10-06 | |||
13:21 | dalcorso |
PW/input.f90
1.33 | Unit conversion was inconsistent with the definition in INPUT_PW. |
07:37 | cavazzon |
PP/bands.f90
1.6 PP/projwfc.f90 1.5 pseudo/Cu.pz-d-rrkjus.UPF 1.1 | pseudopotential for example13 added |
2003-10-03 | |||
17:30 | giannozz |
INSTALL
1.10 PW/openfil.f90 1.5 clib/cp.h 1.12 install/Make.hp 1.3 install/Make.hpMPI 1.1 | changes for HP PA-Risc |
16:47 | giannozz |
PP/bands.f90
1.5 PP/projwfc.f90 1.4 PW/compute_dip.f90 1.2 PW/delta_e.f90 1.4 PW/gather.f90 1.4 PW/move_ions.f90 1.4 PW/print_clock_pw.f90 1.8 PW/pwscf.f90 1.11 PW/read_file.f90 1.9 PW/scatter.f90 1.6 PW/setup.f90 1.14 PW/sgam_at.f90 1.5 PW/symrho.f90 1.3 | misc. cleanup, postprocessing adapted to last changes |
14:01 | cavazzon |
Makefile
1.21 D3/Makefile 1.28 D3/d0rhod2v.f90 1.4 D3/d3_setup.f90 1.4 D3/d3vrho.f90 1.4 D3/dqrhod2v.f90 1.4 D3/gen_dpdvp.f90 1.4 D3/incdrhoscf2.f90 1.4 D3/solve_linter_d3.f90 1.4 Gamma/Makefile 1.30 Gamma/a_h.f90 1.5 Gamma/allocate_fft.f90 1.5 Gamma/allocate_wfc.f90 1.6 Gamma/atomic_rho.f90 1.6 Gamma/c_bands.f90 1.7 Gamma/cg_setup.f90 1.7 Gamma/dvpsi_e.f90 1.6 Gamma/dvpsi_kb.f90 1.6 Gamma/dynmatcc.f90 1.6 Gamma/force_us.f90 1.6 Gamma/rhod2vkb.f90 1.6 Gamma/solve_e.f90 1.7 Gamma/solve_ph.f90 1.7 Gamma/stres_us.f90 1.5 Gamma/sum_band.f90 1.7 Gamma/vloc_psi.f90 1.5 Gamma/wfcinit.f90 1.8 PH/Makefile 1.26 PH/add_zstar_ue.f90 1.4 PH/addusddens.f90 1.4 PH/addusldos.f90 1.4 PH/allocate_phq.f90 1.6 PH/compute_drhous.f90 1.5 PH/dvpsi_e.f90 1.7 PH/dvqpsi_us.f90 1.5 PH/dynmat_us.f90 1.5 PH/ef_shift.f90 1.4 PH/elphon.f90 1.7 PH/h_psiq.f90 1.3 PH/incdrhoscf.f90 1.4 PH/localdos.f90 1.5 PH/phq_init.f90 1.7 PH/phq_setup.f90 1.7 PH/solve_e.f90 1.8 PH/solve_linter.f90 1.10 PH/zstar_eu.f90 1.7 PP/Makefile 1.34 PP/average.f90 1.11 PP/chdens.f90 1.16 PP/elf.f90 1.5 PP/local_dos.f90 1.7 PP/local_dos1d.f90 1.4 PP/plan_avg.f90 1.5 PP/pw2wan.f90 1.8 PP/stm.f90 1.8 PW/Makefile 1.27 PW/addusdens.f90 1.5 PW/allocate_fft.f90 1.5 PW/allocate_wfc.f90 1.5 PW/atomic_rho.f90 1.5 PW/bp_c_phase.f90 1.10 PW/c_bands.f90 1.11 PW/clean_pw.f90 1.4 PW/dndepsilon.f90 1.8 PW/dndtau.f90 1.9 PW/dprojdepsilon.f90 1.5 PW/dprojdtau.f90 1.5 PW/electrons.f90 1.14 PW/force_cc.f90 1.4 PW/force_corr.f90 1.5 PW/force_us.f90 1.5 PW/h_psi.f90 1.6 PW/mix_rho.f90 1.12 PW/new_ns.f90 1.10 PW/newd.f90 1.7 PW/ortho.f90 1.4 PW/punch.f90 1.9 PW/pwcom.f90 1.24 PW/restart.f90 1.15 PW/restart_in_electrons.f90 1.4 PW/restart_in_ions.f90 1.4 PW/stres_cc.f90 1.4 PW/stres_har.f90 1.4 PW/stres_knl.f90 1.4 PW/stres_loc.f90 1.5 PW/stres_us.f90 1.4 PW/sum_band.f90 1.7 PW/update_pot.f90 1.6 PW/wavefunctions.f90 1.1 PW/wfcinit.f90 1.7 PWCOND/Makefile 1.2 install/shdep 1.5 | non collinear spin version of PW,
contributed by Adriano Mosca Conte,
added to the repository.
The non collinear code has required
a new module "wavefunctions" containing
"psic" and "evc", that no longer belong
to pwcom. use: cvs update -d there's a new example (example13), that is not yet complete, I'm waiting for the appropriate pseudopotential from Adriano |
11:17 | giannozz |
PP/Makefile
1.33 PP/average.f90 1.10 PP/avmain.f90 1.3 PP/bands.f90 1.4 PP/chdens.f90 1.15 PP/chmain.f90 1.3 PP/do_postproc.f90 1.12 PP/dos.f90 1.9 PP/plotband.f90 1.5 PP/postproc.f90 1.3 PP/projwave.f90 1.14 PP/projwfc.f90 1.3 PP/punch_band.f90 1.14 PP/pw2wan.f90 1.7 PP/voromain.f90 1.3 PP/voronoy.f90 1.7 | Cleanup of PP routines - band plotting simplified |
2003-10-02 | |||
16:55 | giannozz |
PP/plotband.f90
1.4 | tics missing in band plot |
2003-09-24 | |||
10:03 | dalcorso |
PWCOND/Makefile
1.1 PWCOND/allocate_cond.f90 1.1 PWCOND/allocate_cond_2.f90 1.1 PWCOND/bessj.f90 1.1 PWCOND/cft3sp.f90 1.1 PWCOND/compbs.f90 1.1 PWCOND/compbs_2.f90 1.1 PWCOND/condcom.f90 1.1 PWCOND/condmain.f90 1.1 PWCOND/do_cond.f90 1.1 PWCOND/eigenchnl.f90 1.1 PWCOND/form_zk.f90 1.1 PWCOND/four.f90 1.1 PWCOND/free_mem.f90 1.1 PWCOND/gep.f 1.1 PWCOND/gep_gep.f90 1.1 PWCOND/gep_x.f90 1.1 PWCOND/gramsh.f90 1.1 PWCOND/hev_ab.f90 1.1 PWCOND/init_cond.f90 1.1 PWCOND/init_gper.f90 1.1 PWCOND/integrals.f90 1.1 PWCOND/jbloch.f90 1.1 PWCOND/kbloch.f90 1.1 PWCOND/local.f90 1.1 PWCOND/local_set.f90 1.1 PWCOND/poten.f90 1.1 PWCOND/rotate.f90 1.1 PWCOND/rotproc.f90 1.1 PWCOND/scatter_back.f90 1.1 PWCOND/scatter_forw.f90 1.1 PWCOND/slabcpu.f90 1.1 PWCOND/summary_band.f90 1.1 PWCOND/summary_tran.f90 1.1 PWCOND/transmit.f90 1.1 | Program for complex bands and conductance calculation. |
09:59 | dalcorso |
Makefile
1.20 configure 1.19 install/configure 1.19 install/shdep 1.4 | Modified files for complex band structure and conductance calculation. |
2003-09-23 | |||
14:45 | cavazzon |
D3/Makefile
1.27 D3/bcast_d3_input.f90 1.6 D3/d3_readin.f90 1.6 D3/d3toten.f90 1.8 Gamma/Makefile 1.29 Gamma/cg_readin.f90 1.10 Gamma/cg_setup.f90 1.6 Gamma/pwscf.f90 1.10 Gamma/raman.f90 1.10 Modules/io_base.f90 1.13 PH/Makefile 1.25 PH/bcast_ph_input.f90 1.5 PH/openfilq.f90 1.6 PH/phonon.f90 1.10 PH/phq_readin.f90 1.10 PP/Makefile 1.32 PP/average.f90 1.9 PP/do_postproc.f90 1.11 PP/dos.f90 1.8 PP/projwave.f90 1.13 PP/punch_band.f90 1.13 PP/pw2wan.f90 1.6 PP/voronoy.f90 1.6 PW/Makefile 1.26 PW/bfgs.f90 1.9 PW/diropn.f90 1.8 PW/dndepsilon.f90 1.7 PW/dndtau.f90 1.8 PW/dprojdepsilon.f90 1.4 PW/dynamics.f90 1.9 PW/electrons.f90 1.13 PW/force_hub.f90 1.7 PW/input.f90 1.32 PW/io.f90 1.3 PW/memory.f90 1.9 PW/new_ns.f90 1.9 PW/openfil.f90 1.4 PW/potinit.f90 1.9 PW/punch.f90 1.8 PW/pwscf.f90 1.10 PW/read_conf_from_file.f90 1.4 PW/read_file.f90 1.8 PW/readin.f90 1.8 PW/restart.f90 1.14 PW/saveall.f90 1.8 PW/seqopn.f90 1.6 PW/stop_pw.f90 1.8 PW/stres_hub.f90 1.7 PW/update_pot.f90 1.5 PW/vcsmd.f90 1.11 PW/write_config_to_file.f90 1.3 | different modules containing filenames and directories substituted by common module: Modules/io_files.f90 |
2003-09-22 | |||
17:12 | giannozz |
Modules/fft_scalar.f90
1.21 | [no log message] |
2003-09-19 | |||
18:47 | giannozz |
Modules/stick_base.f90
1.8 | more t3e fixes |
2003-09-17 | |||
21:50 | giannozz |
TODO
1.26 CPV/cpr.f90 1.20 CPV/cprsub.f90 1.17 CPV/fft_cp.f90 1.4 D3/Makefile 1.26 Gamma/Makefile 1.28 Gamma/a_h.f90 1.4 Gamma/cg_setupdgc.f90 1.3 Gamma/cgsolve.f90 1.6 Gamma/d2ion.f90 1.6 Gamma/dgradcorr.f90 1.4 Gamma/dielec.f90 1.6 Gamma/drhodv.f90 1.4 Gamma/dvb_cc.f90 1.3 Gamma/dvpsi_e.f90 1.5 Gamma/dvpsi_kb.f90 1.5 Gamma/dyndiar.f90 1.5 Gamma/dynmatcc.f90 1.5 Gamma/generate_effective_charges.f90 1.4 Gamma/gradcorr.f90 1.5 Gamma/macro.f90 1.4 Gamma/rhod2vkb.f90 1.5 Gamma/solve_e.f90 1.6 Gamma/solve_ph.f90 1.6 PH/Makefile 1.24 PH/setv.f90 1.1 PP/Makefile 1.31 PW/Makefile 1.25 PW/bp_c_phase.f90 1.9 PW/setv.f90 1.4 PW/startup.f90 1.16 pwtools/Makefile 1.17 | many calls to "setv" replaced by f90 assignements |
08:36 | giannozz |
INSTALL
1.9 Modules/fft_scalar.f90 1.20 PW/bp_c_phase.f90 1.8 PW/cft3.f90 1.11 PW/output_tau.f90 1.3 include/machine.h 1.13 install/Make.cygwin 1.2 install/Make.hp 1.2 | Wrong coordinates written if atomic_positions='crystal' Errors in makefiles for cygwin and hp Various compilation problems for t3e, alpha |
11:55 | tag pw-1-3-0 added | ||
2003-09-15 | |||
11:55 | giannozz |
configure
1.18 install/Make.hp 1.1 install/configure 1.18 | makefile for hp pa-risc added |
2003-09-11 | |||
15:35 | cavazzon |
PP/pw2wan.f90
1.5 | interface for wannier code modified for parallel execution |
08:13 | cavazzon |
Gamma/data_structure_para.f90
1.8 | bug fix, dlay_set dimensioning |
2003-09-10 | |||
07:42 | giannozz |
PW/cft_3.f90
1.17 install/Make.sxcross 1.10 | More NEC-SX6 fixes |
2003-09-09 | |||
13:35 | cavazzon |
PP/pw2wan.f90
1.4 | interface for wannier function code |
10:10 | giannozz |
TODO
1.25 PW/potinit.f90 1.8 PW/readin.f90 1.7 | Added consistency check for DFT read from PP files. |
09:51 | dalcorso |
PW/potinit.f90
1.7 | Temporary bug fix with imix>0: In nscf calculation we start from the scf potential, not charge which is rewritten by punch. |
08:52 | giannozz |
CPV/cplib.f90
1.33 CPV/read_pseudo.f90 1.6 | Added consistency check on DFT read from PP files |
2003-09-08 | |||
08:01 | giannozz |
clib/cp.h
1.11 install/Make.sxcross 1.9 | more Nec fixes |
2003-09-05 | |||
13:59 | giannozz |
PW/cft_3.f90
1.16 install/Make.sxcross 1.8 | Fixes for NEC SX6 (Guido) |
2003-09-04 | |||
15:22 | degironc |
pwtools/mv.awk
1.2 | [no log message] |
08:54 | giannozz |
INSTALL
1.8 | [no log message] |
2003-09-02 | |||
14:17 | giannozz |
PW/memory.f90
1.8 | Integer overflow in memory.x fixed (Adriano Mosca Conte) |
12:44 | fabris |
Modules/input_parameters.f90
1.7 Modules/read_namelists.f90 1.7 | [no log message] |
12:43 | fabris |
PW/c_bands.f90
1.10 PW/cdiisg.f90 1.8 PW/input.f90 1.31 PW/pwcom.f90 1.23 PW/summary.f90 1.8 | parallel and more robust version of DIIS diagonalization |
12:16 | dalcorso |
PH/adddvepsi_us.f90
1.4 | Bug fix in the dielectric constant with US-PP. A factor i was not needed. Small differences with previous results. (Found by G. Deinzer). |
09:16 | cavazzon |
CPV/restart.f90
1.14 Modules/input_parameters.f90 1.6 Modules/io_base.f90 1.12 Modules/read_namelists.f90 1.6 PH/openfilq.f90 1.5 PH/phq_readin.f90 1.9 PW/input.f90 1.30 PW/openfil.f90 1.3 PW/restart.f90 1.13 | io_base logic simplified even more, variable wf_collect added to the control namelist. This logical variable will be used in pw to collect wave funcions at the end of a parallel run. |
2003-09-01 | |||
17:06 | giannozz |
TODO
1.24 pwtools/pwi2xsf.sh 1.2 pwtools/pwo2xsf.sh 1.2 | Minor details |
14:01 | dalcorso |
PP/chdens.f90
1.14 | Added output_format=5 to produce output .xsf also when e1,e2,e3 are given in input. (In the old version it was iflag=30) |
11:06 | giannozz |
configure
1.17 install/Make.cygwin 1.1 install/configure 1.17 pwtools/Makefile 1.16 pwtools/pwi2xsf.f 1.1 pwtools/pwi2xsf.sh 1.1 pwtools/pwi2xsf_new.f 1.1 pwtools/pwi2xsflib.f 1.1 pwtools/pwo2xsf.sh 1.1 | Example outputs updated. Manual updated. Added scripts from Tone, Makefile for cygwin. |
2003-08-29 | |||
17:15 | giannozz |
Makefile
1.19 README.cvs 1.1 TODO 1.23 CPV/input.f90 1.20 CPV/para.f90 1.17 D3/bcast_d3_input.f90 1.5 D3/d3_readin.f90 1.5 D3/d3toten.f90 1.7 Gamma/pwscf.f90 1.9 Gamma/raman.f90 1.9 Modules/Makefile 1.18 Modules/version.f90 1.1 PH/phonon.f90 1.9 PP/chdens.f90 1.13 PP/start_postproc.f90 1.12 PW/hexsym.f90 1.3 PW/memory.f90 1.7 PW/pwscf.f90 1.9 PW/startup.f90 1.15 flib/transto.f90 1.3 pwtools/Makefile 1.15 pwtools/dist.f 1.4 pwtools/ev.f 1.1 pwtools/kpoints.f 1.1 | Version number centralized in Modules/version.f90, updated to 1.3.0 Auxiliary programs in pwtools/: equation of state (ev.x), distances/angles (dist.x), k-point generation (kpoints.x). D3 fixes (maybe). Misc cleanup. |
2003-08-24 | |||
22:25 | cavazzon |
CPV/Makefile
1.16 CPV/cplib.f90 1.32 CPV/cpr.f90 1.19 CPV/errore.f90 1.1 CPV/input.f90 1.19 CPV/modules.f90 1.14 CPV/restart.f90 1.13 Modules/Makefile 1.17 Modules/control_flags.f90 1.4 Modules/input_parameters.f90 1.5 Modules/io_base.f90 1.11 Modules/io_files.f90 1.1 Modules/read_namelists.f90 1.5 PW/read_file.f90 1.7 PW/restart.f90 1.12 | - io_base logic simplified - substitution of USE ... with USE ... ONLY ... - directories and filenames moved to io_files, common to all codes - clean up in control_flags |
2003-08-21 | |||
15:14 | giannozz |
Gamma/Makefile
1.27 Gamma/atomic_rho.f90 1.5 Gamma/interpolate.f90 1.4 Gamma/set_rhoc.f90 1.6 Gamma/setlocal.f90 1.4 Gamma/sum_band.f90 1.6 Gamma/v_of_rho.f90 1.5 Gamma/vloc_psi.f90 1.4 PW/add_efield.f90 1.3 PW/allocate_nlpot.f90 1.6 PW/input.f90 1.29 PW/v_of_rho.f90 1.7 | sp3 fix (allocation with zero length). Manual updates. Gamma: fixed occupations, electric fields, cleanup. |
14:31 | dalcorso |
pseudo/O.pbe-rrkjus.UPF
1.1 | Added an example of the use of occupation='from_input'. |
09:41 | dalcorso |
Modules/read_cards.f90
1.4 PH/phq_readin.f90 1.8 PW/input.f90 1.28 PW/pwcom.f90 1.22 PW/saveall.f90 1.7 PW/setup.f90 1.13 PW/sum_band.f90 1.6 | Very simple implementation of occupations='from_input' in pwscf. Useful for atomic calculations. |
2003-08-20 | |||
17:05 | giannozz |
CPV/Makefile
1.15 | Compilation problem for CP on sp4 |
16:19 | dalcorso |
PP/plot_io.f90
1.5 | Small change of format. Needed with large and negative atomic coordinates. |
16:16 | giannozz |
TODO
1.22 CPV/input.f90 1.18 Modules/input_parameters.f90 1.4 Modules/read_namelists.f90 1.4 PP/punch_band.f90 1.12 PW/Makefile 1.24 PW/cft_3.f90 1.15 PW/cft_fftw.f90 1.5 PW/cfts_3.f90 1.11 PW/readin.f90 1.6 PW/set_fft_dim.f90 1.6 PW/summary.f90 1.7 pwtools/dist.f 1.3 | punch_band.f90 works in parallel. Misc cleanup. "aceived" => "achieved" nelec, nelup, neldw may be real (PW only: CP, FPMD to be verified) |
2003-08-11 | |||
17:48 | giannozz |
Gamma/c_bands.f90
1.6 PP/start_postproc.f90 1.11 PW/setup.f90 1.12 | PP/start_postproc.f90 cleanup. Manual updated. Some error messages clarified. Example for Berry phase updated (BEWARE: space needed between card and option after last changes to input!!! K_POINT{automatic} => K_POINT {automatic} ) |
2003-07-31 | |||
13:24 | cavazzon |
CPV/cpr.f90
1.18 CPV/input.f90 1.17 Modules/input_parameters.f90 1.3 Modules/read_cards.f90 1.3 Modules/read_namelists.f90 1.3 PW/input.f90 1.27 | All namelists and cards moved to Modules/input_parameters.f90 .
From now on, all new input variables should be added
to this module, and then copied to the code internal
variables in the input.f90 subroutine
The namelists and cards parsers are in :
Modules/read_namelists.f90 and Modules/read_cards.f90 files input_parameters.f90 read_namelists.f90 read_cards.f90 are shared by all codes, while each code has its own version of input.f90 ( used to copy input values into internals variables ). EXAMPLE: suppose you need to add a new input variable called "pippo" to the namelist control, then: 1) add pippo to the input_parameters.f90 file containing the namelist control INTEGER :: pippo = 0 NAMELIST / control / ....., pippo remember: always set an initialization value! 2) add pippo to the control_default subroutine ( cantained in module read_namelists.f90 ) subroutine control_default( prog ) ... IF( prog == 'PW' ) pippo = 10 ... end subroutine this routine set the default value for pippo, that could vary with the code 3) add pippo to the control_bcast subroutine ( cantained in module read_namelists.f90 ) subroutine control_bcast( ) ... call mp_bcast( pippo ) ... end subroutine 4) add pippo to the control_checkin subroutine ( cantained in module read_namelists.f90 ) subroutine control_checking( prog ) ... IF( pippo < 0 ) & CALL error(' control_checkin ',' variable pippo less than 0 ', 1 ) ... end subroutine 5) Copy the value of pippo in the code internal variables ( file input.f90 ) subroutine iosys() use input_parameters, only: ...., pippo use pwcom, only: ....., myvar ... call read_namelists( 'PW' ) ... myvar = pippo ... end subroutine |
12:54 | degironc |
Gamma/mix_rho.f90
1.7 PW/allocate_nlpot.f90 1.5 PW/dndepsilon.f90 1.6 PW/dndtau.f90 1.7 PW/electrons.f90 1.12 PW/force_hub.f90 1.6 PW/init_ns.f90 1.5 PW/mix_rho.f90 1.11 PW/new_ns.f90 1.8 PW/potinit.f90 1.6 PW/stres_hub.f90 1.6 PW/vhpsi.f90 1.6 PW/write_ns.f90 1.6 | 30 Jul 2003 indexing of the occupation matrices (ns,nsnew, etc) used in LDA+U has been redefined in a more natural order: ns(na,is,ldim,ldim) -> ns(ldim,ldim,is,na) |
2003-07-29 | |||
17:38 | giannozz |
TODO
1.21 PP/stm.f90 1.7 | [no log message] |
2003-07-28 | |||
17:36 | giannozz |
PP/plotband.f90
1.3 PP/punch_band.f90 1.11 | punch_band did not compile plotband: do not stop in spline interpolation for silly reasons |
15:03 | giannozz |
PP/punch_band.f90
1.10 PW/gk_sort.f90 1.7 PW/input.f90 1.26 | cell parameters in the case ibrav=0 back to previous convention (as documented in INPUT_PP). Misc. cleanup, manual updated |
2003-07-25 | |||
12:26 | cavazzon |
PP/plotband.f90
1.2 | Bug fix, jumps to labels inside if blocks (from outside) are not allowed! |
12:19 | cavazzon |
Gamma/Makefile
1.26 | compilation fix, object PW/becmod.o added to Gamma/Makefile |
08:40 | degironc |
PH/elphon.f90
1.6 PH/phonon.f90 1.8 PH/solve_linter.f90 1.9 | 25 Jul 2003 el-ph calculation in the US case should work properly. An US term in the calculation of deltaV * psi_v needed in elphon.f90 was missing. This was giving wrong number in version 1.2.0, while US case was not implemented in previous versions. |
2003-07-23 | |||
12:18 | giannozz |
PP/punch_plot.f90
1.10 PP/stm.f90 1.6 PP/work_function.f90 1.6 PW/clean_pw.f90 1.3 PW/setup.f90 1.11 | clean_pw cleaned symmetries are always applied in non-scf calculations (with the exception of Berry-phase calculation): use nosym=.true. to prevent generation of additional points Example for STM added |
09:56 | dalcorso |
PP/average.f90
1.8 | Bug fix: the call to latgen was not compatible with the new routine. |
09:52 | dalcorso |
PW/set_fft_dim.f90
1.5 | Misleading error messages corrected. |
2003-07-22 | |||
14:27 | dalcorso |
PW/read_file.f90
1.6 | Mancava un'allocazione nel caso del postproc con campo E. |
10:02 | cavazzon |
PW/gk_sort.f90
1.6 | "goto" substitute with "exit" gvectors modules are checked with the same tolerance as in the sorting routine. |
09:12 | cavazzon |
Makefile
1.18 | Check for the presence of bin directory in order to avoid error messages |
08:48 | cavazzon |
PP/pw2wan.f90
1.3 | small fix, use of prefix |
2003-07-21 | |||
15:59 | cavazzon |
CPV/cplib.f90
1.31 CPV/cpr.f90 1.17 CPV/input.f90 1.16 Modules/control_flags.f90 1.3 Modules/input_parameters.f90 1.2 Modules/parameters.f90 1.5 Modules/read_namelists.f90 1.2 Modules/stick_base.f90 1.7 PW/gk_sort.f90 1.5 flib/Makefile 1.14 flib/ngnr_set.f90 1.1 | FPMD: PRIVATE keyword added to all FPMD source files, variables that have to be known outside the module are explicitly declared as PUBLIC CPV: now CP uses the same input parser as FPMD |
13:35 | giannozz |
Makefile
1.17 TODO 1.20 PH/io_pattern.f90 1.5 PH/set_irr_mode.f90 1.5 PH/set_irr_nosym.f90 1.5 PW/cft3s.f90 1.17 PW/output_tau.f90 1.2 PW/psymrho.f90 1.4 PW/setup.f90 1.10 pwtools/dist.f 1.2 | Fixed recently introduced memory leak, some cleanup, removed useless "include mpif.h" |
08:29 | dalcorso |
PP/chdens.f90
1.12 | Small changes in the control flow. Dipole printed only when computed. |
2003-07-11 | |||
16:47 | giannozz |
PW/which_dft.f90
1.4 pwtools/Makefile 1.14 pwtools/dist.f 1.1 | Added yet another small utility program, more cleanup of unused routines |
15:16 | giannozz |
TODO
1.19 D3/Makefile 1.25 Gamma/Makefile 1.25 Modules/mp_wave.f90 1.5 PH/Makefile 1.23 PP/Makefile 1.30 PW/Makefile 1.23 PW/bfgs.f90 1.8 PW/cft_3.f90 1.14 PW/cryst_to_car.f90 1.3 PW/input.f90 1.25 PW/output_tau.f90 1.1 PW/pencils.f90 1.3 PW/pwcom.f90 1.21 PW/set_pencils.f90 1.5 PW/vcsmd.f90 1.10 | Atomic positions are written in a relaxation run in input units The unit cell can be given using crystallographic parameters a, b, c, (all in A), cosab cosac, cosbc . Misc. cleanup |
2003-07-10 | |||
16:59 | cavazzon |
Modules/Makefile
1.16 Modules/berry_phase.f90 1.1 Modules/mp_wave.f90 1.4 Modules/recvec.f90 1.5 Modules/stick_base.f90 1.6 PW/clean_pw.f90 1.2 PW/ggen.f90 1.8 PW/pwcom.f90 1.20 clib/indici.c 1.2 flib/Makefile 1.13 flib/iglocal.f90 1.1 install/Make.fujitsu 1.10 install/Make.ibm 1.10 install/Make.ibmsp 1.16 install/Make.sun 1.11 | FPMD berry_phase and polarizability made shareable by other codes |
10:32 | giannozz |
PW/bp_c_phase.f90
1.7 | IBM SP does not like DREAL of an integer ... |
2003-07-09 | |||
09:06 | giannozz |
PP/punch_band.f90
1.9 PW/bp_c_phase.f90 1.6 flib/latgen.f90 1.2 include/machine.h 1.12 include/machine.h.README 1.5 install/Make.beo_ifc 1.18 install/Make.beowulf 1.15 | Cleanup: latgen, punch_band (algorithm for band tracing improved) Minor changes to bp_c_phase to avoid compiler warnings Options for LAM MPI added (as suggested by Cangiani) |
2003-07-07 | |||
21:58 | cavazzon |
CPV/cpr.f90
1.16 CPV/input.f90 1.15 Modules/read_cards.f90 1.2 | a new iosys subroutine, called iosys2 added in CPV/input.f90 . This sub. share the input parsers (read_namelist and read_cards) with FPMD. Soon it will be possible to initialize and call all CP subroutines within FPMD, and viceversa. |
10:07 | giannozz |
D3/Makefile
1.24 Gamma/Makefile 1.24 PH/Makefile 1.22 PP/Makefile 1.29 | Please update ALL Makefiles when adding new files |
2003-07-06 | |||
21:47 | cavazzon |
CPV/Makefile
1.14 CPV/cell_module.f90 1.4 CPV/cplib.f90 1.30 CPV/cpr.f90 1.15 CPV/cprsub.f90 1.16 CPV/input.f90 1.14 CPV/modules.f90 1.13 CPV/read_pseudo.f90 1.5 CPV/restart.f90 1.12 Modules/Makefile 1.15 Modules/cell_base.f90 1.8 Modules/electrons_base.f90 1.1 Modules/input_parameters.f90 1.1 Modules/io_base.f90 1.10 Modules/ions_base.f90 1.2 Modules/read_cards.f90 1.1 Modules/read_namelists.f90 1.1 | more merging, "only" keyword added to many "use" io_base: strings with the name of the data sections added to the restart file, this will allow R/W of data sections in any order |
2003-07-04 | |||
13:09 | cavazzon |
PW/Makefile
1.22 PW/cfts_3.f90 1.10 PW/clean_pw.f90 1.1 PW/stop_pw.f90 1.7 | New subroutine (clean_pw) that deallocate everything (in pw), contributed by Carlo Sbraccia |
2003-07-01 | |||
15:00 | giannozz |
TODO
1.18 CPV/cplib.f90 1.29 CPV/cprsub.f90 1.15 PP/work_function.f90 1.5 PW/bp_c_phase.f90 1.5 | - CP : calls to "sph_bes" fixed, variable-cell is working again - PW : examples for conjugate gradient diagonalization |
10:11 | cavazzon |
Gamma/data_structure_para.f90
1.7 PW/cft3.f90 1.10 PW/cft3s.f90 1.16 PW/data_structure.f90 1.11 PW/ggen.f90 1.7 PW/para.f90 1.4 PW/setlocal.f90 1.6 | - arrays ipc ipcs icpl icpls substituted by
data structures dfftp dffts - small bug fixed in setlocal.f90 |
2003-06-30 | |||
14:30 | cavazzon |
CPV/cplib.f90
1.28 Gamma/Makefile 1.23 Gamma/gamma.f90 1.3 Gamma/ggen.f90 1.7 Modules/constants.f90 1.6 Modules/io_base.f90 1.9 PW/ggen.f90 1.6 PW/gk_sort.f90 1.4 PW/pwcom.f90 1.19 flib/sort.f90 1.2 | restart file restructure started. new hpsort that should solve the problems with the unique g vectors ordering, d1, d2, d3 eliminated from ggens of all the codes. |
14:09 | dalcorso |
D3/Makefile
1.23 PH/Makefile 1.21 PP/Makefile 1.28 PP/do_postproc.f90 1.10 PP/punch_plot.f90 1.9 PP/wsweight.f90 1.2 PW/Makefile 1.21 PW/add_efield.f90 1.2 PW/compute_dip.f90 1.1 PW/electrons.f90 1.11 PW/forces.f90 1.5 PW/input.f90 1.24 PW/pwcom.f90 1.18 PW/saveall.f90 1.6 PW/setlocal.f90 1.5 PW/v_of_rho.f90 1.6 PW/wsweight.f90 1.1 | Energy and forces with a finite electric field. Added the possibility to subtract the dipole field for slab or molecule calculation. (See PRB 59, 12 301 (1999) and PRB 63, 205426 (2001).) |
08:11 | dalcorso |
PP/average.f90
1.7 | Generalizzata average.f90 in modo da poter fare medie planari sui piani che si ottengono tenendo fisso uno qualunque degli indici della mesh di fft. |
07:04 | dalcorso |
PW/cdiisg.f90
1.7 | Bug Fix: Mancava un argomento nella chiamata a rotate_wfc in cdiisg. Per favore controllate se la mia correzione va bene. |
06:58 | dalcorso |
PH/add_zstar_ue.f90
1.3 | Bug Fix: zstar_ue non funzionava con un solo punto k e perturbazioni non degeneri perche' dpsi e' usata da dvpsi_e. |
2003-06-25 | |||
17:29 | giannozz |
TODO
1.17 CPV/modules.f90 1.12 | Compilation problem in CP + minor things |
12:43 | cavazzon |
CPV/cplib.f90
1.27 CPV/modules.f90 1.11 D3/Makefile 1.22 Gamma/Makefile 1.22 Modules/Makefile 1.14 Modules/cell_base.f90 1.7 Modules/ions_base.f90 1.1 PH/Makefile 1.20 PP/Makefile 1.27 PP/average.f90 1.6 PP/chdens.f90 1.11 PP/voronoy.f90 1.5 PW/Makefile 1.20 PW/input.f90 1.23 PW/latgen.f90 1.4 PW/volume.f90 1.3 flib/Makefile 1.12 flib/latgen.f90 1.1 flib/volume.f90 1.1 install/shdep 1.3 pwtools/Makefile 1.13 pwtools/dynmat.f90 1.6 pwtools/matdyn.f90 1.4 pwtools/q2r.f90 1.6 | subroutine latgen and volume moved to flib
and used by all codes,
as common latgen it has been used the one contained in CPV,
sice this version solve some problems related to left-handed cell new common module ions_base with ionic basic variables |
09:12 | giannozz |
PW/input.f90
1.22 PW/io.f90 1.2 PW/startup.f90 1.14 pwtools/Makefile 1.12 | More files names dimensioned to 80, pwtools/Makefile fixed Examples updated, new example for band structure calculation added |
2003-06-24 | |||
21:38 | cavazzon |
CPV/cplib.f90
1.26 CPV/cpr.f90 1.14 CPV/cprsub.f90 1.14 CPV/input.f90 1.13 CPV/modules.f90 1.10 CPV/para.f90 1.16 CPV/restart.f90 1.11 D3/Makefile 1.21 Gamma/Makefile 1.21 Modules/Makefile 1.13 Modules/cell_base.f90 1.6 Modules/control_flags.f90 1.2 Modules/griddim.f90 1.1 Modules/recvec.f90 1.4 Modules/smallbox.f90 1.1 PH/Makefile 1.19 PP/Makefile 1.26 PP/punch_band.f90 1.8 PW/Makefile 1.19 PW/recips.f90 1.3 PW/restart.f90 1.11 flib/Makefile 1.11 flib/recips.f90 1.1 | More common modules for grid dimensioning, recips.f90 moved to flib and used by all codes |
2003-06-20 | |||
15:30 | giannozz |
Makefile
1.16 TODO 1.16 CPV/input.f90 1.12 PP/Makefile 1.25 PP/bands.f90 1.3 PP/do_postproc.f90 1.9 PP/plotband.f90 1.1 PP/punch_band.f90 1.7 PW/startup.f90 1.13 | PW/startup.f90: longer character variable np needed Band extraction moved out of PP/pp.x, into PP/bands.x Band plotting program (PP/plotband.f90) added Misc corrections |
2003-06-19 | |||
16:49 | cavazzon |
CPV/cplib.f90
1.25 CPV/cpr.f90 1.13 CPV/modules.f90 1.9 Modules/recvec.f90 1.3 | more merging in Module/recvecs intel compiler bug workaround: it seems that the intel compiler does not set the save attribute to the module variables unless there is an explicit initialization, this only for module not directly accessible to the main (if they are not in the same directory). The workaround is to set an initial value for all variables |
2003-06-18 | |||
14:58 | giannozz |
PP/plotrho.f90
1.8 PW/readin.f90 1.5 | Minor glitches in PW/readpp.f90, PP/plotrho.f90 fixed |
13:57 | cavazzon |
PP/pw2wan.f90
1.2 | fix for new output filenames (prefix added) |
12:57 | cavazzon |
PP/Makefile
1.24 PP/pw2wan.f90 1.1 | added interface to wannier package |
2003-06-16 | |||
10:41 | cavazzon |
CPV/cplib.f90
1.24 CPV/cpr.f90 1.12 CPV/cprsub.f90 1.13 CPV/modules.f90 1.8 CPV/restart.f90 1.10 Modules/cell_base.f90 1.5 Modules/constants.f90 1.5 Modules/recvec.f90 1.2 | more merging, recvecs module |
08:57 | giannozz |
INSTALL
1.7 configure 1.16 PP/stm.f90 1.5 install/configure 1.16 | Minor corrections |
2003-06-13 | |||
16:55 | giannozz |
CPV/cplib.f90
1.23 CPV/restart.f90 1.9 D3/d3_summary.f90 1.3 Modules/io_base.f90 1.8 Modules/kind.f90 1.2 PH/phq_summary.f90 1.3 PH/solve_linter.f90 1.8 PW/punch.f90 1.7 PW/pwcom.f90 1.17 PW/readvan.f90 1.4 PW/restart.f90 1.10 PW/startup.f90 1.12 PW/summary.f90 1.6 | Spelling : "Informations" => "Information" |
13:14 | giannozz |
pseudo/Ga.gon.UPF
1.3 pseudo/O.vdb.UPF 1.1 pseudo/Pb.vdb.UPF 1.1 pseudo/Ti.vdb.UPF 1.1 | Added PP for Berry phase test, removed Ga |
07:19 | giannozz |
TODO
1.15 PW/cinitcgg.f90 1.7 | In cinitcgg, the array e must be dimensioned e(nbnd), not e(nstart) |
2003-06-12 | |||
21:32 | cavazzon |
PW/cdiaghg.f90
1.6 PW/cinitcgg.f90 1.6 | bug fix, or most likely compiler bug workaround, for IBM xlf 8.1.0.3 |
16:46 | cavazzon |
Modules/fft_scalar.f90
1.19 | fix for alpha platform and FFTW: SIZE( c ) substituted with ldc * nsl |
11:23 | giannozz |
Modules/fft_scalar.f90
1.18 PW/bp_c_phase.f90 1.4 PW/cft3s.f90 1.15 PW/cft_3.f90 1.13 clib/cp.h 1.10 clib/memstat.c 1.4 flib/scnds.f90 1.2 include/machine.h 1.11 include/machine.h.README 1.4 install/Make.alpha 1.13 install/Make.alphaMPI 1.15 | Yet another line continuation problem in bp_c_phase.f90 (with ifc) DEC __QSW TRU64 => __ALPHA for Alpha machines (with OSF/Tru64 or whatever it is called now: any Alpha Linux around?) |
10:03 | cavazzon |
PW/bp_c_phase.f90
1.3 | there was a comma at the end of a format string and the alpha compiler complained about that |
08:56 | cavazzon |
Modules/fft_scalar.f90
1.17 PW/bp_c_phase.f90 1.2 | Compilation on SGI: in fft_scalar.f90 there wasn't all proper #ifdef bc_c_phase.f900 : when continuing a string on a new line an "&" character should be added on the new line too! |
08:23 | cavazzon |
Modules/Makefile
1.12 Modules/recvec.f90 1.1 PW/c_bands.f90 1.9 | merging: new module recvec.f90 will be used by all code to store reciprocal vectors dimensions |
07:43 | giannozz |
Makefile
1.15 D3/Makefile 1.20 Gamma/Makefile 1.20 PH/Makefile 1.18 PP/Makefile 1.23 PP/plotrho.f90 1.7 PP/start_postproc.f90 1.10 PW/input.f90 1.21 PW/startup.f90 1.11 flib/blas.f 1.5 flib/lapack.f 1.6 include/machine.h 1.10 install/Make.alpha 1.12 install/Make.alphaMPI 1.14 install/Make.beo_ifc 1.17 install/Make.beowulf 1.14 install/Make.cp.qsw 1.9 install/Make.cp.sx5 1.7 install/Make.fujitsu 1.9 install/Make.hitachi 1.11 install/Make.ibm 1.9 install/Make.ibmsp 1.15 install/Make.irix 1.3 install/Make.origin 1.13 install/Make.pc_abs 1.12 install/Make.pc_ifc 1.17 install/Make.pc_lahey 1.5 install/Make.pc_pgi 1.13 install/Make.sun 1.10 install/Make.sunmpi 1.13 install/Make.sxcross 1.7 install/Make.t3e 1.13 upftools/any2upf.f90 1.4 upftools/cpmd2upf.f90 1.4 upftools/fhi2upf.f90 1.4 upftools/ncpp2upf.f90 1.4 upftools/oldcp2upf.f90 1.4 upftools/rrkj2upf.f90 1.4 upftools/uspp2upf.f90 1.4 upftools/vdb2upf.f90 1.4 | Installation cleanup; fftw are compiled by default All Makefiles updated for addition of Berry phase code iargc, getenv, getarg preprocessed Missing Blas/Lapack sources for pw added |
2003-06-11 | |||
20:47 | dieguez |
PW/bp_strings.f90
1.1 | [no log message] |
20:07 | dieguez |
PW/Makefile
1.18 PW/bp_bess.f 1.1 PW/bp_c_phase.f90 1.1 PW/bp_calc_btq.f90 1.1 PW/bp_dbess.f 1.1 PW/bp_qvan3.f90 1.1 PW/bp_radin.f 1.1 PW/bp_ylm_q.f 1.1 PW/bp_zgedi.f 1.1 PW/bp_zgefa.f 1.1 PW/electrons.f90 1.10 PW/input.f90 1.20 PW/pwcom.f90 1.16 PW/setup.f90 1.9 | [no log message] |
2003-06-09 | |||
21:27 | cavazzon |
CPV/cplib.f90
1.22 CPV/cpr.f90 1.11 CPV/cprsub.f90 1.12 CPV/input.f90 1.11 CPV/modules.f90 1.7 Modules/Makefile 1.11 Modules/control_flags.f90 1.1 Modules/descriptors.f90 1.1 Modules/energies.f90 1.1 Modules/parallel_types.f90 1.1 | More merging: modules energies and control_flags of FPMD and CPV merged and moved to Modules Basic modules descriptors and parallel_types moved from FPMD to Modules |
2003-06-03 | |||
12:44 | giannozz |
TODO
1.14 PW/memory.f90 1.6 | Misc minor corrections |
2003-06-02 | |||
20:55 | cavazzon |
CPV/cplib.f90
1.21 CPV/cpr.f90 1.10 CPV/cprsub.f90 1.11 CPV/input.f90 1.10 CPV/modules.f90 1.6 Modules/cell_base.f90 1.4 Modules/constants.f90 1.4 | - Cleanup - similar subroutines and variables merged together |
2003-06-01 | |||
15:31 | degironc |
TODO
1.13 | TODO list updated |
2003-05-29 | |||
16:08 | giannozz |
Makefile
1.14 TODO 1.12 configure 1.15 PW/Makefile 1.17 PW/memory.f90 1.5 PW/startup.f90 1.10 install/configure 1.15 | memory estimator should work for parallel machines as well updates to manual |
09:19 | giannozz |
TODO
1.11 PW/diropn.f90 1.7 PW/seqopn.f90 1.5 PW/startup.f90 1.9 | Bug in diropn: tmp file name too short startup: more general mechanism too catch npool (both contributed by Serguei Patchkovskii) |
2003-05-28 | |||
14:53 | giannozz |
TODO
1.10 Gamma/h_psi.f90 1.5 Gamma/s_psi.f90 1.5 PP/Makefile 1.22 PW/h_psi.f90 1.5 PW/pwcom.f90 1.15 PW/s_psi.f90 1.5 | Minor cleanup |
2003-05-26 | |||
22:02 | cavazzon |
CPV/cplib.f90
1.20 CPV/cprsub.f90 1.10 Modules/fft_base.f90 1.10 Modules/mp_buffers.f90 1.2 flib/transto.f90 1.2 | - common subroutine sph_bes linked to the CP in place of bess - FPMD clean up and some performance issues |
2003-05-24 | |||
16:56 | cavazzon |
Modules/fft_base.f90
1.9 | bug fix in serial transpose (used by FPMD) |
2003-05-23 | |||
09:39 | cavazzon |
Modules/fft_base.f90
1.8 Modules/fft_scalar.f90 1.16 | - also FPMD now is linked to the same fft scalar drivers as CPV and PWSCF |
2003-05-22 | |||
10:18 | giannozz |
Gamma/c_bands.f90
1.5 Gamma/h_psi.f90 1.4 Gamma/raman.f90 1.8 Gamma/regterg.f90 1.9 Gamma/rotate_wfc.f90 1.6 Gamma/s_psi.f90 1.4 Gamma/wfcinit.f90 1.7 PW/c_bands.f90 1.8 PW/cegterg.f90 1.9 PW/h_1psi.f90 1.3 PW/h_psi.f90 1.4 PW/hinit1.f90 1.3 PW/input.f90 1.19 PW/memory.f90 1.4 PW/print_clock_pw.f90 1.7 PW/pwcom.f90 1.14 PW/rotate_wfc.f90 1.5 PW/s_psi.f90 1.4 PW/wfcinit.f90 1.6 | Davidson modified to use less memory in non-US calculations (involves changes in several routines) Option "nooverlap" for Davidson removed |
2003-05-19 | |||
17:46 | giannozz |
TODO
1.9 CPV/cplib.f90 1.19 CPV/input.f90 1.9 PW/c_bands.f90 1.7 PW/cinitcgg.f90 1.5 PW/electrons.f90 1.9 PW/print_clock_pw.f90 1.6 | CP: some cleanup for occupancy and empty state calculation PW: some cleanup in c_bands, timing, documentation removed obsolete "scf in/out correction" |
09:26 | fabris |
PW/c_bands.f90
1.6 PW/input.f90 1.18 PW/pwcom.f90 1.13 PW/setup.f90 1.8 PW/summary.f90 1.5 | Small changes for RMM-DIIS diagonalization |
09:25 | fabris |
PW/cdiisg.f90
1.6 | Very preliminary subroutine for band-by-band RMM-DIIS diagonalization. |
2003-05-14 | |||
16:09 | giannozz |
CPV/cplib.f90
1.18 CPV/cpr.f90 1.9 CPV/input.f90 1.8 | CP bug: namelist &ions must be read in all cases Write charge density (if required) only at last step Documentation updated |
11:48 | giannozz |
PP/Makefile
1.21 PP/punch_plot.f90 1.8 PP/subtract_vxc.f90 1.4 PW/v_of_rho.f90 1.5 | postprocessing cleanup |
2003-05-13 | |||
07:39 | giannozz |
PP/chdens.f90
1.10 PP/do_postproc.f90 1.8 PP/punch_plot.f90 1.7 | Doc for postprocessing in a single location |
2003-05-12 | |||
12:31 | giannozz |
Gamma/mix_rho.f90
1.6 PW/mix_pot.f90 1.4 PW/mix_rho.f90 1.10 install/Make.beo_ifc 1.16 install/Make.pc_ifc 1.16 | MKL problem fixed (maybe) |
2003-05-08 | |||
17:02 | giannozz |
PP/chdens.f90
1.9 | oops... |
15:59 | giannozz |
TODO
1.8 PP/chdens.f90 1.8 PP/xsf.f90 1.3 | PP/chdens.f90 rewritten, different input |
2003-05-07 | |||
13:05 | dalcorso |
PH/punch_plot_e.f90
1.7 | Corretto bug nel caso parallelo. |
09:41 | dalcorso |
PH/punch_plot_e.f90
1.6 | Il nome dei files aperti da questa routine fildrho//ipol coincideva con quelli aperti in openfilq in una macchina parallela se outdir non e' settato. |
2003-05-05 | |||
16:10 | giannozz |
TODO
1.7 D3/d3toten.f90 1.6 Gamma/ggen.f90 1.6 PH/phonon.f90 1.7 PP/start_postproc.f90 1.9 PW/allocate_locpot.f90 1.3 PW/ggen.f90 1.5 clib/cp.h 1.9 install/Make.pc_lahey 1.4 | Some cleanup in ggen, __OLD_GGEN stuff removed, same code (almost) for PW and Gamma versions version number updated, manual updated Lahey installation |
15:10 | tag berry added | ||
2003-05-03 | |||
15:10 | cavazzon |
Gamma/data_structure_scal.f90
1.6 Modules/fft_scalar.f90 1.15 | bug fix, sticks and serial Gamma code. The do_fft_x and do_fft_y vectors was built only from half of G-space. |
09:48 | cavazzon |
Modules/fft_scalar.f90
1.14 | isign convention set as in PW and CPV |
2003-05-02 | |||
15:35 | giannozz |
Gamma/Makefile
1.19 Gamma/ggen.f90 1.5 Gamma/read_file.f90 1.7 | [no log message] |
13:23 | giannozz |
D3/Makefile
1.19 Gamma/Makefile 1.18 Gamma/electrons.f90 1.6 Gamma/pwscf.f90 1.8 PH/Makefile 1.17 PP/Makefile 1.20 PW/electrons.f90 1.8 PW/pwscf.f90 1.8 | Makefiles updated, Gamma updated, misc |
2003-05-01 | |||
22:47 | cavazzon |
Gamma/Makefile
1.17 Modules/fft_scalar.f90 1.13 Modules/fft_types.f90 1.5 Modules/ptoolkit.f90 1.2 PW/Makefile 1.16 PW/cft3s.f90 1.14 PW/cft_3.f90 1.12 PW/data_structure.f90 1.10 clib/fft_stick.c 1.7 | - cleanup - serial code sticks enabled with fftw to (then we should check when it is worth to use them, in most cases seems convenient) |
2003-04-30 | |||
08:42 | giannozz |
install/Make.ibm
1.8 | removed -qnosave (problem in compilation) |
2003-04-29 | |||
14:16 | giannozz |
PW/data_structure.f90
1.9 | Misspell: nrx2 => nrx3 |
11:20 | degironc |
PH/addusddens.f90
1.3 PH/addusldos.f90 1.3 PH/compute_alphasum.f90 1.3 PH/compute_becsum.f90 1.3 PH/drho.f90 1.5 PH/dv_of_drho.f90 1.3 PH/dvanqq.f90 1.5 PH/ef_shift.f90 1.3 PH/localdos.f90 1.4 PH/newdq.f90 1.5 PH/phq_init.f90 1.6 PP/chdens.f90 1.7 PP/elf.f90 1.4 PP/ggen1d.f90 1.4 PP/local_dos.f90 1.6 PP/local_dos1d.f90 1.3 PP/plan_avg.f90 1.4 PW/addusdens.f90 1.4 PW/newd.f90 1.6 PW/print_clock_pw.f90 1.5 PW/struct_fact.f90 1.4 | more cleanup, mainly in PH dir |
10:09 | cavazzon |
pwtools/Makefile
1.11 pwtools/q2r.f90 1.5 | tools fft linked to the module fft_scalar.f90 |
09:42 | cavazzon |
PW/data_structure.f90
1.8 | bug fix, number of sticks of the dense grid used also for smooth one |
2003-04-28 | |||
10:56 | degironc |
PW/cft3s.f90
1.13 PW/cfts_3.f90 1.9 | temporary fix: avoid calls to cfts_3; NOPENCILS is defined if not __PARA |
08:14 | degironc |
PW/cfts_3.f90
1.8 | small fix: cfts_3 compiles also when __AIX and __SX4 are not defined. |
07:23 | cavazzon |
D3/d3toten.f90
1.5 Gamma/data_structure_para.f90 1.6 Gamma/data_structure_scal.f90 1.5 Gamma/gradcorr.f90 1.4 Gamma/read_file.f90 1.6 Modules/fft_base.f90 1.7 Modules/fft_scalar.f90 1.12 Modules/fft_types.f90 1.4 Modules/stick_base.f90 1.5 PH/phonon.f90 1.6 PP/start_postproc.f90 1.8 PW/allocate_fft.f90 1.4 PW/cft3.f90 1.9 PW/cft3s.f90 1.12 PW/cfts_3.f90 1.7 PW/data_structure.f90 1.7 PW/init_run.f90 1.6 PW/memory.f90 1.3 PW/pwcom.f90 1.12 PW/pwscf.f90 1.7 PW/read_file.f90 1.5 PW/set_pencils.f90 1.4 PW/startup.f90 1.8 | - more performance issues - ifdef __PARA removed from the main subroutine of PW, Gamma, D3, PP, PH now startup is called both for serial and parallel codes. - cfts_3 included in fft_scalar ( tested for __AIX ) - module pencils in serial executions is no more needed |
2003-04-25 | |||
08:36 | giannozz |
TODO
1.6 PH/stop_ph.f90 1.6 | More FFT restructuring (CC). Updates to manual. |
2003-04-24 | |||
22:10 | cavazzon |
D3/stop_d3.f90
1.4 Gamma/pwscf.f90 1.7 Gamma/raman.f90 1.7 Modules/fft_base.f90 1.6 Modules/fft_scalar.f90 1.11 Modules/mp.f90 1.7 PH/stop_ph.f90 1.5 PP/stop_pp.f90 1.5 PW/cft3.f90 1.8 PW/cft3s.f90 1.11 PW/startup.f90 1.7 PW/stop_pw.f90 1.6 | Performance issues and Harware Performance Monitor interface for Power4 processor ( can by switched on defining __HPM ) |
09:14 | cavazzon |
PW/cft3.f90
1.7 PW/cft3s.f90 1.10 | now PW could be linked with fft_scalar fft drivers also on SGI machine |
08:21 | cavazzon |
Modules/fft_types.f90
1.3 | Comments + cleanup |
2003-04-23 | |||
10:40 | cavazzon |
Modules/fft_scalar.f90
1.10 | tabmesh tables replaced by good_fft_order in FPMD |
07:53 | giannozz |
PP/Makefile
1.19 PP/addusdens1d.f90 1.5 PP/average.f90 1.5 PP/cft.f90 1.1 PW/cft.f90 1.3 PW/cft_3.f90 1.11 | cft from cernlib moved to PP, more fft cleanup |
2003-04-22 | |||
21:45 | cavazzon |
D3/Makefile
1.18 Gamma/Makefile 1.16 PH/Makefile 1.16 PP/Makefile 1.18 PW/Makefile 1.15 PW/allowed.f90 1.7 PW/set_fft_dim.f90 1.4 | function allowed moved to fft_scalar |
21:26 | cavazzon |
CPV/cplib.f90
1.17 CPV/macdep.f90 1.8 CPV/para.f90 1.15 D3/Makefile 1.17 Gamma/Makefile 1.15 Gamma/data_structure_para.f90 1.5 Gamma/data_structure_scal.f90 1.4 Modules/fft_scalar.f90 1.9 PH/Makefile 1.15 PP/Makefile 1.17 PP/voronoy.f90 1.4 PW/Makefile 1.14 PW/data_structure.f90 1.6 PW/good_fft_dimension.f90 1.5 PW/scatter.f90 1.5 | good_fft_dimension moved to fft_scalar small fix (most probably a typo) in scatter.f90 |
20:07 | giannozz |
PP/addusdens1d.f90
1.4 PP/average.f90 1.4 | oops... PP/addusdens1d.f90 e PP/average.f90 usavano ancora la cernfft. Corretto, ma va verificato |
19:34 | giannozz |
TODO
1.5 D3/Makefile 1.16 Gamma/Makefile 1.14 Gamma/regterg.f90 1.8 PH/Makefile 1.14 PP/Makefile 1.16 PW/Makefile 1.13 PW/allowed.f90 1.6 PW/cft_3.f90 1.10 PW/cfts_3.f90 1.6 PW/memory.f90 1.2 PW/pwcom.f90 1.11 install/Make.alpha 1.11 install/Make.alphaMPI 1.13 install/Make.ibmsp 1.14 install/Make.sun 1.9 install/Make.sunmpi 1.12 install/Make.sxcross 1.6 | FFT : Cern fft, option NOPENCILS removed Make.ibmsp modified to work without modifications for all codes Misc minor changes. Initialization to zero added to regterg as well |
16:03 | degironc |
PH/addusdbec.f90
1.3 PH/addusdynmat.f90 1.4 PH/compute_drhous.f90 1.4 PH/drho.f90 1.4 PH/drhodv.f90 1.4 PH/drhodvnl.f90 1.4 PH/dvanqq.f90 1.4 PH/dynmat0.f90 1.3 PH/dynmat_us.f90 1.4 PH/incdrhoscf.f90 1.3 PH/incdrhous.f90 1.4 PH/phq_init.f90 1.5 PH/phq_setup.f90 1.6 PH/phqscf.f90 1.3 PH/solve_e.f90 1.7 PH/solve_linter.f90 1.7 PW/atomic_rho.f90 1.4 PW/cdiisg.f90 1.5 PW/cft3.f90 1.6 PW/cft3s.f90 1.9 PW/constrain.f90 1.3 PW/divide.f90 1.4 PW/dndtau.f90 1.6 PW/dqvan2.f90 1.4 PW/dynamics.f90 1.8 PW/electrons.f90 1.7 PW/estimate.f90 1.3 PW/fft_scatter.f90 1.5 PW/force_lc.f90 1.4 PW/gradcorr.f90 1.3 PW/h_psi.f90 1.3 PW/mix_rho.f90 1.9 PW/newd.f90 1.5 PW/ortho.f90 1.3 PW/orthoatwfc.f90 1.4 PW/potinit.f90 1.5 PW/print_clock_pw.f90 1.4 PW/read_ncpp.f90 1.4 PW/remove_atomic_rho.f90 1.4 PW/s_psi.f90 1.3 PW/scala_utils.f90 1.5 PW/scatter.f90 1.4 PW/set_rhoc.f90 1.5 PW/setlocal.f90 1.4 PW/setupkpt.f90 1.4 PW/smallg_q.f90 1.3 PW/stres_loc.f90 1.4 PW/struct_fact.f90 1.3 PW/sum_band.f90 1.5 PW/symtns.f90 1.3 PW/update_pot.f90 1.4 PW/v_of_rho.f90 1.4 PW/vcsubs.f90 1.4 | 22 apr 2003 All setv statements in PW repalaced by f90 constructs. Minor changes in PW & PH (code readability). |
2003-04-21 | |||
22:11 | cavazzon |
Modules/fft_base.f90
1.5 Modules/fft_scalar.f90 1.8 | More cleaning and updating from the IBM SP4 |
21:29 | cavazzon |
D3/Makefile
1.15 Gamma/Makefile 1.13 Modules/fft_base.f90 1.4 PH/Makefile 1.13 PP/Makefile 1.15 PW/cft3.f90 1.5 PW/cft3s.f90 1.8 | Small fixes in Makefiles (consequence of the directory change of clocks.f90) ..... fixed by PG few minutes ago! PW interfaced to Module/fft_scalar.f90 when __FFTW is defined. Extensive tests of parallel and serial execution for all codes, has been done on ALPHA system. In pw_examples/example6 found a problem in parallel execution with 4 procs, related to stdin (I've got an end of file on stdin), no problem for the serial execution. |
20:42 | giannozz |
CPV/cprsub.f90
1.9 D3/Makefile 1.14 Gamma/Makefile 1.12 PH/Makefile 1.12 PP/Makefile 1.14 PW/Makefile 1.12 PW/init_run.f90 1.5 PW/memory.f90 1.1 PW/mix_rho.f90 1.8 PW/setup.f90 1.7 | Makefile fixes (PP, PH, D3, Gamma) Calls to allocate_fft, ggen moved out of setup.f90 Minor change in mix_rho to reduce memory use CPV: Exch_corr: gradr not deallocated in some cases |
16:04 | cavazzon |
CPV/cplib.f90
1.16 CPV/macdep.f90 1.7 Modules/clocks.f90 1.2 Modules/fft_scalar.f90 1.7 | fft driver for SGI added |
10:32 | cavazzon |
Modules/fft_scalar.f90
1.6 | fix for a weird behaviour of compact compiler (#@!$*#?@) and optional subroutine arguments |
09:58 | cavazzon |
PW/cegterg.f90
1.8 | fix for floating point execption that happens on alpha machine in parallel execution, this are due to unused/unset elements of variables: spsi, psi, hpsi. Now after the allocation they are set to 0. |
09:45 | cavazzon |
PW/Makefile
1.11 | scnds.f90 removed from the list of object |
2003-04-20 | |||
22:22 | cavazzon |
CPV/cpr.f90
1.8 CPV/para.f90 1.14 Modules/Makefile 1.10 Modules/clocks.f90 1.1 Modules/fft_base.f90 1.3 Modules/fft_scalar.f90 1.5 PW/Makefile 1.10 PW/cft3.f90 1.4 PW/cft3s.f90 1.7 PW/clocks.f90 1.4 PW/fft_scatter.f90 1.4 PW/scnds.f90 1.5 clib/cp.h 1.8 clib/fft_stick.c 1.6 flib/Makefile 1.10 flib/scnds.f90 1.1 | FPMD:
cleaning + removing of redundant files ( now in Modules )
now FPMD rely entirely on Module/fft_scalar and Module/fft_base CPV: fft drivers, in the parallel case, now rely entirely on fft_scalar CPV depends on FFTW only through fft_scalar which in turn calls the wrappers contained in clib/fft_sticks, in other words CPV and FPMD are now completely isolated from FFTW primitives. PW: clocks.f90 moved to Modules scnds.f90 moved to flib When __AIX is defined PW now uses Module/fft_scalar drivers too. For testing and debugging, usage of fft_scalar or cft_sp drivers can be selected, for the time being, defining or undefining the __FFT_MODULE_DRV macro in the cft3.f90 and cft3s.f90 files. fft_scatter has been moved to Module/fft_base, file PW/fft_scatter.f90 is still there for testing and debugging |
2003-04-19 | |||
16:39 | cavazzon |
CPV/Makefile
1.13 CPV/cplib.f90 1.15 CPV/fftw.f90 1.8 CPV/para.f90 1.13 Modules/fft_scalar.f90 1.4 clib/cp.h 1.7 clib/fft_stick.c 1.5 | All CPV and FPMD FFTW drivers moved to Modules/fft_scalars.f90 |
07:40 | cavazzon |
CPV/Makefile
1.12 CPV/cplib.f90 1.14 CPV/fft_cp.f90 1.3 CPV/ibmfft.f90 1.5 CPV/para.f90 1.12 Modules/fft_scalar.f90 1.3 | All the fft scalar drivers for AIX moved to Module/fft_scalar.f90 ( CPV and FPMD codes ) |
2003-04-18 | |||
12:22 | cavazzon |
flib/Makefile
1.9 flib/eispack.f90 1.2 flib/lapack_ibm.f 1.3 | wrapper again |
10:52 | cavazzon |
CPV/para.f90
1.11 | small fix, again output format descriptors |
10:29 | cavazzon |
flib/eispack.f
1.2 flib/eispack.f90 1.1 | Eispack replaced by a wrapper to the LAPACK routines |
10:18 | cavazzon |
Modules/fft_scalar.f90
1.2 | scalar driver tested and fixed for alpha systems and FFTW |
08:40 | cavazzon |
PW/init_run.f90
1.4 | Small fix for SGI compiler and FORMAT descriptor within a write statement:
write(6, ' ( " .... ", &
" .... " ) ' )
changed to
write(6, ' ( " .... ", &
& " .... " ) ' ) The sgi compiler is right, the descriptor is a string '( ... )' and a continuation is possible only if "&" is added at the beginning of the line |
08:32 | cavazzon |
CPV/para.f90
1.10 | small fix for ifc 7.0 and FORMAT descriptor: '( '' string '' )' --> "( ' string ' )" |
08:11 | cavazzon |
install/Make.beo_ifc
1.15 | New Machine file tested and fixed for ifc 7.0 |
07:56 | cavazzon |
install/Make.beowulf
1.13 | New machine file for beowulf |
2003-04-17 | |||
23:02 | cavazzon |
install/Make.alpha
1.10 install/Make.alphaMPI 1.12 install/Make.beo_ifc 1.14 install/Make.beowulf 1.12 install/Make.hitachi 1.10 install/Make.irix 1.2 install/Make.origin 1.12 install/Make.pc_abs 1.11 install/Make.pc_ifc 1.15 install/Make.pc_lahey 1.3 install/Make.pc_pgi 1.12 | Variables FFTW_INC_DIR and FFTW_LIB_DIR added to many machine files, this will be needed to link FFTW through "C" wrappers in /clib and to automatically detect the number of underscores. The new machine files should be checked and possibly corrected |
22:10 | cavazzon |
clib/cp.h
1.6 clib/fft_stick.c 1.4 | modified for compatibility with other codes |
21:43 | cavazzon |
CPV/fft_cp.f90
1.2 Modules/Makefile 1.9 Modules/constants.f90 1.3 Modules/fft_base.f90 1.2 Modules/fft_scalar.f90 1.1 Modules/fft_types.f90 1.2 | Working on FFTs, added module fft_scalar that will contain all scalar fft drivers |
2003-04-15 | |||
17:40 | giannozz |
TODO
1.4 install/Make.beo_ifc 1.13 install/Make.pc_ifc 1.14 | Doc and install files updated (MKL problem) |
2003-04-14 | |||
20:14 | giannozz |
Modules/readpseudo.f90
1.5 PW/ggen.f90 1.4 PW/input.f90 1.17 PW/pwscf.f90 1.6 PW/restart.f90 1.9 PW/restart_from_file.f90 1.4 | rimossi alcuni write di troppo |
2003-04-12 | |||
19:25 | giannozz |
INSTALL
1.6 CPV/cplib.f90 1.13 D3/close_open.f90 1.4 D3/d3com.f90 1.4 D3/openfild3.f90 1.4 Gamma/cg_setup.f90 1.5 Gamma/cgcom.f90 1.4 PH/io_pattern.f90 1.4 PH/openfilq.f90 1.4 PH/phcom.f90 1.7 PH/punch_plot_e.f90 1.5 PH/punch_plot_ph.f90 1.5 PP/do_postproc.f90 1.7 PP/dos.f90 1.7 PP/plot_io.f90 1.4 PP/plotrho.f90 1.6 PP/projwave.f90 1.12 PP/punch_band.f90 1.6 PP/punch_plot.f90 1.6 PP/start_postproc.f90 1.7 PP/voronoy.f90 1.3 PW/pwcom.f90 1.10 PW/saveall.f90 1.5 PW/seqopn.f90 1.4 pwtools/fqha.f90 1.2 pwtools/lambda.f90 1.3 pwtools/q2r.f90 1.4 | All filenames => 80 char All directories=> 80 char Filenames + directories + other => 256 --------------------------------------------------------------- |
2003-04-10 | |||
20:08 | giannozz |
TODO
1.3 Gamma/Makefile 1.11 Gamma/init_run.f90 1.4 Gamma/pwscf.f90 1.6 Modules/parameters.f90 1.4 PH/phcom.f90 1.6 PW/init_run.f90 1.3 PW/pwscf.f90 1.5 | Minor things |
11:26 | cavazzon |
Modules/stick_base.f90
1.4 PW/data_structure.f90 1.5 | Bug fix, sticks were not properly set when pool are used |
2003-04-09 | |||
15:54 | degironc |
PP/projwave.f90
1.11 | small I/O fix in projwave: ios is undefined for all nodes but the first, thus execute the call to errore based on ios value only for the first node. |
13:58 | giannozz |
Gamma/regterg.f90
1.7 PW/cegterg.f90 1.7 PW/g_psi.f90 1.4 | Iterative diag for Gamma case updated - comments, indent etc. |
2003-04-08 | |||
22:36 | cavazzon |
CPV/Makefile
1.11 CPV/cplib.f90 1.12 CPV/fft_cp.f90 1.1 CPV/para.f90 1.9 Modules/Makefile 1.8 Modules/fft_base.f90 1.1 Modules/fft_types.f90 1.1 | Work in progress with the FFTs. I've added a new module, fft_types, containing a structure for the fft data layout description, this is common to all cades and independent to a particular grid. This data structure will be used in few general high level fft drivers. Another module, fft_base, contains the scatter algorithms, and low level fft auxiliary functions. Test with the new data structure are being done with CP and FPMD. Yet another module, fft_scalar (not yet in the repository), will contain the scalar wrapper to the machine specific ffts |
07:13 | giannozz |
Gamma/allocate_wfc.f90
1.5 Gamma/read_file.f90 1.5 Gamma/rotate_wfc.f90 1.5 Gamma/wfcinit.f90 1.6 PH/allocate_phq.f90 1.5 PH/phcom.f90 1.5 PH/zstar_eu.f90 1.6 PW/allocate_wfc.f90 1.4 PW/c_bands.f90 1.5 PW/cdiisg.f90 1.4 PW/cinitcgg.f90 1.4 PW/pwcom.f90 1.9 PW/read_file.f90 1.4 PW/rotate_wfc.f90 1.4 PW/setup.f90 1.6 PW/wfcinit.f90 1.5 | evc is dimensioned (npwx, nbnd) - various routines changed (extensive changes to wfcinit, rotate_wfc, ccginitg). Residual wrong dimension et(nbndx,nkstot) removed. Common efield_0 in PW renamed extfield to avoid name clash with common efield in PH (PGI compiler) |
06:44 | degironc |
PW/cegterg.f90
1.6 PW/electrons.f90 1.6 PW/g_psi.f90 1.3 PW/g_psi_mod.f90 1.3 | 08 apr 2003 g_psi, g_psi_mod: new preconditioning (better behaved when hdiag-e*sdiag is close to zero) used in cegterg. This removes most of the warning messages when using Davidson diagonalization. Although the overall performance (number of h_psi performed) does not seem to change very much in small tests, except pathological cases like ni.band.in in example1, it should be wise to have a more stable preconditioning. cegterg: use always GEMM instead of GEMV in the update. electrons: in a relaxation run perform accurately the first iteration after ionic move but reset the diagonalization threshold according to the actual self-consistence for the following ones. |
2003-04-07 | |||
14:13 | degironc |
PH/drhodvloc.f90
1.4 PH/dynmatrix.f90 1.5 PH/solve_linter.f90 1.6 | solo piccole riformattazioni per aumentare la leggibilita` |
12:55 | giannozz |
TODO
1.2 D3/Makefile 1.13 Gamma/allocate_wfc.f90 1.4 Gamma/electrons.f90 1.5 Gamma/regterg.f90 1.6 Gamma/sum_band.f90 1.5 Gamma/wfcinit.f90 1.5 PH/elphon.f90 1.5 PP/dos.f90 1.6 PP/dosg.f90 1.3 PP/dost.f90 1.3 PP/projwave.f90 1.10 PP/stm.f90 1.4 PW/allocate_wfc.f90 1.3 PW/cegterg.f90 1.5 PW/efermig.f90 1.5 PW/efermit.f90 1.5 PW/electrons.f90 1.5 PW/gweights.f90 1.3 PW/iweights.f90 1.3 PW/punch.f90 1.6 PW/sum_band.f90 1.4 PW/sumkg.f90 1.4 PW/sumkt.f90 1.3 PW/tweights.f90 1.3 PW/wfcinit.f90 1.4 pwtools/dynmat.f90 1.5 | D3/Makefile : missing add_efield added
cegterg, regterg: use GEMM instead of GEMV, do not require
any longer evc, et to be dimensioned nbndx (et is now
dimensioned (nbnd,nkstot)) - misc. cleanup Il calcolo di (H-eS)*psi ('update') nella diagonalizzazione iterativa prendeva un tempo esagerato. L'ho modificata in modo da usare prodotti matrice-matrice su tutti gli psi invece che matrice-vettore su ogni psi, se piu' di 1/4 dei vettori non e' a convergenza. La cosa e' fatta a naso e richiede ulteriori di prove, ma mi sembra che apporti dei miglioramenti. In TODO ho messo una lista di cose da fare. |
2003-04-04 | |||
14:36 | giannozz |
TODO
1.1 Gamma/Makefile 1.10 Gamma/addusdens.f90 1.4 Gamma/force_us.f90 1.5 Gamma/newd.f90 1.5 PW/addusdens.f90 1.3 PW/addusforce.f90 1.4 PW/force_corr.f90 1.4 PW/force_us.f90 1.4 PW/forces.f90 1.4 PW/newd.f90 1.4 | Some cleanup and marginal improvements in force calculation for US PP |
12:36 | dalcorso |
PW/ccgdiagg.f90
1.4 | Piccola correzione per compilare con il flag DEBUG (Thanks to J. Tobik.) |
12:29 | dalcorso |
PW/saveall.f90
1.4 | Ancora una modifica per il campo elettrico finito. |
2003-04-03 | |||
15:35 | dalcorso |
PH/Makefile
1.11 PP/Makefile 1.13 PP/chdens.f90 1.6 PP/wsweight.f90 1.1 PW/Makefile 1.9 PW/add_efield.f90 1.1 PW/input.f90 1.16 PW/pwcom.f90 1.8 PW/setlocal.f90 1.3 | Introdotto il calcolo del dipolo di cariche localizzate al centro della cella unitaria in chdens (utile solo per molecole isolate). Introdotta la possibilita' di aggiungere un potenziale a forma di dente di sega al potenziale degli ioni per simulare un campo elettrico finito. (by J. Tobik) |
14:31 | dalcorso |
Makefile
1.13 | Il tar include anche i .h della clib. |
2003-03-31 | |||
08:42 | cavazzon |
CPV/para.f90
1.8 Modules/stick_base.f90 1.3 PW/data_structure.f90 1.4 | basic subroutines to distribute fft sticks/pencils/columns, now are common to all codes. Comments have not been revised yet. |
2003-03-27 | |||
15:47 | giannozz |
D3/d3_readin.f90
1.4 Gamma/cg_readin.f90 1.9 PH/compute_weight.f90 1.3 PH/phq_readin.f90 1.7 PP/do_postproc.f90 1.6 PP/dos.f90 1.5 PP/projwave.f90 1.9 PP/punch_band.f90 1.5 PW/bfgs.f90 1.7 install/Make.alphaMPI 1.11 pwtools/bs.awk 1.1 pwtools/mv.awk 1.1 | Do not restart bfgs from previous results if restart_mode='from_scratch' (this time correct) BEWARE: tmp_dir => outdir in all namelists and examples misc. cleaning |
2003-03-26 | |||
16:34 | degironc |
install/Make.beo_ifc
1.12 | minor fix to makefile |
09:25 | cavazzon |
Modules/mp.f90
1.6 | IMPLICIT NONE added, undeclared variables fixed |
2003-03-25 | |||
13:39 | giannozz |
PW/bfgs.f90
1.6 PW/input.f90 1.15 PW/pwcom.f90 1.7 | Do not restart bfgs from previous results if restart_mode='from_scratch'!!! |
12:49 | giannozz |
D3/Makefile
1.12 PH/phq_readin.f90 1.6 | Ripristinato Makefile corretto per d3, misc. cleanup |
12:01 | degironc |
D3/Makefile
1.11 PW/new_ns.f90 1.7 | first fix needed by LDA+U calculations w/o spin |
2003-03-24 | |||
15:25 | giannozz |
D3/bcast_d3_input.f90
1.4 D3/d3_recover.f90 1.4 D3/read_ef.f90 1.4 Modules/mp.f90 1.5 PH/bcast_ph_input.f90 1.4 PH/bcast_ph_input1.f90 1.4 PH/phonon.f90 1.5 PH/phq_readin.f90 1.5 PW/input.f90 1.14 | calls to mpi_bcast replaced by calls to interface mp_bicast Electron-phonon with Vanderbilt according to MW |
2003-03-21 | |||
16:20 | giannozz |
D3/set_sym_irr.f90
1.4 Gamma/cg_readin.f90 1.8 Modules/mp.f90 1.4 PH/dvqpsi_us.f90 1.4 PH/elphon.f90 1.4 PH/set_irr.f90 1.5 PP/local_dos.f90 1.5 | - call to dvqpsi_us in PH/elphon.f90 updated with recent recent changes (could cause core dump) - local_dos.f90 compilation error in parallel case - more mpi_bcast => mp_bcast, misc. cleaning |
2003-03-20 | |||
11:21 | degironc |
Modules/parameters.f90
1.3 PW/c_bands.f90 1.4 PW/cegterg.f90 1.4 PW/dndepsilon.f90 1.5 PW/dndtau.f90 1.5 PW/dynamics.f90 1.7 PW/force_hub.f90 1.5 PW/init_ns.f90 1.4 PW/input.f90 1.13 PW/mix_rho.f90 1.7 PW/new_ns.f90 1.6 PW/setup.f90 1.5 PW/stres_hub.f90 1.5 PW/vcsmd.f90 1.9 PW/vcsubs.f90 1.3 PW/vhpsi.f90 1.5 PW/write_ns.f90 1.5 upftools/read_upf.f90 1.3 | 20 mar 2003 - relaxation using damped dynamics can be used keeping fixed last fixatom atoms (with the same input procedure as the bfgs minimization). - LDA+U part has been modified in order run also in the not spin-polarized case (some testing still neeeded). - Davidson diagonalization returns best estimate for eigenvalues and eigenvectors also in the case that not all roots have converged. This is more consistent and should somehow alleviate the problem of WARNING messages in scf and band structure run. - Number of beta function in pseudopotentials increased to 8. |
10:52 | dalcorso |
PH/punch_plot_e.f90
1.4 PH/punch_plot_ph.f90 1.4 | L'output di punch_plot_e e di punch_plot_ph reso di nuovo leggibile da chdens. |
2003-03-19 | |||
18:02 | dalcorso |
PP/chdens.f90
1.5 | Inizializzata fast3d. |
17:00 | giannozz |
PH/dynmatrix.f90
1.4 PH/star_q.f90 1.4 | PH/star_q.f90 : wrong call to sgama fixed |
10:48 | giannozz |
Modules/readpseudo.f90
1.4 install/Make.pc_abs 1.10 | fix for problem when reading local potential fixed again Make.pc_abs fixed, minor documentation update |
2003-03-16 | |||
23:02 | cavazzon |
CPV/para.f90
1.7 Modules/stick_base.f90 1.2 | - more common pieces of code move to stick_base |
2003-03-14 | |||
17:01 | cavazzon |
Modules/Makefile
1.7 Modules/stick_base.f90 1.1 flib/Makefile 1.8 flib/avrec.f90 1.1 | - new subroutine avrec.f90 in flib to compute av(:) = alpha / v(:) using, when available, fast system library (like mass) - new module stick_base, that will contain common subroutines to compute stick distributions |
10:22 | giannozz |
Modules/readpseudo.f90
1.3 PP/do_postproc.f90 1.5 PP/projwave.f90 1.8 PP/start_postproc.f90 1.6 PW/input.f90 1.12 PW/readin.f90 1.4 | data for preprocessing on parallel machines can be read from standard input problem when reading local potential on ibm-sp3 fixed |
2003-03-13 | |||
18:20 | giannozz |
CPV/para.f90
1.6 Gamma/set_rhoc.f90 1.5 PW/bfgs.f90 1.5 PW/set_rhoc.f90 1.4 PW/vloc_of_g.f90 1.3 | obsolete core-charge only term (etxcc) removed from bfgs.f90, set_rhoc.f90 bfgs.f90: direct calls to mpi_bcast replaced by calls to mp_bcast Misc. minor changes |
2003-03-12 | |||
11:18 | cavazzon |
configure
1.14 CPV/Makefile 1.10 install/Make.cp.irix 1.8 install/Make.irix 1.1 install/configure 1.14 install/sizeof.c 1.5 | File Make.cp.irix replaced by the common Make.irix machine file In CPV/Makefile FPMD/Makefile LDFLAGS now used like in PW/Makefile |
2003-03-11 | |||
22:47 | cavazzon |
CPV/cpr.f90
1.7 CPV/para.f90 1.5 Modules/mp.f90 1.3 PW/startup.f90 1.6 | - FPMD linked to sph_bes subroutine - Startup subroutines of all codes now calls mp_start and mp_env mp module subroutines instead of mpi_... directly. This is a first step in the direction of hiding the communications within a few basic modules. |
2003-03-10 | |||
14:49 | giannozz |
configure
1.13 PP/punch_band.f90 1.4 PW/cdiagh.f90 1.7 flib/Makefile 1.7 flib/lapack_mkl.f 1.1 install/Make.beo_ifc 1.11 install/Make.fujitsu 1.8 install/Make.pc_ifc 1.13 install/Make.rules_cpp 1.2 install/Make.rules_nocpp 1.2 install/Make.sxcross 1.5 install/Rules.cpp 1.1 install/Rules.nocpp 1.1 install/configure 1.13 pwtools/band_plot.f90 1.2 pwtools/rigid.f90 1.7 | "configure" bug for pc cluster and intel 6 Make.rules_cpp => Rules.cpp, Make.rules_nocpp => Rules.nocpp lapack_mkl.f added, __MKL removed Make.{fujutsu,sxcross}, compile error in restart.f90 (Guido) electrons, punch_band, plot_bands: use the same format for reading and writing eigenvalues |
10:58 | degironc |
PP/projwave.f90
1.7 | PDOS for l=3 are now allowed |
2003-03-08 | |||
16:35 | giannozz |
D3/Makefile
1.10 Gamma/Makefile 1.9 PH/Makefile 1.10 PP/Makefile 1.12 flib/lapack.f 1.5 install/Make.t3e 1.12 | duplicated routines in lapack removed Makefile in PP, PH, D3, Gamma fixed |
11:06 | cavazzon |
flib/sph_bes.f90
1.2 | - forgotten enddo when __MASS is undefined |
2003-03-07 | |||
17:22 | cavazzon |
PW/Makefile
1.8 PW/sph_bes.f90 1.4 flib/Makefile 1.6 flib/lapack.f 1.4 flib/lapack_ibm.f 1.2 flib/sph_bes.f90 1.1 | - bessel functions subroutine sph_bes.f moved to flib and updated with a vector mass interface. - lapack_ibm.f updated to be used with PW |
2003-03-06 | |||
10:23 | cavazzon |
PW/restart.f90
1.8 | - fixed bug with read_restart_wfc and 'ik' index |
2003-03-03 | |||
16:30 | cavazzon |
flib/lapack_ibm.f
1.1 | - added file lapack_ibm.f which contains lapack routines not present in essl library. - __MASSLIB --> __MASS - changed strings initialization not f90 compliant '' --> ' ' |
15:25 | cavazzon |
install/Make.alpha
1.9 install/Make.alphaMPI 1.10 install/Make.cp.alpha 1.9 install/Make.cp.alphasc 1.11 | Make.cp.alpha Make.cp.alphasc merged with Make.alpha Make.alphaMPI and removed |
11:51 | degironc |
PP/dos.f90
1.4 PP/projected_dos.f90 1.4 PP/projwave.f90 1.6 | 3 mar 2003 PP/dos.f90: density of state is written in #state/eV vs eV (it was written in #state/ryd vs eV) . PP/projwave.f90: pwojwfc.x writes on standard output projections on atomic states in a "human-readable" format, it writes atomic-projected dos on files with self-explanatory names ( such as 'prefix'.pdos_atm#1(Ni)_wfc#2(d) in example8 ). A variable io_choice= {'standard' | 'files' | 'both'} in the namelist specifies where output is written. example8: generation of pdos added to the example. example1-9: modified so that 'cd results' statement is executed before 'rm -f $TMP_DIR' one ... Otherwise defining the current directory as TMP_DIR would result in removal of all files in the example directory. |
11:49 | cavazzon |
include/machine.h
1.9 | - lapack double to single precision subs renaming for T3E |
11:41 | giannozz |
PW/efermig.f90
1.4 PW/efermit.f90 1.4 PW/mix_rho.f90 1.6 Gamma/mix_rho.f90 1.5 | "external error" removed (may confuse some compilers) |
11:38 | giannozz |
PW/cdiaghg.f90
1.5 | cdiaghg: error => errore |
10:39 | giannozz |
configure
1.12 Modules/io_base.f90 1.7 PW/diropn.f90 1.6 install/configure 1.12 | More t3e glitches |
2003-03-02 | |||
23:19 | cavazzon |
CPV/cplib.f90
1.11 CPV/cpr.f90 1.6 CPV/cprsub.f90 1.8 CPV/input.f90 1.7 CPV/modules.f90 1.5 CPV/para.f90 1.4 CPV/restart.f90 1.8 Modules/Makefile 1.6 Modules/mp_buffers.f90 1.1 Modules/parameters.f90 1.2 Modules/pseudo_types.f90 1.2 Modules/ptoolkit.f90 1.1 PW/pwcom.f90 1.6 | - File mp_buffers.f90 and ptoolkit.f90 moved to Module directory - Some common parameters that were defined in different places for different codes, has been move to Modules/parameters |
2003-03-01 | |||
16:28 | giannozz |
install/Make.beo_ifc
1.10 install/Make.cp.lnx.intel 1.12 install/Make.cp.t3e 1.8 install/Make.pc_ifc 1.12 install/Make.t3e 1.11 | More installation tweaking |
15:56 | cavazzon |
PW/scnds.f90
1.4 install/Make.beowulf 1.11 install/Make.cp.lnx 1.8 install/Make.pc_pgi 1.11 | PGI --> __PGI Make.cp.lnx --> Make.beowulf essl specific dgemul replaced by dgemm |
10:48 | cavazzon |
install/Make.cp.aix
1.9 install/Make.ibm 1.7 install/Make.ibmsp 1.13 | - Flag -qfree=f90 moved from FFLAGS to F90FLAGS in Make.ibm and Make.ibmsp, we still have some fixed format source file around. - Make.cp.aix now replaced by Make.ibm (common to all codes) |
2003-02-28 | |||
17:41 | cavazzon |
configure
1.11 install/configure 1.11 | - configure updated to create file intel.pcl in FPMD and CPV directory when using machine file "pc_ifc" - small fix for library call in cgefa |
17:16 | giannozz |
Modules/io_base.f90
1.6 PW/bfgs.f90 1.4 PW/dynamics.f90 1.6 PW/stop_pw.f90 1.5 PW/vcsmd.f90 1.8 clib/cp.h 1.5 clib/cptimer.c 1.4 clib/memstat.c 1.3 install/Make.pc_ifc 1.11 | File name harmonisation: filemd => 'prefix'.md, filebfgs => 'prefix'.bfgs Misc. T3E fixes (c_gemm, s_gemm; idum initialized when written) |
2003-02-27 | |||
17:10 | degironc |
CPV/cplib.f90
1.10 |
minor change in formatted writing needed for cpv compilation with ifc:
write(6,'('' so un corno '')') => write(6,'(" so un corno ")') underscore characters must be prodected in manual.tex file if they should not be interpreted __FFTW => \_\_FFTW and similia |
13:59 | giannozz |
Gamma/cg_readin.f90
1.7 Modules/mp.f90 1.2 PH/stop_ph.f90 1.4 PP/plotrho.f90 1.5 PP/start_postproc.f90 1.5 PP/stop_pp.f90 1.4 PW/c_gemm.f90 1.3 PW/cdiagh.f90 1.6 PW/cdiaghg.f90 1.4 PW/cft_3.f90 1.9 PW/cft_t3e.f90 1.5 PW/diropn.f90 1.5 PW/input.f90 1.11 PW/s_gemm.f90 1.3 PW/scala_cdiag.f90 1.4 PW/scala_cdiaghg.f90 1.5 PW/scala_utils.f90 1.4 PW/scopy_t3e.f90 1.3 PW/setv.f90 1.3 PW/startup.f90 1.5 PW/stop_pw.f90 1.4 flib/reduce.f90 1.4 include/machine.h 1.8 include/machine.h.README 1.3 install/Make.beo_ifc 1.9 install/Make.beowulf 1.10 install/Make.cp.t3e 1.7 install/Make.ibmsp 1.12 install/Make.pc_abs 1.9 install/Make.pc_ifc 1.10 install/Make.pc_lahey 1.2 install/Make.pc_pgi 1.10 install/Make.t3e 1.10 upftools/any2upf.f90 1.3 upftools/cpmd2upf.f90 1.3 upftools/fhi2upf.f90 1.3 upftools/ncpp2upf.f90 1.3 upftools/oldcp2upf.f90 1.3 upftools/rrkj2upf.f90 1.3 upftools/uspp2upf.f90 1.3 upftools/vdb2upf.f90 1.3 | Misc. installation and doc fixes T3D, T3E, __CRAY => __T3E ; PC => __LINUX |
11:01 | cozzini |
configure
1.10 install/configure 1.10 | fixed names in case construct in configure (Carlo&Stefano) |
10:00 | degironc |
PP/projwave.f90
1.5 PW/d_matrix.f90 1.4 PW/new_ns.f90 1.5 | 27 feb 2003 Bug in PW/new_ns.f90 (Lixin He) fixed Symmetrization of occupation matrix ns needed for LDA+U calculations used incorrectly d2 matrices instead of their transponse. Similar error corrected also in PP/projwave.f90 |
2003-02-26 | |||
21:25 | giannozz |
Gamma/Makefile
1.8 PW/cdiagh.f90 1.5 include/machine.h 1.7 install/Make.ibmsp 1.11 install/Make.pc_ifc 1.9 pwtools/rigid.f90 1.6 | Installation with Intel compiler merged: pc_ifc should install all codes PC => __INTEL , MKL => __MKL |
2003-02-25 | |||
22:45 | cavazzon |
CPV/fftw.f90
1.7 Gamma/cg_readin.f90 1.6 PW/cft_3.f90 1.8 PW/cft_sgi.f90 1.5 clib/memstat.c 1.2 include/machine.h 1.6 install/Make.cp.origin 1.7 install/Make.origin 1.11 | CPP macro ORIGIN and SGI changed to __ORIGIN and __SGI Make.origin now works for all codes, Make.cp.origin removed |
16:44 | giannozz |
PW/write_ns.f90
1.4 | error => errore in write_ns |
13:43 | degironc |
PW/mix_rho.f90
1.5 PW/set_hubbard_l.f90 1.3 PW/sgam_at.f90 1.4 PW/tabd.f90 1.5 PW/write_ns.f90 1.3 | minor changes in LDA+U and formatting |
09:45 | giannozz |
CPV/cplib.f90
1.9 CPV/cpr.f90 1.5 CPV/cprsub.f90 1.7 CPV/ibmfft.f90 1.4 CPV/macdep.f90 1.6 CPV/modules.f90 1.4 CPV/restart.f90 1.7 install/Make.cp.aix 1.8 install/Make.ibmsp 1.10 pwtools/Makefile 1.10 | Misc installation problems on SP3 |
2003-02-24 | |||
20:53 | giannozz |
CPV/Makefile
1.9 Gamma/raman.f90 1.6 PP/punch_plot.f90 1.5 PP/work_function.f90 1.4 PW/allowed.f90 1.5 install/Make.cp.aix 1.7 install/Make.cp.alpha 1.8 install/Make.cp.alphasc 1.10 install/Make.cp.irix 1.7 install/Make.cp.lnx 1.7 install/Make.cp.lnx.intel 1.11 install/Make.cp.origin 1.6 install/Make.cp.qsw 1.8 install/Make.cp.sx5 1.6 install/Make.cp.t3e 1.6 upftools/Makefile 1.5 | Bug in Gamma/raman.f90 fixed Bug in PP/work_function.f90 fixed (sort of) LIB, LIBS => LIBS in all Makefiles |
2003-02-23 | |||
11:34 | cavazzon |
Gamma/rdiaghg.f90
1.5 PP/plotrho.f90 1.4 PW/allowed.f90 1.4 PW/cdiagh.f90 1.4 PW/cft3s.f90 1.6 PW/cft_3.f90 1.7 PW/cft_sp.f90 1.5 PW/cfts_3.f90 1.5 PW/error.f90 1.4 PW/good_fft_dimension.f90 1.4 PW/scala_cdiaghg.f90 1.4 PW/scala_utils.f90 1.3 clib/cptimer.c 1.3 flib/blas.f 1.4 include/machine.h 1.5 install/Make.cp.ibmsp 1.8 install/Make.ibmsp 1.9 | - AIX changed in __AIX - Machine file Make.ibmsp now is common to all codes, Make.cp.ibmsp removed |
2003-02-21 | |||
17:21 | cavazzon |
flib/blas.f
1.3 flib/lapack.f 1.3 | some blas subroutines that were included into lapack.f have been moved to blas.f . |
16:06 | cavazzon |
Modules/mp_wave.f90
1.3 flib/proc_grid.f 1.2 | more error (subroutine) |
15:50 | cavazzon |
clib/cptimer.c
1.2 | cclock patched for real time |
14:56 | giannozz |
configure
1.9 CPV/cplib.f90 1.8 CPV/cprsub.f90 1.6 CPV/fftw.f90 1.6 CPV/ibmfft.f90 1.3 CPV/input.f90 1.6 CPV/macdep.f90 1.5 CPV/para.f90 1.3 CPV/read_pseudo.f90 1.4 CPV/restart.f90 1.6 CPV/which_dft.f90 1.2 D3/Makefile 1.9 D3/bcast_d3_input.f90 1.3 D3/ch_psi_all2.f90 1.3 D3/close_open.f90 1.3 D3/d0rhod2v.f90 1.3 D3/d3_exc.f90 1.3 D3/d3_init.f90 1.3 D3/d3_readin.f90 1.3 D3/d3_recover.f90 1.3 D3/d3_setup.f90 1.3 D3/d3_symdyn.f90 1.3 D3/d3_valence.f90 1.3 D3/d3dyn_cc.f90 1.3 D3/d3ionq.f90 1.3 D3/d3toten.f90 1.4 D3/d3vrho.f90 1.3 D3/davcio_drho2.f90 1.3 D3/dpsidpsidv.f90 1.3 D3/dpsidvdpsi.f90 1.3 D3/dqrhod2v.f90 1.3 D3/drho_drc.f90 1.3 D3/dvdpsi.f90 1.3 D3/gen_dpdvp.f90 1.3 D3/gen_dwfc.f90 1.3 D3/incdrhoscf2.f90 1.3 D3/openfild3.f90 1.3 D3/print_clock_d3.f90 1.3 D3/psymd0rho.f90 1.3 D3/qstar_d3.f90 1.3 D3/read_ef.f90 1.3 D3/set_efsh.f90 1.3 D3/set_sym_irr.f90 1.3 D3/sgama_d3.f90 1.3 D3/solve_linter_d3.f90 1.3 D3/stop_d3.f90 1.3 D3/writed3dyn_5.f90 1.3 Gamma/allocate_fft.f90 1.4 Gamma/atomic_rho.f90 1.4 Gamma/c_bands.f90 1.4 Gamma/cg_readin.f90 1.5 Gamma/cg_setup.f90 1.4 Gamma/cgsolve.f90 1.5 Gamma/d2ion.f90 1.5 Gamma/data_structure_para.f90 1.4 Gamma/dielec.f90 1.5 Gamma/drhodv.f90 1.3 Gamma/dvpsi_e.f90 1.4 Gamma/dvpsi_kb.f90 1.4 Gamma/dynmatcc.f90 1.4 Gamma/electrons.f90 1.4 Gamma/fake.f90 1.4 Gamma/force_us.f90 1.4 Gamma/ggen.f90 1.4 Gamma/mix_rho.f90 1.4 Gamma/newd.f90 1.4 Gamma/pw_dot.f90 1.3 Gamma/pw_gemm.f90 1.4 Gamma/pwscf.f90 1.5 Gamma/raman.f90 1.5 Gamma/rdiaghg.f90 1.4 Gamma/read_file.f90 1.4 Gamma/regterg.f90 1.5 Gamma/rhod2vkb.f90 1.4 Gamma/rotate_wfc.f90 1.4 Gamma/set_rhoc.f90 1.4 Gamma/solve_e.f90 1.5 Gamma/solve_ph.f90 1.5 Gamma/stres_us.f90 1.4 Gamma/sum_band.f90 1.4 Gamma/v_of_rho.f90 1.4 Gamma/wfcinit.f90 1.4 Modules/cell_base.f90 1.3 Modules/constants.f90 1.2 Modules/io_base.f90 1.5 Modules/io_global.f90 1.3 Modules/mp_wave.f90 1.2 Modules/parser.f90 1.2 Modules/readpseudo.f90 1.2 PH/Makefile 1.9 PH/adddvepsi_us.f90 1.3 PH/addnlcc.f90 1.3 PH/bcast_ph_input.f90 1.3 PH/bcast_ph_input1.f90 1.3 PH/cgsolve_all.f90 1.3 PH/ch_psi_all.f90 1.3 PH/cinterpolate.f90 1.3 PH/compute_becalp.f90 1.3 PH/compute_drhous.f90 1.3 PH/compute_nldyn.f90 1.3 PH/compute_qdipol.f90 1.3 PH/d2ionq.f90 1.3 PH/davcio_drho.f90 1.3 PH/dielec.f90 1.4 PH/drho.f90 1.3 PH/drhodv.f90 1.3 PH/drhodvloc.f90 1.3 PH/drhodvnl.f90 1.3 PH/drhodvus.f90 1.3 PH/dvanqq.f90 1.3 PH/dvpsi_e.f90 1.6 PH/dynmat_us.f90 1.3 PH/dynmatcc.f90 1.3 PH/elphon.f90 1.3 PH/incdrhous.f90 1.3 PH/io_pattern.f90 1.3 PH/localdos.f90 1.3 PH/newdq.f90 1.4 PH/openfilq.f90 1.3 PH/phonon.f90 1.4 PH/phq_init.f90 1.4 PH/phq_readin.f90 1.4 PH/phq_recover.f90 1.3 PH/phq_setup.f90 1.5 PH/print_clock_ph.f90 1.3 PH/psymdvscf.f90 1.3 PH/psyme.f90 1.3 PH/punch_plot_e.f90 1.3 PH/punch_plot_ph.f90 1.3 PH/q2qstar_ph.f90 1.3 PH/set_drhoc.f90 1.3 PH/set_irr.f90 1.4 PH/set_irr_mode.f90 1.4 PH/set_irr_nosym.f90 1.4 PH/solve_e.f90 1.6 PH/solve_linter.f90 1.5 PH/star_q.f90 1.3 PH/stop_ph.f90 1.3 PH/sym_and_write_zue.f90 1.3 PH/zstar_eu.f90 1.5 PP/Makefile 1.11 PP/addusdens1d.f90 1.3 PP/average.f90 1.3 PP/cgracsc.f90 1.3 PP/chdens.f90 1.4 PP/do_postproc.f90 1.4 PP/dos.f90 1.3 PP/elf.f90 1.3 PP/ggen1d.f90 1.3 PP/local_dos.f90 1.4 PP/plan_avg.f90 1.3 PP/plot_io.f90 1.3 PP/plot_whole_cell.f90 1.3 PP/projected_dos.f90 1.3 PP/projwave.f90 1.4 PP/punch_band.f90 1.3 PP/punch_plot.f90 1.4 PP/start_postproc.f90 1.4 PP/stm.f90 1.3 PP/stop_pp.f90 1.3 PP/subtract_vxc.f90 1.3 PP/work_function.f90 1.3 PW/aainit.f90 1.3 PW/addusforce.f90 1.3 PW/allocate_fft.f90 1.3 PW/allowed.f90 1.3 PW/atomic_rho.f90 1.3 PW/atomic_wfc.f90 1.3 PW/bfgs.f90 1.3 PW/broadcast.f90 1.3 PW/c_bands.f90 1.3 PW/ccalbec.f90 1.3 PW/ccgdiagg.f90 1.3 PW/cdiagh.f90 1.3 PW/cdiaghg.f90 1.3 PW/cdiisg.f90 1.3 PW/cegterg.f90 1.3 PW/cft3.f90 1.3 PW/cft3s.f90 1.5 PW/cft_3.f90 1.6 PW/cft_fftw.f90 1.4 PW/cft_sgi.f90 1.4 PW/cft_sp.f90 1.4 PW/cft_sun.f90 1.4 PW/cft_t3e.f90 1.4 PW/cfts_3.f90 1.4 PW/cgather_sym.f90 1.3 PW/cgramg1.f90 1.3 PW/check.f90 1.4 PW/checkallsym.f90 1.3 PW/cinitcgg.f90 1.3 PW/clocks.f90 1.3 PW/coset.f90 1.3 PW/data_structure.f90 1.3 PW/davcio.f90 1.3 PW/delta_e.f90 1.3 PW/diropn.f90 1.4 PW/divide.f90 1.3 PW/divide_et_impera.f90 1.3 PW/dndepsilon.f90 1.4 PW/dndtau.f90 1.4 PW/dprojdepsilon.f90 1.3 PW/dprojdtau.f90 1.4 PW/dqvan2.f90 1.3 PW/dynamics.f90 1.5 PW/efermig.f90 1.3 PW/efermit.f90 1.3 PW/electrons.f90 1.4 PW/error.f90 1.3 PW/ewald.f90 1.3 PW/fft_scatter.f90 1.3 PW/force_cc.f90 1.3 PW/force_corr.f90 1.3 PW/force_ew.f90 1.3 PW/force_hub.f90 1.4 PW/force_lc.f90 1.3 PW/force_us.f90 1.3 PW/forces.f90 1.3 PW/gather.f90 1.3 PW/gen_at_dj.f90 1.3 PW/gen_at_dy.f90 1.3 PW/gen_us_dj.f90 1.3 PW/gen_us_dy.f90 1.3 PW/ggen.f90 1.3 PW/gk_sort.f90 1.3 PW/init_pool.f90 1.3 PW/init_us_1.f90 1.3 PW/input.f90 1.10 PW/interpolate.f90 1.3 PW/invmat.f90 1.3 PW/io_pot.f90 1.3 PW/ions.f90 1.3 PW/irrek.f90 1.3 PW/kpoint_grid.f90 1.3 PW/latgen.f90 1.3 PW/linmin.f90 1.3 PW/lsda_functionals.f90 1.3 PW/maximum.f90 1.3 PW/mix_pot.f90 1.3 PW/mix_rho.f90 1.4 PW/mode_group.f90 1.3 PW/move_ions.f90 1.3 PW/multable.f90 1.3 PW/n_plane_waves.f90 1.3 PW/new_ns.f90 1.4 PW/newd.f90 1.3 PW/orthoatwfc.f90 1.3 PW/poolbcast.f90 1.3 PW/poolextreme.f90 1.3 PW/poolrecover.f90 1.3 PW/poolreduce.f90 1.3 PW/poolscatter.f90 1.3 PW/potinit.f90 1.4 PW/print_clock_pw.f90 1.3 PW/psymrho.f90 1.3 PW/punch.f90 1.5 PW/pwscf.f90 1.4 PW/qvan2.f90 1.3 PW/random.f90 1.3 PW/read_conf_from_file.f90 1.3 PW/read_file.f90 1.3 PW/read_ncpp.f90 1.3 PW/readin.f90 1.3 PW/readnewvan.f90 1.3 PW/readvan.f90 1.3 PW/reduce.f90 1.3 PW/remove_atomic_rho.f90 1.3 PW/restart.f90 1.7 install/configure 1.9 PW/restart_from_file.f90 1.3 PW/restart_in_electrons.f90 1.3 PW/restart_in_ions.f90 1.3 PW/rgen.f90 1.3 PW/rho2zeta.f90 1.3 PW/rotate_wfc.f90 1.3 PW/saveall.f90 1.3 PW/scala_cdiag.f90 1.3 PW/scala_cdiaghg.f90 1.3 PW/scatter.f90 1.3 PW/seqopn.f90 1.3 PW/set_fft_dim.f90 1.3 PW/set_hubbard_l.f90 1.2 PW/set_kplusq.f90 1.3 PW/set_kup_and_kdw.f90 1.3 PW/set_pencils.f90 1.3 PW/set_rhoc.f90 1.3 PW/setup.f90 1.4 PW/setupkpt.f90 1.3 PW/sgam_at.f90 1.3 PW/sgama.f90 1.3 PW/sph_bes.f90 1.3 PW/startup.f90 1.4 PW/stop_pw.f90 1.3 PW/stres_cc.f90 1.3 PW/stres_ewa.f90 1.3 PW/stres_gradcorr.f90 1.3 PW/stres_har.f90 1.3 PW/stres_hub.f90 1.4 PW/stres_knl.f90 1.3 PW/stres_loc.f90 1.3 PW/stres_us.f90 1.3 PW/sum_band.f90 1.3 PW/sumkg.f90 1.3 PW/summary.f90 1.4 PW/tabd.f90 1.4 PW/update_pot.f90 1.3 PW/v_of_rho.f90 1.3 PW/vcsmd.f90 1.7 PW/vhpsi.f90 1.4 PW/vpack.f90 1.3 PW/wfcinit.f90 1.3 PW/which_dft.f90 1.3 PW/ylmr2.f90 1.3 flib/inv3.f90 1.3 flib/simpsn.f90 1.3 install/Make.alphaMPI 1.9 install/Make.beo_ifc 1.8 install/Make.beowulf 1.9 install/Make.hitachi 1.9 install/Make.ibmsp 1.8 install/Make.origin 1.10 install/Make.pc_lahey 1.1 install/Make.sunmpi 1.11 install/Make.t3e 1.9 pwtools/dynmat.f90 1.4 pwtools/lambda.f90 1.2 pwtools/matdyn.f90 1.3 pwtools/q2r.f90 1.3 pwtools/rigid.f90 1.5 upftools/any2upf.f90 1.2 upftools/cpmd2upf.f90 1.2 upftools/fhi2upf.f90 1.2 upftools/fpmd2upf.f90 1.2 upftools/nclib.f90 1.2 upftools/ncpp2upf.f90 1.2 upftools/oldcp2upf.f90 1.2 upftools/read_upf.f90 1.2 upftools/rrkj2upf.f90 1.2 upftools/uspp2upf.f90 1.2 upftools/vanderbilt.f90 1.2 upftools/vdb2upf.f90 1.2 upftools/write_upf.f90 1.2 | Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" bug in io_base fixed PARA => __PARA cinterpolate moved into interpolate |
2003-02-19 | |||
17:15 | dalcorso |
PP/Makefile
1.10 PP/do_postproc.f90 1.3 PP/local_dos.f90 1.3 PP/punch_plot.f90 1.3 | Introduced the possibility to plot |psi|^2 * sign(psi) for real wavefunctions at the Gamma point. (ADC) |
17:08 | dalcorso |
Makefile
1.12 | Modificate le istruzioni del tar per includere i .f e i .c. (ADC) |
2003-02-18 | |||
17:16 | giannozz |
install/Make.hitachi
1.8 install/Make.sunmpi 1.10 | Added forgotten -D__MPI |
2003-02-17 | |||
21:16 | giannozz |
CPV/fftw.f90
1.5 install/Make.cp.lnx.intel 1.10 | Same FFTW preprocessed names in CP and PW |
14:16 | dalcorso |
PH/dvqpsi_us.f90
1.3 PH/solve_linter.f90 1.4 PH/zstar_eu.f90 1.4 | Corrected bug: zstar_eu+ NLCC is working again. Thanks to C. Bungaro for noticing the problem. (ADC) |
2003-02-16 | |||
15:38 | cavazzon |
flib/reduce.f90
1.3 | include fpmd.h removed |
15:16 | cavazzon |
CPV/cell_module.f90
1.3 CPV/cplib.f90 1.7 CPV/cpr.f90 1.4 CPV/fftw.f90 1.4 CPV/para.f90 1.2 CPV/wrapper.f90 1.2 Modules/io_global.f90 1.2 clib/c_getenv.c 1.2 clib/cp.h 1.4 include/fpmd.h 1.4 include/machine.h 1.4 install/Make.cp.aix 1.6 install/Make.cp.alpha 1.7 install/Make.cp.alphasc 1.9 install/Make.cp.ibmsp 1.7 install/Make.cp.irix 1.6 install/Make.cp.lnx 1.6 install/Make.cp.lnx.intel 1.9 install/Make.cp.origin 1.5 install/Make.cp.qsw 1.7 install/Make.cp.sx5 1.5 install/Make.cp.t3e 1.5 | fpmd.h merged with machine.h and eliminated use of machine.h extended to CPV in place of compiler macro other minor changes |
09:41 | cavazzon |
clib/Makefile
1.4 flib/Makefile 1.5 install/Make.alpha 1.8 install/Make.alphaMPI 1.8 install/Make.beo_ifc 1.7 install/Make.beowulf 1.8 install/Make.cp.aix 1.5 install/Make.cp.alpha 1.6 install/Make.cp.alphasc 1.8 install/Make.cp.ibmsp 1.6 install/Make.cp.irix 1.5 install/Make.cp.lnx 1.5 install/Make.cp.lnx.intel 1.8 install/Make.cp.origin 1.4 install/Make.cp.qsw 1.6 install/Make.cp.sx5 1.4 install/Make.cp.t3e 1.4 install/Make.fujitsu 1.7 install/Make.hitachi 1.7 install/Make.ibm 1.6 install/Make.ibmsp 1.7 install/Make.origin 1.9 install/Make.pc_abs 1.8 install/Make.pc_ifc 1.8 install/Make.pc_pgi 1.9 install/Make.sun 1.8 install/Make.sunmpi 1.9 install/Make.sxcross 1.4 install/Make.t3e 1.8 | RANLIB removed, ar -> $(AR) |
2003-02-15 | |||
18:03 | giannozz |
INSTALL
1.5 configure 1.8 CPV/cplib.f90 1.6 CPV/input.f90 1.5 install/configure 1.8 PW/cft3s.f90 1.4 PW/cft_3.f90 1.5 PW/cft_fftw.f90 1.3 PW/cft_sgi.f90 1.3 PW/cft_sp.f90 1.3 PW/cft_sun.f90 1.3 PW/cft_t3e.f90 1.3 clib/fft_stick.c 1.3 install/Make.alpha 1.7 install/Make.alphaMPI 1.7 install/Make.beo_ifc 1.6 install/Make.beowulf 1.7 install/Make.cp.alpha 1.5 install/Make.cp.alphasc 1.7 install/Make.cp.ibmsp 1.5 install/Make.cp.lnx.intel 1.7 install/Make.cp.qsw 1.5 install/Make.hitachi 1.6 install/Make.origin 1.8 install/Make.pc_abs 1.7 install/Make.pc_ifc 1.7 install/Make.pc_pgi 1.8 install/Make.sunmpi 1.8 install/Make.t3e 1.7 install/sizeof.c 1.4 | FFTW, __FFTWDRV, __FFTW => __FFTW, piu' altre piccole modifiche |
2003-02-14 | |||
23:36 | cavazzon |
CPV/Makefile
1.8 D3/Makefile 1.8 Gamma/Makefile 1.7 PH/Makefile 1.8 PP/Makefile 1.9 PW/Makefile 1.7 flib/reduce.f90 1.2 include/fpmd.h 1.3 install/Make.alpha 1.6 install/Make.alphaMPI 1.6 install/Make.beo_ifc 1.5 install/Make.beowulf 1.6 install/Make.cp.aix 1.4 install/Make.cp.alpha 1.4 install/Make.cp.alphasc 1.6 install/Make.cp.ibmsp 1.4 install/Make.cp.irix 1.4 install/Make.cp.lnx 1.4 install/Make.cp.lnx.intel 1.6 install/Make.cp.origin 1.3 install/Make.cp.qsw 1.4 install/Make.cp.sx5 1.3 install/Make.cp.t3e 1.3 install/Make.fujitsu 1.6 install/Make.hitachi 1.5 install/Make.ibm 1.5 install/Make.ibmsp 1.6 install/Make.origin 1.7 install/Make.pc_abs 1.6 install/Make.pc_ifc 1.6 install/Make.pc_pgi 1.7 install/Make.sun 1.7 install/Make.sunmpi 1.7 install/Make.sxcross 1.3 install/Make.t3e 1.6 pwtools/Makefile 1.9 upftools/Makefile 1.4 | Makefiles and Make.sys files changed, now everywhere the linker is "LD" and the linker flags are "LDFLAGS" |
15:32 | giannozz |
CPV/fftw.f90
1.3 | oops... |
15:25 | giannozz |
CPV/Makefile
1.7 CPV/cprsub.f90 1.5 CPV/crayfft.f90 1.2 CPV/fftw.f90 1.2 CPV/ibmfft.f90 1.2 CPV/macdep.f90 1.4 install/Make.cp.aix 1.3 install/Make.cp.alpha 1.3 install/Make.cp.alphasc 1.5 install/Make.cp.ibmsp 1.3 install/Make.cp.irix 1.3 install/Make.cp.lnx 1.3 install/Make.cp.lnx.intel 1.5 install/Make.cp.origin 1.2 install/Make.cp.qsw 1.3 | Compilation error in cp fixed, some installation cleanup |
11:05 | giannozz |
install/Make.ibmsp
1.5 | Make.ibmsp updated |
10:31 | cavazzon |
install/Make.origin
1.6 | Machine files for origin system updated |
09:44 | giannozz |
CPV/cplib.f90
1.5 CPV/cprsub.f90 1.4 flib/erf.f90 1.3 install/Make.cp.lnx 1.2 install/Make.cp.lnx.intel 1.4 install/Make.pc_ifc 1.5 | erf/erfc/gauss confusion hopefully solved |
09:09 | cavazzon |
install/Make.cp.alphasc
1.4 install/Make.cp.qsw 1.2 install/Make.cp.t3e 1.2 | updated Make.sys files for alpha systems |
08:15 | giannozz |
Makefile
1.11 D3/Makefile 1.7 Gamma/Makefile 1.6 PH/Makefile 1.7 PP/Makefile 1.8 pwtools/Makefile 1.8 | Compilation error fixed |
2003-02-13 | |||
23:15 | cavazzon |
PW/simpson.f90
1.3 | forgot to remove simpson from PW dir carlo |
23:10 | cavazzon |
Makefile
1.10 CPV/Makefile 1.6 CPV/cplib.f90 1.4 CPV/cpr.f90 1.3 CPV/cprsub.f90 1.3 CPV/macdep.f90 1.3 CPV/restart.f90 1.5 CPV/sort.f90 1.2 Modules/cell_base.f90 1.2 PW/Makefile 1.6 PW/cft_3.f90 1.4 PW/erf.f90 1.3 PW/hpsort.f90 1.3 clib/fft_stick.c 1.2 flib/Makefile 1.4 flib/adjef.f90 1.2 flib/blas.f 1.2 flib/cgedi.f90 1.2 flib/cgefa.f90 1.2 flib/cp_oneover_v.f90 1.2 flib/dgemul.f90 1.2 flib/enthropy.f90 1.2 flib/erf.f90 1.2 flib/error.f90 1.4 flib/forceconv.f90 1.2 flib/geninv.f90 1.2 flib/indices.f90 1.2 flib/inv3.f90 1.2 flib/lapack.f 1.2 flib/miller.f90 1.2 flib/simpsn.f90 1.2 install/Make.alpha 1.5 install/Make.alphaMPI 1.5 install/Make.beo_ifc 1.4 install/Make.beowulf 1.5 install/Make.cp.aix 1.2 install/Make.cp.alpha 1.2 install/Make.cp.alphasc 1.3 install/Make.cp.ibmsp 1.2 install/Make.cp.irix 1.2 install/Make.cp.lnx.intel 1.3 install/Make.fpmd.aix 1.2 install/Make.fpmd.alpha 1.2 install/Make.fpmd.alphasc 1.3 install/Make.fpmd.ibmsp 1.3 install/Make.fpmd.irix 1.2 install/Make.fpmd.lnx.absoft 1.2 install/Make.fpmd.lnx.alpha 1.2 install/Make.fpmd.lnx.intel 1.2 install/Make.fpmd.lnx.pgi 1.5 install/Make.fpmd.origin 1.2 install/Make.fpmd.t3e 1.2 install/Make.fujitsu 1.5 install/Make.hitachi 1.4 install/Make.ibm 1.4 install/Make.ibmsp 1.4 install/Make.origin 1.5 install/Make.pc_abs 1.5 install/Make.pc_ifc 1.4 install/Make.pc_pgi 1.6 install/Make.sun 1.6 install/Make.sunmpi 1.6 install/Make.sxcross 1.2 install/Make.t3e 1.5 | 1) directory flib now contains only commons general pourpose subroutines,
all FPMD related subs moved back to FPMD directory.
2) All Make.fpmd... merged with Make.cp... and removed.
3) "use parameter .." added to all cft_3 subroutines .
4) hpsort.f90 erf.f90 simpson.f90 moved to flib . everything seem to compile fine, at least on IBM carlo |
18:03 | giannozz |
CPV/input.f90
1.4 | calculation of empty orbitals re-added (not sure it works properly) |
18:01 | giannozz |
Gamma/fake.f90
1.3 | Gamma updated to last changes |
17:59 | giannozz |
PH/Makefile
1.6 D3/Makefile 1.6 | Makefile updated |
2003-02-11 | |||
23:19 | cavazzon |
CPV/cell_module.f90
1.2 Modules/Makefile 1.5 Modules/cell_base.f90 1.1 clib/cp.h 1.3 | - new common module "cell_base.f90" containing basic
types and subroutines related to the simulation cell carlo |
21:52 | giannozz |
install/Make.sxcross
1.1 | [no log message] |
21:31 | giannozz |
configure
1.7 CPV/macdep.f90 1.2 install/configure 1.7 PW/cft3s.f90 1.3 PW/cft_3.f90 1.3 PW/cfts_3.f90 1.3 PW/good_fft_dimension.f90 1.3 PW/input.f90 1.9 clib/cp.h 1.2 include/machine.h 1.3 include/machine.h.README 1.2 install/Make.cp.sx5 1.2 | Support for nec sx6 (PW) |
12:48 | giannozz |
CPV/cplib.f90
1.3 CPV/input.f90 1.3 CPV/modules.f90 1.3 install/Make.cp.lnx.intel 1.2 | pseudo_dir implemented |
2003-02-10 | |||
16:29 | giannozz |
pwtools/q2r.f90
1.2 | better checks for q2r |
14:44 | giannozz |
CPV/cpr.f90
1.2 CPV/cprsub.f90 1.2 PH/solve_e.f90 1.5 include/machine.h 1.2 install/Make.cp.lnx.intel 1.1 install/Make.sun 1.5 install/Make.sunmpi 1.5 | Sun, intel+linux+CP, misc |
08:58 | degironc |
PP/projwave.f90
1.3 PW/Makefile 1.5 PW/allocate_nlpot.f90 1.4 PW/d_matrix.f90 1.3 PW/dndepsilon.f90 1.3 PW/dndtau.f90 1.3 PW/dprojdtau.f90 1.3 PW/electrons.f90 1.3 PW/force_hub.f90 1.3 PW/init_ns.f90 1.3 PW/mix_rho.f90 1.3 PW/new_ns.f90 1.3 PW/potinit.f90 1.3 PW/pwcom.f90 1.5 PW/restart.f90 1.6 PW/set_hubbard_l.f90 1.1 PW/setup.f90 1.3 PW/stres_hub.f90 1.3 PW/tabd.f90 1.3 PW/vhpsi.f90 1.3 | 10 feb 2003 lda+u stuff modified in order to work also for non-d localized orbitals. Hubbard_l=0,1,2,3 are now possible. It has been tested that calculations done for Hubbard_l=2 are reproduced. More testing on non-d material needed. SdG + Gabriele Balducci |
2003-02-07 | |||
16:04 | giannozz |
D3/Makefile
1.5 D3/allocate_d3.f90 1.2 D3/bcast_d3_input.f90 1.2 D3/ch_psi_all2.f90 1.2 D3/close_open.f90 1.2 D3/d0rhod2v.f90 1.2 D3/d2mxc.f90 1.2 D3/d3_exc.f90 1.2 D3/d3_init.f90 1.2 D3/d3_readin.f90 1.2 D3/d3_recover.f90 1.2 D3/d3_setup.f90 1.2 D3/d3_summary.f90 1.2 D3/d3_symdyn.f90 1.2 D3/d3_symdynph.f90 1.2 D3/d3_valence.f90 1.2 D3/d3com.f90 1.3 D3/d3dyn_cc.f90 1.2 D3/d3ionq.f90 1.2 D3/d3matrix.f90 1.3 D3/d3toten.f90 1.3 D3/d3vrho.f90 1.2 D3/davcio_drho2.f90 1.2 D3/dpsi_corr.f90 1.2 D3/dpsidpsidv.f90 1.2 D3/dpsidvdpsi.f90 1.2 D3/dqrhod2v.f90 1.2 D3/drho_cc.f90 1.2 D3/drho_drc.f90 1.2 D3/drhod2v.f90 1.2 D3/dvdpsi.f90 1.2 D3/dvscf.f90 1.2 D3/gen_dpdvp.f90 1.2 D3/gen_dwfc.f90 1.2 D3/incdrhoscf2.f90 1.2 D3/openfild3.f90 1.2 D3/print_clock_d3.f90 1.2 D3/psymd0rho.f90 1.2 D3/qstar_d3.f90 1.2 D3/read_ef.f90 1.2 D3/rotate_and_add_d3.f90 1.2 D3/set_d3irr.f90 1.2 D3/set_efsh.f90 1.2 D3/set_sym_irr.f90 1.2 D3/sgama_d3.f90 1.2 D3/solve_linter_d3.f90 1.2 D3/stop_d3.f90 1.2 D3/sym_def1.f90 1.2 D3/symd0rho.f90 1.2 D3/trntnsc_3.f90 1.2 D3/w_1gauss.f90 1.2 D3/write_aux.f90 1.2 D3/write_d3dyn.f90 1.2 D3/write_igk.f90 1.2 D3/writed3dyn_5.f90 1.2 Gamma/Makefile 1.5 Gamma/a_h.f90 1.3 Gamma/add_vuspsi.f90 1.3 Gamma/addusdens.f90 1.3 Gamma/allocate_fft.f90 1.3 Gamma/allocate_wfc.f90 1.3 Gamma/atomic_rho.f90 1.3 Gamma/c_bands.f90 1.3 Gamma/cg_readin.f90 1.4 Gamma/cg_setup.f90 1.3 Gamma/cgcom.f90 1.3 Gamma/cgsolve.f90 1.4 Gamma/d2ion.f90 1.4 Gamma/data_structure_para.f90 1.3 Gamma/data_structure_scal.f90 1.3 Gamma/dgcxc.f90 1.3 Gamma/dgcxc_spin.f90 1.3 Gamma/dgradcorr.f90 1.3 Gamma/dielec.f90 1.4 Gamma/dmxc.f90 1.3 Gamma/dvpsi_e.f90 1.3 Gamma/dvpsi_kb.f90 1.3 Gamma/dyndiar.f90 1.4 Gamma/dynmat_init.f90 1.3 Gamma/dynmatcc.f90 1.3 Gamma/electrons.f90 1.3 Gamma/force_us.f90 1.3 Gamma/generate_dynamical_matrix.f90 1.3 Gamma/generate_effective_charges.f90 1.3 Gamma/ggen.f90 1.3 Gamma/gradcorr.f90 1.3 Gamma/h_h.f90 1.3 Gamma/h_psi.f90 1.3 Gamma/init_run.f90 1.3 Gamma/interpolate.f90 1.3 Gamma/mix_rho.f90 1.3 Gamma/newd.f90 1.3 Gamma/pw_gemm.f90 1.3 Gamma/pwscf.f90 1.4 Gamma/raman.f90 1.4 Gamma/rdiaghg.f90 1.3 Gamma/read_file.f90 1.3 Gamma/regterg.f90 1.4 Gamma/rhod2vkb.f90 1.3 Gamma/rotate_wfc.f90 1.3 Gamma/s_psi.f90 1.3 Gamma/set_rhoc.f90 1.3 Gamma/setlocal.f90 1.3 Gamma/solve_e.f90 1.4 Gamma/solve_ph.f90 1.4 Gamma/stres_us.f90 1.3 Gamma/sum_band.f90 1.3 Gamma/v_of_rho.f90 1.3 Gamma/vloc_psi.f90 1.3 Gamma/wfcinit.f90 1.3 Gamma/writedyn.f90 1.4 PH/Makefile 1.5 PH/add_zstar_ue.f90 1.2 PH/addcore.f90 1.2 PH/adddvepsi_us.f90 1.2 PH/adddvscf.f90 1.2 PH/addnlcc.f90 1.2 PH/addusdbec.f90 1.2 PH/addusddens.f90 1.2 PH/addusddense.f90 1.2 PH/addusdynmat.f90 1.3 PH/addusldos.f90 1.2 PH/allocate_part.f90 1.2 PH/allocate_phq.f90 1.4 PH/bcast_ph_input.f90 1.2 PH/bcast_ph_input1.f90 1.2 PH/cg_psi.f90 1.2 PH/cgsolve_all.f90 1.2 PH/ch_psi_all.f90 1.2 PH/cinterpolate.f90 1.2 PH/compute_alphasum.f90 1.2 PH/compute_becalp.f90 1.2 PH/compute_becsum.f90 1.2 PH/compute_drhous.f90 1.2 PH/compute_dvloc.f90 1.2 PH/compute_nldyn.f90 1.2 PH/compute_qdipol.f90 1.2 PH/compute_weight.f90 1.2 PH/d2ionq.f90 1.2 PH/davcio_drho.f90 1.2 PH/dgcxc.f90 1.2 PH/dgcxc_spin.f90 1.2 PH/dgradcorr.f90 1.2 PH/dielec.f90 1.3 PH/dmxc.f90 1.2 PH/dmxc_spin.f90 1.2 PH/drho.f90 1.2 PH/drhodv.f90 1.2 PH/drhodvloc.f90 1.2 PH/drhodvnl.f90 1.2 PH/drhodvus.f90 1.2 PH/dv_of_drho.f90 1.2 PH/dvanqq.f90 1.2 PH/dvpsi_e.f90 1.5 PH/dvqpsi_us.f90 1.2 PH/dvqpsi_us_only.f90 1.2 PH/dyndia.f90 1.2 PH/dynmat0.f90 1.2 PH/dynmat_us.f90 1.2 PH/dynmatcc.f90 1.2 PH/dynmatrix.f90 1.3 PH/ef_shift.f90 1.2 PH/elph.f90 1.2 PH/elphon.f90 1.2 PH/h_psiq.f90 1.2 PH/incdrhoscf.f90 1.2 PH/incdrhous.f90 1.2 PH/io_pattern.f90 1.2 PH/localdos.f90 1.2 PH/newdq.f90 1.3 PH/openfilq.f90 1.2 PH/phcom.f90 1.4 PH/phonon.f90 1.3 PH/phq_init.f90 1.3 PH/phq_readin.f90 1.3 PH/phq_recover.f90 1.2 PH/phq_setup.f90 1.4 PH/phq_summary.f90 1.2 PH/phqscf.f90 1.2 PH/print_clock_ph.f90 1.2 PH/psymdvscf.f90 1.2 PH/psyme.f90 1.2 PH/punch_plot_e.f90 1.2 PH/punch_plot_ph.f90 1.2 PH/q2qstar_ph.f90 1.2 PH/random_matrix.f90 1.2 PH/rotate_and_add_dyn.f90 1.2 PH/set_drhoc.f90 1.2 PH/set_irr.f90 1.3 PH/set_irr_mode.f90 1.3 PH/set_irr_nosym.f90 1.3 PH/setlocq.f90 1.2 PH/setqmod.f90 1.2 PH/setup_dgc.f90 1.2 PH/smallgq.f90 1.2 PH/solve_e.f90 1.4 PH/solve_linter.f90 1.3 PH/star_q.f90 1.2 PH/stop_ph.f90 1.2 PH/sym_and_write_zue.f90 1.2 PH/sym_def.f90 1.2 PH/symdvscf.f90 1.2 PH/symdyn_munu.f90 1.2 PH/symdynph_gq.f90 1.2 PH/syme.f90 1.2 PH/symz.f90 1.2 PH/tra_write_matrix.f90 1.2 PH/trntnsc.f90 1.2 PH/write_dyn_on_file.f90 1.2 PH/write_epsilon_and_zeu.f90 1.2 PH/write_matrix.f90 1.2 PH/zstar_eu.f90 1.3 PP/Makefile 1.7 PP/addusdens1d.f90 1.2 PP/average.f90 1.2 PP/avmain.f90 1.2 PP/bands.f90 1.2 PP/cgracsc.f90 1.2 PP/chdens.f90 1.3 PP/chmain.f90 1.2 PP/do_postproc.f90 1.2 PP/dos.f90 1.2 PP/dosg.f90 1.2 PP/dost.f90 1.2 PP/elf.f90 1.2 PP/ggen1d.f90 1.2 PP/local_dos.f90 1.2 PP/local_dos1d.f90 1.2 PP/plan_avg.f90 1.2 PP/plot_io.f90 1.2 PP/plot_whole_cell.f90 1.2 PP/plotrho.f90 1.3 PP/postproc.f90 1.2 PP/projected_dos.f90 1.2 PP/projwave.f90 1.2 PP/projwfc.f90 1.2 PP/punch_band.f90 1.2 PP/punch_plot.f90 1.2 PP/start_postproc.f90 1.3 PP/stm.f90 1.2 PP/stop_pp.f90 1.2 PP/subtract_vxc.f90 1.2 PP/voromain.f90 1.2 PP/voronoy.f90 1.2 PP/work_function.f90 1.2 PP/xsf.f90 1.2 PW/Makefile 1.4 PW/aainit.f90 1.2 PW/add_vuspsi.f90 1.2 PW/addusdens.f90 1.2 PW/addusforce.f90 1.2 PW/addusstress.f90 1.2 PW/allocate.f90 1.2 PW/allocate_fft.f90 1.2 PW/allocate_locpot.f90 1.2 PW/allocate_nlpot.f90 1.3 PW/allocate_wfc.f90 1.2 PW/allowed.f90 1.2 PW/atomic_rho.f90 1.2 PW/atomic_wfc.f90 1.2 PW/bachel.f90 1.2 PW/bfgs.f90 1.2 PW/broadcast.f90 1.2 PW/c_bands.f90 1.2 PW/c_gemm.f90 1.2 PW/ccalbec.f90 1.2 PW/ccgdiagg.f90 1.2 PW/cdiagh.f90 1.2 PW/cdiaghg.f90 1.2 PW/cdiisg.f90 1.2 PW/cegterg.f90 1.2 PW/cft.f90 1.2 PW/cft3.f90 1.2 PW/cft3s.f90 1.2 PW/cft_3.f90 1.2 PW/cft_fftw.f90 1.2 PW/cft_sgi.f90 1.2 PW/cft_sp.f90 1.2 PW/cft_sun.f90 1.2 PW/cft_t3e.f90 1.2 PW/cfts_3.f90 1.2 PW/cgather_sym.f90 1.2 PW/cgramg1.f90 1.2 PW/check.f90 1.3 PW/checkallsym.f90 1.2 PW/checksym.f90 1.2 PW/cinitcgg.f90 1.2 PW/clocks.f90 1.2 PW/constrain.f90 1.2 PW/conv_to_num.f90 1.2 PW/coset.f90 1.2 PW/cryst_to_car.f90 1.2 PW/cubicsym.f90 1.2 PW/d_matrix.f90 1.2 PW/data_structure.f90 1.2 PW/date_and_tim.f90 1.2 PW/davcio.f90 1.2 PW/delta_e.f90 1.2 PW/deriv_drhoc.f90 1.2 PW/diropn.f90 1.3 PW/divide.f90 1.2 PW/divide_et_impera.f90 1.2 PW/dndepsilon.f90 1.2 PW/dndtau.f90 1.2 PW/dprojdepsilon.f90 1.2 PW/dprojdtau.f90 1.2 PW/dqvan2.f90 1.2 PW/drhoc.f90 1.2 PW/dsum.f90 1.2 PW/dvloc_of_g.f90 1.2 PW/dylmr2.f90 1.2 PW/dynamics.f90 1.4 PW/efermig.f90 1.2 PW/efermit.f90 1.2 PW/electrons.f90 1.2 PW/eqvect.f90 1.2 PW/erf.f90 1.2 PW/error.f90 1.2 PW/error_handler.f90 1.2 PW/estimate.f90 1.2 PW/ewald.f90 1.2 PW/fft_scatter.f90 1.2 PW/fftw.f90 1.2 PW/force_cc.f90 1.2 PW/force_corr.f90 1.2 PW/force_ew.f90 1.2 PW/force_hub.f90 1.2 PW/force_lc.f90 1.2 PW/force_us.f90 1.2 PW/forces.f90 1.2 PW/funct.f90 1.2 PW/functionals.f90 1.2 PW/g_psi.f90 1.2 PW/g_psi_mod.f90 1.2 PW/gather.f90 1.2 PW/gen_at_dj.f90 1.2 PW/gen_at_dy.f90 1.2 PW/gen_us_dj.f90 1.2 PW/gen_us_dy.f90 1.2 PW/ggen.f90 1.2 PW/gk_sort.f90 1.2 PW/good_fft_dimension.f90 1.2 PW/gradcorr.f90 1.2 PW/gweights.f90 1.2 PW/h_1psi.f90 1.2 PW/h_psi.f90 1.2 PW/hexsym.f90 1.2 PW/hinit0.f90 1.2 PW/hinit1.f90 1.2 PW/hpsort.f90 1.2 PW/init_ns.f90 1.2 PW/init_pool.f90 1.2 PW/init_run.f90 1.2 PW/init_us_1.f90 1.2 PW/init_us_2.f90 1.2 PW/init_vloc.f90 1.2 PW/input.f90 1.8 PW/interpolate.f90 1.2 PW/invmat.f90 1.2 PW/io_pot.f90 1.2 PW/ions.f90 1.2 PW/irrek.f90 1.2 PW/iweights.f90 1.2 PW/kpoint_grid.f90 1.2 PW/latgen.f90 1.2 PW/lchk_tauxk.f90 1.2 PW/linmin.f90 1.2 PW/lsda_functionals.f90 1.2 PW/maximum.f90 1.2 PW/mix_pot.f90 1.2 PW/mix_rho.f90 1.2 PW/mode_group.f90 1.2 PW/move_ions.f90 1.2 PW/multable.f90 1.2 PW/n_plane_waves.f90 1.2 PW/new_ns.f90 1.2 PW/newd.f90 1.2 PW/openfil.f90 1.2 PW/ortho.f90 1.2 PW/orthoatwfc.f90 1.2 PW/para.f90 1.3 PW/pencils.f90 1.2 PW/poolbcast.f90 1.2 PW/poolextreme.f90 1.2 PW/poolrecover.f90 1.2 PW/poolreduce.f90 1.2 PW/poolscatter.f90 1.2 PW/potinit.f90 1.2 PW/print_clock_pw.f90 1.2 PW/psymrho.f90 1.2 PW/punch.f90 1.4 PW/pwcom.f90 1.4 PW/pwscf.f90 1.3 PW/qvan2.f90 1.2 PW/random.f90 1.2 PW/read_conf_from_file.f90 1.2 PW/read_file.f90 1.2 PW/read_ncpp.f90 1.2 PW/read_pseudo.f90 1.2 PW/readin.f90 1.2 PW/readnewvan.f90 1.2 PW/readvan.f90 1.2 PW/recips.f90 1.2 PW/reduce.f90 1.2 PW/remove_atomic_rho.f90 1.2 PW/restart.f90 1.5 PW/restart_from_file.f90 1.2 PW/restart_in_electrons.f90 1.2 PW/restart_in_ions.f90 1.2 PW/rgen.f90 1.2 PW/rho2zeta.f90 1.2 PW/rotate_wfc.f90 1.2 PW/ruotaijk.f90 1.2 PW/s_1psi.f90 1.2 PW/s_axis_to_ca.f90 1.2 PW/s_gemm.f90 1.2 PW/s_psi.f90 1.2 PW/save_in_cbands.f90 1.2 PW/save_in_electrons.f90 1.2 PW/save_in_ions.f90 1.2 PW/saveall.f90 1.2 PW/scala_cdiag.f90 1.2 PW/scala_cdiaghg.f90 1.2 PW/scala_utils.f90 1.2 PW/scale_h.f90 1.2 PW/scatter.f90 1.2 PW/scnds.f90 1.3 PW/scopy_t3e.f90 1.2 PW/seqopn.f90 1.2 PW/set_fft_dim.f90 1.2 PW/set_kplusq.f90 1.2 PW/set_kup_and_kdw.f90 1.2 PW/set_pencils.f90 1.2 PW/set_rhoc.f90 1.2 PW/set_vrs.f90 1.2 PW/setlocal.f90 1.2 PW/setqf.f90 1.2 PW/setup.f90 1.2 PW/setupkpt.f90 1.2 PW/setv.f90 1.2 PW/sgam_at.f90 1.2 PW/sgam_ph.f90 1.2 PW/sgama.f90 1.2 PW/show_memory.f90 1.2 PW/simpson.f90 1.2 PW/smallg_q.f90 1.2 PW/sph_bes.f90 1.2 PW/startup.f90 1.3 PW/stop_pw.f90 1.2 PW/stres_cc.f90 1.2 PW/stres_ewa.f90 1.2 PW/stres_gradcorr.f90 1.2 PW/stres_har.f90 1.2 PW/stres_hub.f90 1.2 PW/stres_knl.f90 1.2 PW/stres_loc.f90 1.2 PW/stres_us.f90 1.2 PW/stress.f90 1.2 PW/struct_fact.f90 1.2 PW/sum_band.f90 1.2 PW/sumkg.f90 1.2 PW/sumkt.f90 1.2 PW/summary.f90 1.3 PW/swap.f90 1.2 PW/symrho.f90 1.2 PW/symtns.f90 1.2 PW/symvect.f90 1.2 PW/tabd.f90 1.2 PW/trntns.f90 1.2 PW/trnvecc.f90 1.2 PW/trnvect.f90 1.2 PW/tweights.f90 1.2 PW/update_pot.f90 1.2 PW/updathes.f90 1.2 PW/upf_to_internal.f90 1.2 PW/usnldiag.f90 1.2 PW/v_of_rho.f90 1.2 PW/vcsmd.f90 1.6 PW/vcsubs.f90 1.2 PW/vhpsi.f90 1.2 PW/vloc_of_g.f90 1.2 PW/volume.f90 1.2 PW/vpack.f90 1.2 PW/w0gauss.f90 1.2 PW/w1gauss.f90 1.2 PW/wfcinit.f90 1.2 PW/wgauss.f90 1.2 PW/which_dft.f90 1.2 PW/write_config_to_file.f90 1.2 PW/write_ns.f90 1.2 PW/ylmr2.f90 1.2 install/Make.beowulf 1.4 install/Make.pc_pgi 1.5 pwtools/Makefile 1.7 | module allocate, calls to mallocate, mfree removed pointers replaced by allocatable whenever possible |
15:33 | cavazzon |
install/Make.cp.alphasc
1.2 install/Make.fpmd.alphasc 1.2 | - small changes in Machine file for AlphaSuperCluster carlo |
18:28 | tag pw-1-2-0 added | ||
2003-02-06 | |||
18:28 | giannozz |
D3/d3com.f90
1.2 PW/allocate_nlpot.f90 1.2 PW/pwcom.f90 1.3 | pgi fixes, output of examples updated |
2003-02-03 | |||
13:55 | giannozz |
CPV/Makefile
1.5 flib/work.pcl 1.2 | tag pw-1-2-0 (un'altra volta...) |
13:48 | dalcorso |
PH/dvpsi_e.f90
1.4 PH/phq_setup.f90 1.3 | Corretto un bug nella costante dielettrica con potenziali solo locali. (ADC) |
10:57 | giannozz |
PW/input.f90
1.7 | Argh, noinv usata senza mai essere stata inizializzata... |
09:03 | cavazzon |
PW/punch.f90
1.3 | - back to the previous punch carlo |
08:32 | cavazzon |
Modules/io_base.f90
1.4 PW/punch.f90 1.2 include/fpmd.h 1.2 | - more comments, docs and examples carlo |
2003-02-02 | |||
18:22 | giannozz |
install/Make.cp.aix
1.1 install/Make.cp.alpha 1.1 install/Make.cp.alphasc 1.1 install/Make.cp.ibmsp 1.1 install/Make.cp.irix 1.1 install/Make.cp.lnx 1.1 install/Make.cp.origin 1.1 install/Make.cp.qsw 1.1 install/Make.cp.sx5 1.1 install/Make.cp.t3e 1.1 install/Make.cpv.aix 1.2 install/Make.cpv.alpha 1.2 install/Make.cpv.alphasc 1.2 install/Make.cpv.ibmsp 1.3 install/Make.cpv.irix 1.2 install/Make.cpv.lnx.absoft 1.2 install/Make.cpv.lnx.intel 1.3 install/Make.cpv.lnx.pgi 1.2 install/Make.cpv.origin 1.2 install/Make.cpv.qsw 1.2 install/Make.cpv.sx5 1.2 install/Make.cpv.t3e 1.2 | [no log message] |
18:13 | giannozz |
INSTALL
1.4 Makefile 1.9 | ancora piccole correzioni |
17:52 | giannozz |
INSTALL
1.3 Makefile 1.8 README 1.9 configure 1.6 CPV/cplib.f90 1.2 CPV/read_pseudo.f90 1.3 install/configure 1.6 | CP + UPF bug fixed, examples updated, name cpv changed to cp, etc etc |
2003-02-01 | |||
12:01 | giannozz |
README
1.8 configure 1.5 install/configure 1.5 CPV/modules.f90 1.2 CPV/read_pseudo.f90 1.2 CPV/restart.f90 1.4 PW/dynamics.f90 1.3 | cpv: added check on dimension of pseudopotential arrays, temporarily removed check on gamma_only, configure and cp_examples fixed |
2003-01-29 | |||
16:28 | degironc |
PW/input.f90
1.6 PW/summary.f90 1.2 PW/vcsmd.f90 1.5 | ultime (?) modifiche ai defaul e alle scritture vcsmd |
14:49 | degironc |
PW/input.f90
1.5 | in input.f90 use constants, only : pi |
14:44 | degironc |
PW/input.f90
1.4 | default piu accurato per wmass |
14:32 | giannozz |
Makefile
1.7 Gamma/Makefile 1.4 Modules/Makefile 1.4 | ancora makefiles... |
14:29 | degironc |
PW/input.f90
1.3 PW/vcsmd.f90 1.4 | 1) piu informazione scritta quando la minimizzazione con la cella arriva in fondo 2) un default (non troppo accurato) per wmass (massa della cella) e stato introdotto |
14:04 | giannozz |
README
1.7 D3/d3matrix.f90 1.2 Gamma/cgsolve.f90 1.3 Gamma/d2ion.f90 1.3 Gamma/dielec.f90 1.3 Gamma/dyndiar.f90 1.3 Gamma/macro.f90 1.3 Gamma/raman.f90 1.3 Gamma/regterg.f90 1.3 Gamma/solve_e.f90 1.3 Gamma/solve_ph.f90 1.3 Gamma/writedyn.f90 1.3 PW/check.f90 1.2 PW/startup.f90 1.2 | Le virgolette '' confondono certi compilatori ... |
12:33 | degironc |
Makefile
1.6 PW/vcsmd.f90 1.3 install/Make.pc_ifc 1.3 | last (but not least) minute changes |
10:05 | degironc |
pwtools/rigid.f90
1.4 | non scrive piu i commenti su Gmega e diagonal term nel programmetto delle costatnti interatomiche |
09:37 | giannozz |
README
1.6 D3/d3toten.f90 1.2 Gamma/pwscf.f90 1.3 PH/phonon.f90 1.2 PP/start_postproc.f90 1.2 PW/pwscf.f90 1.2 | Ultimi dettagli, 1.2.0 |
08:26 | degironc |
PW/diropn.f90
1.2 PW/dynamics.f90 1.2 PW/vcsmd.f90 1.2 | qualche formattazione piu leggibile +
nel caso a cella variabile se la simulazione comincia da
scratch vengono cancellati eventuali files preesistenti
(e, eal, ave, avec, p, tv) vengono cancellati emettendo
dei warning. stefano |
08:17 | degironc |
PP/plotrho.f90
1.2 | formattazione piu` leggibile qui e la |
2003-01-28 | |||
23:25 | cavazzon |
flib/error.f90
1.3 | - more comments - behaviour of some variables changed for compliance to other codes carlo |
20:21 | giannozz |
README
1.5 Gamma/cg_readin.f90 1.3 PW/restart.f90 1.4 | Minor things |
18:47 | giannozz |
PP/Makefile
1.6 PP/chdens.f90 1.2 PP/plot_whole_cell.f90 1.1 PP/xsf.f90 1.1 | New chdens from Tone |
12:28 | giannozz |
D3/intel.pcl
1.2 Gamma/a_h.f90 1.2 Gamma/add_vuspsi.f90 1.2 Gamma/addusdens.f90 1.2 Gamma/allocate_fft.f90 1.2 Gamma/allocate_wfc.f90 1.2 Gamma/atomic_rho.f90 1.2 Gamma/c_bands.f90 1.2 Gamma/cg_readin.f90 1.2 Gamma/cg_setup.f90 1.2 Gamma/cg_setupdgc.f90 1.2 Gamma/cg_summary.f90 1.2 Gamma/cgcom.f90 1.2 Gamma/cgsolve.f90 1.2 Gamma/d2ion.f90 1.2 Gamma/data_structure_para.f90 1.2 Gamma/data_structure_scal.f90 1.2 Gamma/dgcxc.f90 1.2 Gamma/dgcxc_spin.f90 1.2 Gamma/dgradcorr.f90 1.2 Gamma/dielec.f90 1.2 Gamma/dmxc.f90 1.2 Gamma/drhodv.f90 1.2 Gamma/dvb_cc.f90 1.2 Gamma/dvpsi_e.f90 1.2 Gamma/dvpsi_kb.f90 1.2 Gamma/dyndiar.f90 1.2 Gamma/dynmat_init.f90 1.2 Gamma/dynmatcc.f90 1.2 Gamma/electrons.f90 1.2 Gamma/fake.f90 1.2 Gamma/find_equiv_sites.f90 1.2 Gamma/force_us.f90 1.2 Gamma/gamma.f90 1.2 Gamma/generate_dynamical_matrix.f90 1.2 Gamma/generate_effective_charges.f90 1.2 Gamma/ggen.f90 1.2 Gamma/gradcorr.f90 1.2 Gamma/h_h.f90 1.2 Gamma/h_psi.f90 1.2 Gamma/init_run.f90 1.2 Gamma/intel.pcl 1.2 Gamma/interpolate.f90 1.2 Gamma/macro.f90 1.2 Gamma/mix_rho.f90 1.2 Gamma/newd.f90 1.2 Gamma/pw_dot.f90 1.2 Gamma/pw_gemm.f90 1.2 Gamma/pwscf.f90 1.2 Gamma/raman.f90 1.2 Gamma/rbecmod.f90 1.2 Gamma/rdiaghg.f90 1.2 Gamma/read_file.f90 1.2 Gamma/regterg.f90 1.2 Gamma/rhod2vkb.f90 1.2 Gamma/rotate_wfc.f90 1.2 Gamma/s_psi.f90 1.2 Gamma/set_rhoc.f90 1.2 Gamma/setlocal.f90 1.2 Gamma/solve_e.f90 1.2 Gamma/solve_ph.f90 1.2 Gamma/stres_us.f90 1.2 Gamma/sum_band.f90 1.2 Gamma/v_of_rho.f90 1.2 Gamma/vloc_psi.f90 1.2 Gamma/wfcinit.f90 1.2 Gamma/writedyn.f90 1.2 Gamma/zvscal.f90 1.2 Modules/intel.pcl 1.2 PH/intel.pcl 1.3 PP/intel.pcl 1.2 PW/intel.pcl 1.2 pwtools/dynmat.f90 1.3 pwtools/intel.pcl 1.2 pwtools/rigid.f90 1.3 | Manuale, dynmat.f90, copyright, misc |
12:27 | dalcorso |
PH/dvpsi_e.f90
1.3 | Corretto il bug introdotto con le ultime modifiche che dava problemi con zue. Scusate l'inconveniente. (ADC) |
2003-01-27 | |||
23:07 | cavazzon |
Makefile
1.5 CPV/Makefile 1.4 CPV/restart.f90 1.3 Modules/io_base.f90 1.3 PW/restart.f90 1.3 PW/scnds.f90 1.2 clib/Makefile 1.3 install/Make.fpmd.lnx.pgi 1.4 install/sizeof.c 1.3 | - variable gamma_only added to restart file - Make.fpmd.lnx.pgi compatible with cpv - fix for PW/scnds.f90 with PGI compiler carlo |
18:05 | giannozz |
D3/Makefile
1.4 PH/Makefile 1.4 PP/Makefile 1.5 PW/Makefile 1.3 pwtools/Makefile 1.6 upftools/Makefile 1.3 | More manual updates |
17:06 | cavazzon |
install/Make.fpmd.lnx.pgi
1.3 | - Settings for CINECA and ICTP Beowulfs carlo |
16:43 | cavazzon |
install/sizeof.c
1.2 | - small fix for system with FFTW carlo |
16:42 | degironc |
PH/allocate_phq.f90
1.3 PH/intel.pcl 1.2 PH/phcom.f90 1.3 PH/phq_setup.f90 1.2 PH/set_irr.f90 1.2 PH/set_irr_mode.f90 1.2 PH/set_irr_nosym.f90 1.2 PH/solve_e.f90 1.3 | in phcom.f90 introdotta variabile max_irr_dim (diemsione massima concessa per le rapresentazioni irriducibili) |
2003-01-26 | |||
22:39 | cavazzon |
CPV/Makefile
1.3 CPV/input.f90 1.2 CPV/restart.f90 1.2 Modules/Makefile 1.3 Modules/constants.f90 1.1 PW/pwcom.f90 1.2 flib/error.f90 1.2 install/Make.cpv.ibmsp 1.2 install/Make.fpmd.ibmsp 1.2 pseudo/H.fpmd.UPF 1.1 pseudo/N.BLYP.UPF 1.1 pseudo/O.BLYP.UPF 1.1 upftools/Makefile 1.2 upftools/fpmd2upf.f90 1.1 | - many small changes ( comments and standartd output layout )
- some new pseudo
- some new cp_examples
- NEW shared module constants, this is the merge of FPMD and PW constants module
- NEW fpmd2upf pseudo converter (from fpmd format to upf ) carlo |
18:25 | giannozz |
INSTALL
1.2 README 1.4 install/Make.ibm 1.3 install/Make.ibmsp 1.3 pwtools/Makefile 1.5 | Manual added and (partially) updated |
2003-01-25 | |||
18:05 | giannozz |
INSTALL
1.1 Makefile 1.4 PROBLEMI 1.4 README 1.3 CPV/Makefile 1.2 CPV/pw2us.f90 1.2 D3/Makefile 1.3 Gamma/Makefile 1.3 Modules/Makefile 1.2 PH/Makefile 1.3 PP/Makefile 1.4 PW/Makefile 1.2 clib/Makefile 1.2 flib/Makefile 1.3 install/Makefile 1.2 pwtools/Makefile 1.4 | Makefiles modified to work if some directory is missing INSTALL file added, pwdocs/INSTALL.obsolete obsoleted, README worth reading, misc. cleaning |
2003-01-24 | |||
18:28 | giannozz |
Makefile
1.3 PROBLEMI 1.3 configure 1.4 PW/input.f90 1.2 PW/restart.f90 1.2 install/Make.alphaMPI 1.4 install/Make.beo_ifc 1.3 install/Make.cpv.lnx.intel 1.2 install/Make.fujitsu 1.4 install/Make.hitachi 1.3 install/Make.pc_ifc 1.2 install/Make.sun 1.4 install/Make.sunmpi 1.4 install/Make.t3e 1.4 install/configure 1.4 pseudo/Al.vbc.UPF 1.2 pseudo/As.gon.UPF 1.2 pseudo/CUS.RRKJ3.UPF 1.2 pseudo/CuUS.RRKJ3.UPF 1.2 pseudo/Ga.gon.UPF 1.2 pseudo/H.vbc.UPF 1.1 pseudo/NiUS.RRKJ3.UPF 1.2 pseudo/O.LDA.US.RRKJ3.UPF 1.2 pseudo/Si.vbc.UPF 1.2 pwtools/dynmat.f90 1.2 pwtools/matdyn.f90 1.2 pwtools/rigid.f90 1.2 | Misc. changes to installation files small change in input.f90 to allow use of debugger Do not (yet) use UPF format to write PPs in restart file: other types of PP will not work Example added, example documentation and PP in UPF format updated |
16:55 | cavazzon |
install/moduledep.c
1.3 | - module files self-dependencies eliminated carlo |
2003-01-23 | |||
18:01 | giannozz |
Makefile
1.2 PP/Makefile 1.3 pwtools/Makefile 1.3 | Ancora piccoli problemi con i Makefiles |
16:30 | giannozz |
D3/Makefile
1.2 Gamma/Makefile 1.2 PP/Makefile 1.2 pwtools/Makefile 1.2 | Ancora Makefiles e affini - PG |
14:55 | giannozz |
PH/addusddense.f90
1.1 PH/compute_qdipol.f90 1.1 | oops, ne mancavano altri due... |
14:51 | giannozz |
PROBLEMI
1.2 PH/adddvepsi_us.f90 1.1 install/Make.alpha 1.4 | Makefile for alpha, missing file adddvepsi_us.f90 added to PH |
09:32 | cavazzon |
flib/Makefile
1.2 install/Make.fpmd.lnx.pgi 1.2 | - Make.fpmd.lnx.pgi (linux pgi installation) fixed for the new distribution carlo |
2003-01-22 | |||
23:24 | cavazzon |
install/moduledep.c
1.2 install/shdep 1.2 | - new fast moduledep.c dependencies finder,
now it reads two list of file only once (one for the target objects and one
for the dependencies objects), then it generate all the dependencies
into memory.
- shdep changed accordingly carlo |
16:48 | giannozz |
PW/para.f90
1.2 install/Make.origin 1.4 | Problemi su origin + prova mailismo cvs nuovo - PG |
11:37 | cavazzon |
Modules/io_base.f90
1.2 | - small bug fix carlo |
2003-01-21 | |||
15:25 | giannozz |
configure
1.3 PH/Makefile 1.2 PH/addusdynmat.f90 1.2 PH/allocate_phq.f90 1.2 PH/dielec.f90 1.2 PH/dvpsi_e.f90 1.2 PH/dynmatrix.f90 1.2 PH/newdq.f90 1.2 PH/phcom.f90 1.2 PH/phq_init.f90 1.2 PH/phq_readin.f90 1.2 PH/solve_e.f90 1.2 PH/solve_linter.f90 1.2 PH/zstar_eu.f90 1.2 install/configure 1.3 | 20 Jan 2003 Added dielectric tensor calculation with USPP (experimental) - AdC |
2003-01-20 | |||
13:37 | giannozz |
README
1.2 | [no log message] |
11:44 | giannozz |
install/Make.pc_abs
1.4 install/Make.pc_pgi 1.4 | Makefiles |
11:17 | giannozz |
install/Make.alpha
1.3 install/Make.alphaMPI 1.3 install/Make.beowulf 1.3 install/Make.fujitsu 1.3 install/Make.origin 1.3 install/Make.pc_abs 1.3 install/Make.pc_pgi 1.3 install/Make.sun 1.3 install/Make.sunmpi 1.3 install/Make.t3e 1.3 | [no log message] |
10:47 | giannozz |
install/Make.alpha
1.2 install/Make.alphaMPI 1.2 install/Make.beo_ifc 1.2 install/Make.beowulf 1.2 install/Make.fujitsu 1.2 install/Make.hitachi 1.2 install/Make.ibm 1.2 install/Make.ibmsp 1.2 install/Make.origin 1.2 install/Make.pc_abs 1.2 install/Make.pc_pgi 1.2 install/Make.sun 1.2 install/Make.sunmpi 1.2 install/Make.t3e 1.2 | [no log message] |
10:11 | giannozz |
configure
1.2 install/Make.cp90.aix 1.2 install/Make.cp90.alpha 1.2 install/Make.cp90.alphasc 1.2 install/Make.cp90.ibmsp 1.2 install/Make.cp90.irix 1.2 install/Make.cp90.lnx.absoft 1.2 install/Make.cp90.lnx.intel 1.2 install/Make.cp90.lnx.pgi 1.2 install/Make.cp90.origin 1.2 install/Make.cp90.qsw 1.2 install/Make.cp90.sx5 1.2 install/Make.cp90.t3e 1.2 install/Make.cpv.aix 1.1 install/Make.cpv.alpha 1.1 install/Make.cpv.alphasc 1.1 install/Make.cpv.ibmsp 1.1 install/Make.cpv.irix 1.1 install/Make.cpv.lnx.absoft 1.1 install/Make.cpv.lnx.intel 1.1 install/Make.cpv.lnx.pgi 1.1 install/Make.cpv.origin 1.1 install/Make.cpv.qsw 1.1 install/Make.cpv.sx5 1.1 install/Make.cpv.t3e 1.1 install/configure 1.2 | [no log message] |
21:58 | tag start added | ||
2003-01-19 | |||
21:58 | giannozz |
License
1.1 Makefile 1.1 PROBLEMI 1.1 README 1.1 configure 1.1 CPV/cell_module.f90 1.1 CPV/cplib.f90 1.1 CPV/cpr.f90 1.1 CPV/cpr_mod.f90 1.1 CPV/cprsub.f90 1.1 CPV/crayfft.f90 1.1 CPV/fftw.f90 1.1 CPV/ibmfft.f90 1.1 CPV/input.f90 1.1 install/configure 1.1 CPV/Makefile 1.1 CPV/cpflush.f90 1.1 CPV/macdep.f90 1.1 CPV/modules.f90 1.1 CPV/para.f90 1.1 CPV/pw2us.f90 1.1 CPV/read_pseudo.f90 1.1 CPV/restart.f90 1.1 CPV/sort.f90 1.1 CPV/which_dft.f90 1.1 CPV/wrapper.f90 1.1 D3/Makefile 1.1 D3/allocate_d3.f90 1.1 D3/bcast_d3_input.f90 1.1 D3/ch_psi_all2.f90 1.1 D3/close_open.f90 1.1 D3/d0rhod2v.f90 1.1 D3/d2mxc.f90 1.1 D3/d3_exc.f90 1.1 D3/d3_init.f90 1.1 D3/d3_readin.f90 1.1 D3/d3_recover.f90 1.1 D3/d3_setup.f90 1.1 D3/d3_summary.f90 1.1 D3/d3_symdyn.f90 1.1 D3/d3_symdynph.f90 1.1 D3/d3_valence.f90 1.1 D3/d3com.f90 1.1 D3/d3dyn_cc.f90 1.1 D3/d3ionq.f90 1.1 D3/d3matrix.f90 1.1 D3/d3toten.f90 1.1 D3/d3vrho.f90 1.1 D3/davcio_drho2.f90 1.1 D3/dpsi_corr.f90 1.1 D3/dpsidpsidv.f90 1.1 D3/dpsidvdpsi.f90 1.1 D3/dqrhod2v.f90 1.1 D3/drho_cc.f90 1.1 D3/drho_drc.f90 1.1 D3/drhod2v.f90 1.1 D3/dvdpsi.f90 1.1 D3/dvscf.f90 1.1 D3/gen_dpdvp.f90 1.1 D3/gen_dwfc.f90 1.1 D3/incdrhoscf2.f90 1.1 D3/intel.pcl 1.1 D3/openfild3.f90 1.1 D3/print_clock_d3.f90 1.1 D3/psymd0rho.f90 1.1 D3/qstar_d3.f90 1.1 D3/read_ef.f90 1.1 D3/rotate_and_add_d3.f90 1.1 D3/set_d3irr.f90 1.1 D3/set_efsh.f90 1.1 D3/set_sym_irr.f90 1.1 D3/sgama_d3.f90 1.1 D3/solve_linter_d3.f90 1.1 D3/stop_d3.f90 1.1 D3/sym_def1.f90 1.1 D3/symd0rho.f90 1.1 D3/trntnsc_3.f90 1.1 D3/w_1gauss.f90 1.1 D3/write_aux.f90 1.1 D3/write_d3dyn.f90 1.1 D3/write_igk.f90 1.1 D3/writed3dyn_5.f90 1.1 Gamma/Makefile 1.1 Gamma/README 1.1 Gamma/a_h.f90 1.1 Gamma/add_vuspsi.f90 1.1 Gamma/addusdens.f90 1.1 Gamma/allocate_fft.f90 1.1 Gamma/allocate_wfc.f90 1.1 Gamma/atomic_rho.f90 1.1 Gamma/c_bands.f90 1.1 Gamma/cg_readin.f90 1.1 Gamma/cg_setup.f90 1.1 Gamma/cg_setupdgc.f90 1.1 Gamma/cg_summary.f90 1.1 Gamma/cgcom.f90 1.1 Gamma/cgsolve.f90 1.1 Gamma/d2ion.f90 1.1 Gamma/data_structure_para.f90 1.1 Gamma/data_structure_scal.f90 1.1 Gamma/dgcxc.f90 1.1 Gamma/dgcxc_spin.f90 1.1 Gamma/dgradcorr.f90 1.1 Gamma/dielec.f90 1.1 Gamma/dmxc.f90 1.1 Gamma/drhodv.f90 1.1 Gamma/dvb_cc.f90 1.1 Gamma/dvpsi_e.f90 1.1 Gamma/dvpsi_kb.f90 1.1 Gamma/dyndiar.f90 1.1 Gamma/dynmat_init.f90 1.1 Gamma/dynmatcc.f90 1.1 Gamma/electrons.f90 1.1 Gamma/fake.f90 1.1 Gamma/find_equiv_sites.f90 1.1 Gamma/force_us.f90 1.1 Gamma/gamma.f90 1.1 Gamma/generate_dynamical_matrix.f90 1.1 Gamma/generate_effective_charges.f90 1.1 Gamma/ggen.f90 1.1 Gamma/gradcorr.f90 1.1 Gamma/h_h.f90 1.1 Gamma/h_psi.f90 1.1 Gamma/init_run.f90 1.1 Gamma/intel.pcl 1.1 Gamma/interpolate.f90 1.1 Gamma/macro.f90 1.1 Gamma/mix_rho.f90 1.1 Gamma/newd.f90 1.1 Gamma/pw_dot.f90 1.1 Gamma/pw_gemm.f90 1.1 Gamma/pwscf.f90 1.1 Gamma/raman.f90 1.1 Gamma/rbecmod.f90 1.1 Gamma/rdiaghg.f90 1.1 Gamma/read_file.f90 1.1 Gamma/regterg.f90 1.1 Gamma/rhod2vkb.f90 1.1 Gamma/rotate_wfc.f90 1.1 Gamma/s_psi.f90 1.1 Gamma/set_rhoc.f90 1.1 Gamma/setlocal.f90 1.1 Gamma/solve_e.f90 1.1 Gamma/solve_ph.f90 1.1 Gamma/stres_us.f90 1.1 Gamma/sum_band.f90 1.1 Gamma/v_of_rho.f90 1.1 Gamma/vloc_psi.f90 1.1 Gamma/wfcinit.f90 1.1 Gamma/writedyn.f90 1.1 Gamma/zvscal.f90 1.1 Modules/Makefile 1.1 Modules/intel.pcl 1.1 Modules/io_base.f90 1.1 Modules/io_global.f90 1.1 Modules/kind.f90 1.1 Modules/mp.f90 1.1 Modules/mp_global.f90 1.1 Modules/mp_wave.f90 1.1 Modules/parallel_include.f90 1.1 Modules/parameters.f90 1.1 Modules/parser.f90 1.1 Modules/pseudo_types.f90 1.1 Modules/pseudodata.f90 1.1 Modules/readpseudo.f90 1.1 Modules/shmem_include.f90 1.1 PH/Makefile 1.1 PH/add_zstar_ue.f90 1.1 PH/adddvscf.f90 1.1 PH/addnlcc.f90 1.1 PH/addusddens.f90 1.1 PH/addusdynmat.f90 1.1 PH/addusldos.f90 1.1 PH/allocate_part.f90 1.1 PH/allocate_phq.f90 1.1 PH/bcast_ph_input.f90 1.1 PH/bcast_ph_input1.f90 1.1 PH/cg_psi.f90 1.1 PH/cgsolve_all.f90 1.1 PH/ch_psi_all.f90 1.1 PH/cinterpolate.f90 1.1 PH/compute_becalp.f90 1.1 PH/compute_becsum.f90 1.1 PH/compute_drhous.f90 1.1 PH/compute_dvloc.f90 1.1 PH/compute_nldyn.f90 1.1 PH/compute_weight.f90 1.1 PH/d2ionq.f90 1.1 PH/davcio_drho.f90 1.1 PH/dgcxc.f90 1.1 PH/dgcxc_spin.f90 1.1 PH/dgradcorr.f90 1.1 PH/dielec.f90 1.1 PH/dmxc.f90 1.1 PH/dmxc_spin.f90 1.1 PH/drho.f90 1.1 PH/drhodv.f90 1.1 PH/drhodvloc.f90 1.1 PH/drhodvnl.f90 1.1 PH/drhodvus.f90 1.1 PH/dv_of_drho.f90 1.1 PH/dvanqq.f90 1.1 PH/dvpsi_e.f90 1.1 PH/dvqpsi_us.f90 1.1 PH/dvqpsi_us_only.f90 1.1 PH/dyndia.f90 1.1 PH/dynmat0.f90 1.1 PH/dynmat_us.f90 1.1 PH/dynmatcc.f90 1.1 PH/dynmatrix.f90 1.1 PH/ef_shift.f90 1.1 PH/elphon.f90 1.1 PH/h_psiq.f90 1.1 PH/incdrhoscf.f90 1.1 PH/incdrhous.f90 1.1 PH/io_pattern.f90 1.1 PH/localdos.f90 1.1 PH/newdq.f90 1.1 PH/openfilq.f90 1.1 PH/phonon.f90 1.1 PH/phq_init.f90 1.1 PH/phq_readin.f90 1.1 PH/phq_recover.f90 1.1 PH/phq_setup.f90 1.1 PH/phq_summary.f90 1.1 PH/phqscf.f90 1.1 PH/print_clock_ph.f90 1.1 PH/psymdvscf.f90 1.1 PH/psyme.f90 1.1 PH/punch_plot_e.f90 1.1 PH/punch_plot_ph.f90 1.1 PH/q2qstar_ph.f90 1.1 PH/random_matrix.f90 1.1 PH/rotate_and_add_dyn.f90 1.1 PH/set_drhoc.f90 1.1 PH/set_irr.f90 1.1 PH/set_irr_mode.f90 1.1 PH/set_irr_nosym.f90 1.1 PH/setlocq.f90 1.1 PH/setup_dgc.f90 1.1 PH/smallgq.f90 1.1 PH/addcore.f90 1.1 PH/addusdbec.f90 1.1 PH/compute_alphasum.f90 1.1 PH/elph.f90 1.1 PH/intel.pcl 1.1 PH/phcom.f90 1.1 PH/setqmod.f90 1.1 PH/solve_e.f90 1.1 PH/solve_linter.f90 1.1 PH/star_q.f90 1.1 PH/stop_ph.f90 1.1 PH/sym_and_write_zue.f90 1.1 PH/sym_def.f90 1.1 PH/symdvscf.f90 1.1 PH/symdyn_munu.f90 1.1 PH/symdynph_gq.f90 1.1 PH/syme.f90 1.1 PH/symz.f90 1.1 PH/tra_write_matrix.f90 1.1 PH/trntnsc.f90 1.1 PH/write_dyn_on_file.f90 1.1 PH/write_epsilon_and_zeu.f90 1.1 PH/write_matrix.f90 1.1 PH/zstar_eu.f90 1.1 PP/Makefile 1.1 PP/addusdens1d.f90 1.1 PP/average.f90 1.1 PP/avmain.f90 1.1 PP/bands.f90 1.1 PP/cgracsc.f90 1.1 PP/chdens.f90 1.1 PP/chmain.f90 1.1 PP/do_postproc.f90 1.1 PP/dos.f90 1.1 PP/dosg.f90 1.1 PP/dost.f90 1.1 PP/elf.f90 1.1 PP/ggen1d.f90 1.1 PP/intel.pcl 1.1 PP/local_dos.f90 1.1 PP/local_dos1d.f90 1.1 PP/plan_avg.f90 1.1 PP/plot_io.f90 1.1 PP/plotrho.f90 1.1 PP/postproc.f90 1.1 PP/projected_dos.f90 1.1 PP/projwave.f90 1.1 PP/projwfc.f90 1.1 PP/punch_band.f90 1.1 PP/punch_plot.f90 1.1 PP/start_postproc.f90 1.1 PP/stm.f90 1.1 PP/stop_pp.f90 1.1 PP/subtract_vxc.f90 1.1 PP/voromain.f90 1.1 PP/voronoy.f90 1.1 PP/work_function.f90 1.1 PW/Makefile 1.1 PW/aainit.f90 1.1 PW/add_vuspsi.f90 1.1 PW/addusdens.f90 1.1 PW/addusforce.f90 1.1 PW/addusstress.f90 1.1 PW/allocate.f90 1.1 PW/allocate_fft.f90 1.1 PW/allocate_locpot.f90 1.1 PW/allocate_nlpot.f90 1.1 PW/allocate_wfc.f90 1.1 PW/allowed.f90 1.1 PW/atomic_rho.f90 1.1 PW/atomic_wfc.f90 1.1 PW/bachel.f90 1.1 PW/becmod.f90 1.1 PW/bfgs.f90 1.1 PW/c_bands.f90 1.1 PW/c_gemm.f90 1.1 PW/ccalbec.f90 1.1 PW/ccgdiagg.f90 1.1 PW/cdiagh.f90 1.1 PW/cdiaghg.f90 1.1 PW/cdiisg.f90 1.1 PW/cegterg.f90 1.1 PW/cft.f90 1.1 PW/cft3.f90 1.1 PW/cft3s.f90 1.1 PW/cft_3.f90 1.1 PW/cfts_3.f90 1.1 PW/cgramg1.f90 1.1 PW/checkallsym.f90 1.1 PW/checksym.f90 1.1 PW/cinitcgg.f90 1.1 PW/clocks.f90 1.1 PW/constrain.f90 1.1 PW/conv_to_num.f90 1.1 PW/coset.f90 1.1 PW/cryst_to_car.f90 1.1 PW/cubicsym.f90 1.1 PW/d_matrix.f90 1.1 PW/data_structure.f90 1.1 PW/date_and_tim.f90 1.1 PW/davcio.f90 1.1 PW/delta_e.f90 1.1 PW/deriv_drhoc.f90 1.1 PW/diropn.f90 1.1 PW/dndepsilon.f90 1.1 PW/dndtau.f90 1.1 PW/dprojdepsilon.f90 1.1 PW/dprojdtau.f90 1.1 PW/dqvan2.f90 1.1 PW/drhoc.f90 1.1 PW/dsum.f90 1.1 PW/dvloc_of_g.f90 1.1 PW/dylmr2.f90 1.1 PW/efermit.f90 1.1 PW/eqvect.f90 1.1 PW/erf.f90 1.1 PW/error_handler.f90 1.1 PW/estimate.f90 1.1 PW/fftw.f90 1.1 PW/funct.f90 1.1 PW/functionals.f90 1.1 PW/g_psi_mod.f90 1.1 PW/gk_sort.f90 1.1 PW/gweights.f90 1.1 PW/hexsym.f90 1.1 PW/hpsort.f90 1.1 PW/io.f90 1.1 PW/iweights.f90 1.1 PW/latgen.f90 1.1 PW/linmin.f90 1.1 PW/lsda_functionals.f90 1.1 PW/multable.f90 1.1 PW/n_plane_waves.f90 1.1 PW/para.f90 1.1 PW/pencils.f90 1.1 PW/psymrho.f90 1.1 PW/pwcom.f90 1.1 PW/pwscf.f90 1.1 PW/random.f90 1.1 PW/read_conf_from_file.f90 1.1 PW/read_pseudo.f90 1.1 PW/recips.f90 1.1 PW/reduce.f90 1.1 PW/restart.f90 1.1 PW/restart_from_file.f90 1.1 PW/restart_in_electrons.f90 1.1 PW/restart_in_ions.f90 1.1 PW/rho2zeta.f90 1.1 PW/ruotaijk.f90 1.1 PW/s_axis_to_ca.f90 1.1 PW/s_gemm.f90 1.1 PW/save_in_cbands.f90 1.1 PW/save_in_electrons.f90 1.1 PW/save_in_ions.f90 1.1 PW/saveall.f90 1.1 PW/scala_cdiag.f90 1.1 PW/scala_cdiaghg.f90 1.1 PW/scala_utils.f90 1.1 PW/scatter.f90 1.1 PW/seqopn.f90 1.1 PW/set_kplusq.f90 1.1 PW/set_kup_and_kdw.f90 1.1 PW/set_vrs.f90 1.1 PW/setqf.f90 1.1 PW/setupkpt.f90 1.1 PW/simpson.f90 1.1 PW/sph_bes.f90 1.1 PW/startup.f90 1.1 PW/sumkt.f90 1.1 PW/swap.f90 1.1 PW/trntns.f90 1.1 PW/trnvect.f90 1.1 PW/tweights.f90 1.1 PW/vcsubs.f90 1.1 PW/volume.f90 1.1 PW/vpack.f90 1.1 PW/w0gauss.f90 1.1 PW/w1gauss.f90 1.1 PW/wgauss.f90 1.1 PW/which_dft.f90 1.1 PW/write_config_to_file.f90 1.1 PW/write_ns.f90 1.1 PW/broadcast.f90 1.1 PW/cft_fftw.f90 1.1 PW/cft_sgi.f90 1.1 PW/cft_sp.f90 1.1 PW/cft_sun.f90 1.1 PW/cft_t3e.f90 1.1 PW/cgather_sym.f90 1.1 PW/check.f90 1.1 PW/divide.f90 1.1 PW/divide_et_impera.f90 1.1 PW/dynamics.f90 1.1 PW/efermig.f90 1.1 PW/electrons.f90 1.1 PW/error.f90 1.1 PW/ewald.f90 1.1 PW/fft_scatter.f90 1.1 PW/force_cc.f90 1.1 PW/force_corr.f90 1.1 PW/force_ew.f90 1.1 PW/force_hub.f90 1.1 PW/force_lc.f90 1.1 PW/force_us.f90 1.1 PW/forces.f90 1.1 PW/g_psi.f90 1.1 PW/gather.f90 1.1 PW/gen_at_dj.f90 1.1 PW/gen_at_dy.f90 1.1 PW/gen_us_dj.f90 1.1 PW/gen_us_dy.f90 1.1 PW/ggen.f90 1.1 PW/good_fft_dimension.f90 1.1 PW/gradcorr.f90 1.1 PW/h_1psi.f90 1.1 PW/h_psi.f90 1.1 PW/hinit0.f90 1.1 PW/hinit1.f90 1.1 PW/init_ns.f90 1.1 PW/init_pool.f90 1.1 PW/init_run.f90 1.1 PW/init_us_1.f90 1.1 PW/init_us_2.f90 1.1 PW/init_vloc.f90 1.1 PW/input.f90 1.1 PW/intel.pcl 1.1 PW/interpolate.f90 1.1 PW/invmat.f90 1.1 PW/io_pot.f90 1.1 PW/ions.f90 1.1 PW/irrek.f90 1.1 PW/kpoint_grid.f90 1.1 PW/lchk_tauxk.f90 1.1 PW/maximum.f90 1.1 PW/mix_pot.f90 1.1 PW/mix_rho.f90 1.1 PW/mode_group.f90 1.1 PW/move_ions.f90 1.1 PW/new_ns.f90 1.1 PW/newd.f90 1.1 PW/openfil.f90 1.1 PW/ortho.f90 1.1 PW/orthoatwfc.f90 1.1 PW/poolbcast.f90 1.1 PW/poolextreme.f90 1.1 PW/poolrecover.f90 1.1 PW/poolreduce.f90 1.1 PW/poolscatter.f90 1.1 PW/potinit.f90 1.1 PW/print_clock_pw.f90 1.1 PW/punch.f90 1.1 PW/qvan2.f90 1.1 PW/read_file.f90 1.1 PW/read_ncpp.f90 1.1 PW/readin.f90 1.1 PW/readnewvan.f90 1.1 PW/readvan.f90 1.1 PW/remove_atomic_rho.f90 1.1 PW/rgen.f90 1.1 PW/rotate_wfc.f90 1.1 PW/s_1psi.f90 1.1 PW/s_psi.f90 1.1 PW/scale_h.f90 1.1 PW/scnds.f90 1.1 PW/scopy_t3e.f90 1.1 PW/set_fft_dim.f90 1.1 PW/set_pencils.f90 1.1 PW/set_rhoc.f90 1.1 PW/setlocal.f90 1.1 PW/setup.f90 1.1 PW/setv.f90 1.1 PW/sgam_at.f90 1.1 PW/sgam_ph.f90 1.1 PW/sgama.f90 1.1 PW/show_memory.f90 1.1 PW/smallg_q.f90 1.1 PW/stop_pw.f90 1.1 PW/stres_cc.f90 1.1 PW/stres_ewa.f90 1.1 PW/stres_gradcorr.f90 1.1 PW/stres_har.f90 1.1 PW/stres_hub.f90 1.1 PW/stres_knl.f90 1.1 PW/stres_loc.f90 1.1 PW/stres_us.f90 1.1 PW/stress.f90 1.1 PW/struct_fact.f90 1.1 PW/sum_band.f90 1.1 PW/sumkg.f90 1.1 PW/summary.f90 1.1 PW/symrho.f90 1.1 PW/symtns.f90 1.1 PW/symvect.f90 1.1 PW/tabd.f90 1.1 PW/trnvecc.f90 1.1 PW/update_pot.f90 1.1 PW/updathes.f90 1.1 PW/upf_to_internal.f90 1.1 PW/usnldiag.f90 1.1 PW/v_of_rho.f90 1.1 PW/vcsmd.f90 1.1 PW/vhpsi.f90 1.1 PW/vloc_of_g.f90 1.1 PW/wfcinit.f90 1.1 PW/ylmr2.f90 1.1 clib/c_getenv.c 1.1 clib/c_today.c 1.1 clib/cpflush.c 1.1 clib/cptimer.c 1.1 clib/factor.c 1.1 clib/fft_stick.c 1.1 clib/Makefile 1.1 clib/config.h 1.1 clib/cp.h 1.1 clib/fftw.c 1.1 clib/fftw.h 1.1 clib/indici.c 1.1 clib/konst.h 1.1 clib/memstat.c 1.1 clib/qsort.c 1.1 clib/readocc.c 1.1 clib/round2.c 1.1 flib/adjef.f90 1.1 flib/cgedi.f90 1.1 flib/cgefa.f90 1.1 flib/cp_oneover_v.f90 1.1 flib/dgemul.f90 1.1 flib/enthropy.f90 1.1 flib/erf.f90 1.1 flib/error.f90 1.1 flib/forceconv.f90 1.1 flib/geninv.f90 1.1 flib/iceil.f90 1.1 flib/indices.f90 1.1 flib/inv3.f90 1.1 flib/itoa.f90 1.1 flib/miller.f90 1.1 flib/simpsn.f90 1.1 flib/sort.f90 1.1 flib/transto.f90 1.1 flib/Makefile 1.1 flib/blas.f 1.1 flib/blockset.f90 1.1 flib/dlamch.f 1.1 flib/eispack.f 1.1 flib/gridsetup.f90 1.1 flib/hangup.f90 1.1 flib/ilcm.f 1.1 flib/indxg2l.f 1.1 flib/indxg2p.f 1.1 flib/indxl2g.f 1.1 flib/infog1l.f 1.1 flib/infog2l.f 1.1 flib/lapack.f 1.1 flib/lapack_t3e.f 1.1 flib/localdim.f90 1.1 flib/localindex.f90 1.1 flib/matmul.f90 1.1 flib/npreroc.f 1.1 flib/numroc.f 1.1 flib/ownerof.f90 1.1 flib/proc_grid.f 1.1 flib/reduce.f90 1.1 flib/startup.f90 1.1 flib/syncronize.f90 1.1 flib/work.pcl 1.1 include/fpmd.h 1.1 include/machine.h 1.1 include/machine.h.README 1.1 include/opt_param.h 1.1 install/Make.alpha 1.1 install/Make.alphaMPI 1.1 install/Make.beo_ifc 1.1 install/Make.beowulf 1.1 install/Make.cp90.aix 1.1 install/Make.cp90.alpha 1.1 install/Make.cp90.alphasc 1.1 install/Make.cp90.ibmsp 1.1 install/Make.cp90.irix 1.1 install/Make.cp90.lnx.absoft 1.1 install/Make.cp90.lnx.intel 1.1 install/Make.cp90.lnx.pgi 1.1 install/Make.cp90.origin 1.1 install/Make.cp90.qsw 1.1 install/Make.cp90.sx5 1.1 install/Make.cp90.t3e 1.1 install/Make.fpmd.aix 1.1 install/Make.fpmd.alpha 1.1 install/Make.fpmd.alphasc 1.1 install/Make.fpmd.ibmsp 1.1 install/Make.fpmd.irix 1.1 install/Make.fpmd.lnx.absoft 1.1 install/Make.fpmd.lnx.alpha 1.1 install/Make.fpmd.lnx.intel 1.1 install/Make.fpmd.lnx.pgi 1.1 install/Make.fpmd.origin 1.1 install/Make.fpmd.t3e 1.1 install/Make.fujitsu 1.1 install/Make.hitachi 1.1 install/Make.ibm 1.1 install/Make.ibmsp 1.1 install/Make.origin 1.1 install/Make.pc_abs 1.1 install/Make.pc_ifc 1.1 install/Make.pc_pgi 1.1 install/Make.rules_cpp 1.1 install/Make.rules_nocpp 1.1 install/Make.sun 1.1 install/Make.sunmpi 1.1 install/Make.t3e 1.1 install/Makefile 1.1 install/moduledep.c 1.1 install/shdep 1.1 install/sizeof.c 1.1 pseudo/Al.vbc.UPF 1.1 pseudo/As.gon.UPF 1.1 pseudo/CUS.RRKJ3.UPF 1.1 pseudo/CuUS.RRKJ3.UPF 1.1 pseudo/Ga.gon.UPF 1.1 pseudo/NiUS.RRKJ3.UPF 1.1 pseudo/O.LDA.US.RRKJ3.UPF 1.1 pseudo/Si.vbc.UPF 1.1 pwtools/Makefile 1.1 pwtools/band_plot.f90 1.1 pwtools/dynmat.f90 1.1 pwtools/dynmat.f90.new 1.1 pwtools/dynmat.f90.verynew 1.1 pwtools/fqha.f90 1.1 pwtools/intel.pcl 1.1 pwtools/lambda.f90 1.1 pwtools/matdyn.f90 1.1 pwtools/q2r.f90 1.1 pwtools/rigid.f90 1.1 upftools/Makefile 1.1 upftools/any2upf.f90 1.1 upftools/cpmd2upf.f90 1.1 upftools/fhi2upf.f90 1.1 upftools/ncpp2upf.f90 1.1 upftools/oldcp2upf.f90 1.1 upftools/UPF 1.1 upftools/nclib.f90 1.1 upftools/read_upf.f90 1.1 upftools/rrkj2upf.f90 1.1 upftools/uspp2upf.f90 1.1 upftools/vanderbilt.f90 1.1 upftools/vdb2upf.f90 1.1 upftools/write_upf.f90 1.1 | Initial revision |
21:58 | giannozz |
License
1.1.1.1 Makefile 1.1.1.1 PROBLEMI 1.1.1.1 README 1.1.1.1 configure 1.1.1.1 CPV/cell_module.f90 1.1.1.1 CPV/cplib.f90 1.1.1.1 CPV/cpr.f90 1.1.1.1 CPV/cpr_mod.f90 1.1.1.1 CPV/cprsub.f90 1.1.1.1 CPV/crayfft.f90 1.1.1.1 CPV/fftw.f90 1.1.1.1 CPV/ibmfft.f90 1.1.1.1 CPV/input.f90 1.1.1.1 install/configure 1.1.1.1 CPV/Makefile 1.1.1.1 CPV/cpflush.f90 1.1.1.1 CPV/macdep.f90 1.1.1.1 CPV/modules.f90 1.1.1.1 CPV/para.f90 1.1.1.1 CPV/pw2us.f90 1.1.1.1 CPV/read_pseudo.f90 1.1.1.1 CPV/restart.f90 1.1.1.1 CPV/sort.f90 1.1.1.1 CPV/which_dft.f90 1.1.1.1 CPV/wrapper.f90 1.1.1.1 D3/Makefile 1.1.1.1 D3/allocate_d3.f90 1.1.1.1 D3/bcast_d3_input.f90 1.1.1.1 D3/ch_psi_all2.f90 1.1.1.1 D3/close_open.f90 1.1.1.1 D3/d0rhod2v.f90 1.1.1.1 D3/d2mxc.f90 1.1.1.1 D3/d3_exc.f90 1.1.1.1 D3/d3_init.f90 1.1.1.1 D3/d3_readin.f90 1.1.1.1 D3/d3_recover.f90 1.1.1.1 D3/d3_setup.f90 1.1.1.1 D3/d3_summary.f90 1.1.1.1 D3/d3_symdyn.f90 1.1.1.1 D3/d3_symdynph.f90 1.1.1.1 D3/d3_valence.f90 1.1.1.1 D3/d3com.f90 1.1.1.1 D3/d3dyn_cc.f90 1.1.1.1 D3/d3ionq.f90 1.1.1.1 D3/d3matrix.f90 1.1.1.1 D3/d3toten.f90 1.1.1.1 D3/d3vrho.f90 1.1.1.1 D3/davcio_drho2.f90 1.1.1.1 D3/dpsi_corr.f90 1.1.1.1 D3/dpsidpsidv.f90 1.1.1.1 D3/dpsidvdpsi.f90 1.1.1.1 D3/dqrhod2v.f90 1.1.1.1 D3/drho_cc.f90 1.1.1.1 D3/drho_drc.f90 1.1.1.1 D3/drhod2v.f90 1.1.1.1 D3/dvdpsi.f90 1.1.1.1 D3/dvscf.f90 1.1.1.1 D3/gen_dpdvp.f90 1.1.1.1 D3/gen_dwfc.f90 1.1.1.1 D3/incdrhoscf2.f90 1.1.1.1 D3/intel.pcl 1.1.1.1 D3/openfild3.f90 1.1.1.1 D3/print_clock_d3.f90 1.1.1.1 D3/psymd0rho.f90 1.1.1.1 D3/qstar_d3.f90 1.1.1.1 D3/read_ef.f90 1.1.1.1 D3/rotate_and_add_d3.f90 1.1.1.1 D3/set_d3irr.f90 1.1.1.1 D3/set_efsh.f90 1.1.1.1 D3/set_sym_irr.f90 1.1.1.1 D3/sgama_d3.f90 1.1.1.1 D3/solve_linter_d3.f90 1.1.1.1 D3/stop_d3.f90 1.1.1.1 D3/sym_def1.f90 1.1.1.1 D3/symd0rho.f90 1.1.1.1 D3/trntnsc_3.f90 1.1.1.1 D3/w_1gauss.f90 1.1.1.1 D3/write_aux.f90 1.1.1.1 D3/write_d3dyn.f90 1.1.1.1 D3/write_igk.f90 1.1.1.1 D3/writed3dyn_5.f90 1.1.1.1 Gamma/Makefile 1.1.1.1 Gamma/README 1.1.1.1 Gamma/a_h.f90 1.1.1.1 Gamma/add_vuspsi.f90 1.1.1.1 Gamma/addusdens.f90 1.1.1.1 Gamma/allocate_fft.f90 1.1.1.1 Gamma/allocate_wfc.f90 1.1.1.1 Gamma/atomic_rho.f90 1.1.1.1 Gamma/c_bands.f90 1.1.1.1 Gamma/cg_readin.f90 1.1.1.1 Gamma/cg_setup.f90 1.1.1.1 Gamma/cg_setupdgc.f90 1.1.1.1 Gamma/cg_summary.f90 1.1.1.1 Gamma/cgcom.f90 1.1.1.1 Gamma/cgsolve.f90 1.1.1.1 Gamma/d2ion.f90 1.1.1.1 Gamma/data_structure_para.f90 1.1.1.1 Gamma/data_structure_scal.f90 1.1.1.1 Gamma/dgcxc.f90 1.1.1.1 Gamma/dgcxc_spin.f90 1.1.1.1 Gamma/dgradcorr.f90 1.1.1.1 Gamma/dielec.f90 1.1.1.1 Gamma/dmxc.f90 1.1.1.1 Gamma/drhodv.f90 1.1.1.1 Gamma/dvb_cc.f90 1.1.1.1 Gamma/dvpsi_e.f90 1.1.1.1 Gamma/dvpsi_kb.f90 1.1.1.1 Gamma/dyndiar.f90 1.1.1.1 Gamma/dynmat_init.f90 1.1.1.1 Gamma/dynmatcc.f90 1.1.1.1 Gamma/electrons.f90 1.1.1.1 Gamma/fake.f90 1.1.1.1 Gamma/find_equiv_sites.f90 1.1.1.1 Gamma/force_us.f90 1.1.1.1 Gamma/gamma.f90 1.1.1.1 Gamma/generate_dynamical_matrix.f90 1.1.1.1 Gamma/generate_effective_charges.f90 1.1.1.1 Gamma/ggen.f90 1.1.1.1 Gamma/gradcorr.f90 1.1.1.1 Gamma/h_h.f90 1.1.1.1 Gamma/h_psi.f90 1.1.1.1 Gamma/init_run.f90 1.1.1.1 Gamma/intel.pcl 1.1.1.1 Gamma/interpolate.f90 1.1.1.1 Gamma/macro.f90 1.1.1.1 Gamma/mix_rho.f90 1.1.1.1 Gamma/newd.f90 1.1.1.1 Gamma/pw_dot.f90 1.1.1.1 Gamma/pw_gemm.f90 1.1.1.1 Gamma/pwscf.f90 1.1.1.1 Gamma/raman.f90 1.1.1.1 Gamma/rbecmod.f90 1.1.1.1 Gamma/rdiaghg.f90 1.1.1.1 Gamma/read_file.f90 1.1.1.1 Gamma/regterg.f90 1.1.1.1 Gamma/rhod2vkb.f90 1.1.1.1 Gamma/rotate_wfc.f90 1.1.1.1 Gamma/s_psi.f90 1.1.1.1 Gamma/set_rhoc.f90 1.1.1.1 Gamma/setlocal.f90 1.1.1.1 Gamma/solve_e.f90 1.1.1.1 Gamma/solve_ph.f90 1.1.1.1 Gamma/stres_us.f90 1.1.1.1 Gamma/sum_band.f90 1.1.1.1 Gamma/v_of_rho.f90 1.1.1.1 Gamma/vloc_psi.f90 1.1.1.1 Gamma/wfcinit.f90 1.1.1.1 Gamma/writedyn.f90 1.1.1.1 Gamma/zvscal.f90 1.1.1.1 Modules/Makefile 1.1.1.1 Modules/intel.pcl 1.1.1.1 Modules/io_base.f90 1.1.1.1 Modules/io_global.f90 1.1.1.1 Modules/kind.f90 1.1.1.1 Modules/mp.f90 1.1.1.1 Modules/mp_global.f90 1.1.1.1 Modules/mp_wave.f90 1.1.1.1 Modules/parallel_include.f90 1.1.1.1 Modules/parameters.f90 1.1.1.1 Modules/parser.f90 1.1.1.1 Modules/pseudo_types.f90 1.1.1.1 Modules/pseudodata.f90 1.1.1.1 Modules/readpseudo.f90 1.1.1.1 Modules/shmem_include.f90 1.1.1.1 PH/Makefile 1.1.1.1 PH/add_zstar_ue.f90 1.1.1.1 PH/adddvscf.f90 1.1.1.1 PH/addnlcc.f90 1.1.1.1 PH/addusddens.f90 1.1.1.1 PH/addusdynmat.f90 1.1.1.1 PH/addusldos.f90 1.1.1.1 PH/allocate_part.f90 1.1.1.1 PH/allocate_phq.f90 1.1.1.1 PH/bcast_ph_input.f90 1.1.1.1 PH/bcast_ph_input1.f90 1.1.1.1 PH/cg_psi.f90 1.1.1.1 PH/cgsolve_all.f90 1.1.1.1 PH/ch_psi_all.f90 1.1.1.1 PH/cinterpolate.f90 1.1.1.1 PH/compute_becalp.f90 1.1.1.1 PH/compute_becsum.f90 1.1.1.1 PH/compute_drhous.f90 1.1.1.1 PH/compute_dvloc.f90 1.1.1.1 PH/compute_nldyn.f90 1.1.1.1 PH/compute_weight.f90 1.1.1.1 PH/d2ionq.f90 1.1.1.1 PH/davcio_drho.f90 1.1.1.1 PH/dgcxc.f90 1.1.1.1 PH/dgcxc_spin.f90 1.1.1.1 PH/dgradcorr.f90 1.1.1.1 PH/dielec.f90 1.1.1.1 PH/dmxc.f90 1.1.1.1 PH/dmxc_spin.f90 1.1.1.1 PH/drho.f90 1.1.1.1 PH/drhodv.f90 1.1.1.1 PH/drhodvloc.f90 1.1.1.1 PH/drhodvnl.f90 1.1.1.1 PH/drhodvus.f90 1.1.1.1 PH/dv_of_drho.f90 1.1.1.1 PH/dvanqq.f90 1.1.1.1 PH/dvpsi_e.f90 1.1.1.1 PH/dvqpsi_us.f90 1.1.1.1 PH/dvqpsi_us_only.f90 1.1.1.1 PH/dyndia.f90 1.1.1.1 PH/dynmat0.f90 1.1.1.1 PH/dynmat_us.f90 1.1.1.1 PH/dynmatcc.f90 1.1.1.1 PH/dynmatrix.f90 1.1.1.1 PH/ef_shift.f90 1.1.1.1 PH/elphon.f90 1.1.1.1 PH/h_psiq.f90 1.1.1.1 PH/incdrhoscf.f90 1.1.1.1 PH/incdrhous.f90 1.1.1.1 PH/io_pattern.f90 1.1.1.1 PH/localdos.f90 1.1.1.1 PH/newdq.f90 1.1.1.1 PH/openfilq.f90 1.1.1.1 PH/phonon.f90 1.1.1.1 PH/phq_init.f90 1.1.1.1 PH/phq_readin.f90 1.1.1.1 PH/phq_recover.f90 1.1.1.1 PH/phq_setup.f90 1.1.1.1 PH/phq_summary.f90 1.1.1.1 PH/phqscf.f90 1.1.1.1 PH/print_clock_ph.f90 1.1.1.1 PH/psymdvscf.f90 1.1.1.1 PH/psyme.f90 1.1.1.1 PH/punch_plot_e.f90 1.1.1.1 PH/punch_plot_ph.f90 1.1.1.1 PH/q2qstar_ph.f90 1.1.1.1 PH/random_matrix.f90 1.1.1.1 PH/rotate_and_add_dyn.f90 1.1.1.1 PH/set_drhoc.f90 1.1.1.1 PH/set_irr.f90 1.1.1.1 PH/set_irr_mode.f90 1.1.1.1 PH/set_irr_nosym.f90 1.1.1.1 PH/setlocq.f90 1.1.1.1 PH/setup_dgc.f90 1.1.1.1 PH/smallgq.f90 1.1.1.1 PH/addcore.f90 1.1.1.1 PH/addusdbec.f90 1.1.1.1 PH/compute_alphasum.f90 1.1.1.1 PH/elph.f90 1.1.1.1 PH/intel.pcl 1.1.1.1 PH/phcom.f90 1.1.1.1 PH/setqmod.f90 1.1.1.1 PH/solve_e.f90 1.1.1.1 PH/solve_linter.f90 1.1.1.1 PH/star_q.f90 1.1.1.1 PH/stop_ph.f90 1.1.1.1 PH/sym_and_write_zue.f90 1.1.1.1 PH/sym_def.f90 1.1.1.1 PH/symdvscf.f90 1.1.1.1 PH/symdyn_munu.f90 1.1.1.1 PH/symdynph_gq.f90 1.1.1.1 PH/syme.f90 1.1.1.1 PH/symz.f90 1.1.1.1 PH/tra_write_matrix.f90 1.1.1.1 PH/trntnsc.f90 1.1.1.1 PH/write_dyn_on_file.f90 1.1.1.1 PH/write_epsilon_and_zeu.f90 1.1.1.1 PH/write_matrix.f90 1.1.1.1 PH/zstar_eu.f90 1.1.1.1 PP/Makefile 1.1.1.1 PP/addusdens1d.f90 1.1.1.1 PP/average.f90 1.1.1.1 PP/avmain.f90 1.1.1.1 PP/bands.f90 1.1.1.1 PP/cgracsc.f90 1.1.1.1 PP/chdens.f90 1.1.1.1 PP/chmain.f90 1.1.1.1 PP/do_postproc.f90 1.1.1.1 PP/dos.f90 1.1.1.1 PP/dosg.f90 1.1.1.1 PP/dost.f90 1.1.1.1 PP/elf.f90 1.1.1.1 PP/ggen1d.f90 1.1.1.1 PP/intel.pcl 1.1.1.1 PP/local_dos.f90 1.1.1.1 PP/local_dos1d.f90 1.1.1.1 PP/plan_avg.f90 1.1.1.1 PP/plot_io.f90 1.1.1.1 PP/plotrho.f90 1.1.1.1 PP/postproc.f90 1.1.1.1 PP/projected_dos.f90 1.1.1.1 PP/projwave.f90 1.1.1.1 PP/projwfc.f90 1.1.1.1 PP/punch_band.f90 1.1.1.1 PP/punch_plot.f90 1.1.1.1 PP/start_postproc.f90 1.1.1.1 PP/stm.f90 1.1.1.1 PP/stop_pp.f90 1.1.1.1 PP/subtract_vxc.f90 1.1.1.1 PP/voromain.f90 1.1.1.1 PP/voronoy.f90 1.1.1.1 PP/work_function.f90 1.1.1.1 PW/Makefile 1.1.1.1 PW/aainit.f90 1.1.1.1 PW/add_vuspsi.f90 1.1.1.1 PW/addusdens.f90 1.1.1.1 PW/addusforce.f90 1.1.1.1 PW/addusstress.f90 1.1.1.1 PW/allocate.f90 1.1.1.1 PW/allocate_fft.f90 1.1.1.1 PW/allocate_locpot.f90 1.1.1.1 PW/allocate_nlpot.f90 1.1.1.1 PW/allocate_wfc.f90 1.1.1.1 PW/allowed.f90 1.1.1.1 PW/atomic_rho.f90 1.1.1.1 PW/atomic_wfc.f90 1.1.1.1 PW/bachel.f90 1.1.1.1 PW/becmod.f90 1.1.1.1 PW/bfgs.f90 1.1.1.1 PW/c_bands.f90 1.1.1.1 PW/c_gemm.f90 1.1.1.1 PW/ccalbec.f90 1.1.1.1 PW/ccgdiagg.f90 1.1.1.1 PW/cdiagh.f90 1.1.1.1 PW/cdiaghg.f90 1.1.1.1 PW/cdiisg.f90 1.1.1.1 PW/cegterg.f90 1.1.1.1 PW/cft.f90 1.1.1.1 PW/cft3.f90 1.1.1.1 PW/cft3s.f90 1.1.1.1 PW/cft_3.f90 1.1.1.1 PW/cfts_3.f90 1.1.1.1 PW/cgramg1.f90 1.1.1.1 PW/checkallsym.f90 1.1.1.1 PW/checksym.f90 1.1.1.1 PW/cinitcgg.f90 1.1.1.1 PW/clocks.f90 1.1.1.1 PW/constrain.f90 1.1.1.1 PW/conv_to_num.f90 1.1.1.1 PW/coset.f90 1.1.1.1 PW/cryst_to_car.f90 1.1.1.1 PW/cubicsym.f90 1.1.1.1 PW/d_matrix.f90 1.1.1.1 PW/data_structure.f90 1.1.1.1 PW/date_and_tim.f90 1.1.1.1 PW/davcio.f90 1.1.1.1 PW/delta_e.f90 1.1.1.1 PW/deriv_drhoc.f90 1.1.1.1 PW/diropn.f90 1.1.1.1 PW/dndepsilon.f90 1.1.1.1 PW/dndtau.f90 1.1.1.1 PW/dprojdepsilon.f90 1.1.1.1 PW/dprojdtau.f90 1.1.1.1 PW/dqvan2.f90 1.1.1.1 PW/drhoc.f90 1.1.1.1 PW/dsum.f90 1.1.1.1 PW/dvloc_of_g.f90 1.1.1.1 PW/dylmr2.f90 1.1.1.1 PW/efermit.f90 1.1.1.1 PW/eqvect.f90 1.1.1.1 PW/erf.f90 1.1.1.1 PW/error_handler.f90 1.1.1.1 PW/estimate.f90 1.1.1.1 PW/fftw.f90 1.1.1.1 PW/funct.f90 1.1.1.1 PW/functionals.f90 1.1.1.1 PW/g_psi_mod.f90 1.1.1.1 PW/gk_sort.f90 1.1.1.1 PW/gweights.f90 1.1.1.1 PW/hexsym.f90 1.1.1.1 PW/hpsort.f90 1.1.1.1 PW/io.f90 1.1.1.1 PW/iweights.f90 1.1.1.1 PW/latgen.f90 1.1.1.1 PW/linmin.f90 1.1.1.1 PW/lsda_functionals.f90 1.1.1.1 PW/multable.f90 1.1.1.1 PW/n_plane_waves.f90 1.1.1.1 PW/para.f90 1.1.1.1 PW/pencils.f90 1.1.1.1 PW/psymrho.f90 1.1.1.1 PW/pwcom.f90 1.1.1.1 PW/pwscf.f90 1.1.1.1 PW/random.f90 1.1.1.1 PW/read_conf_from_file.f90 1.1.1.1 PW/read_pseudo.f90 1.1.1.1 PW/recips.f90 1.1.1.1 PW/reduce.f90 1.1.1.1 PW/restart.f90 1.1.1.1 PW/restart_from_file.f90 1.1.1.1 PW/restart_in_electrons.f90 1.1.1.1 PW/restart_in_ions.f90 1.1.1.1 PW/rho2zeta.f90 1.1.1.1 PW/ruotaijk.f90 1.1.1.1 PW/s_axis_to_ca.f90 1.1.1.1 PW/s_gemm.f90 1.1.1.1 PW/save_in_cbands.f90 1.1.1.1 PW/save_in_electrons.f90 1.1.1.1 PW/save_in_ions.f90 1.1.1.1 PW/saveall.f90 1.1.1.1 PW/scala_cdiag.f90 1.1.1.1 PW/scala_cdiaghg.f90 1.1.1.1 PW/scala_utils.f90 1.1.1.1 PW/scatter.f90 1.1.1.1 PW/seqopn.f90 1.1.1.1 PW/set_kplusq.f90 1.1.1.1 PW/set_kup_and_kdw.f90 1.1.1.1 PW/set_vrs.f90 1.1.1.1 PW/setqf.f90 1.1.1.1 PW/setupkpt.f90 1.1.1.1 PW/simpson.f90 1.1.1.1 PW/sph_bes.f90 1.1.1.1 PW/startup.f90 1.1.1.1 PW/sumkt.f90 1.1.1.1 PW/swap.f90 1.1.1.1 PW/trntns.f90 1.1.1.1 PW/trnvect.f90 1.1.1.1 PW/tweights.f90 1.1.1.1 PW/vcsubs.f90 1.1.1.1 PW/volume.f90 1.1.1.1 PW/vpack.f90 1.1.1.1 PW/w0gauss.f90 1.1.1.1 PW/w1gauss.f90 1.1.1.1 PW/wgauss.f90 1.1.1.1 PW/which_dft.f90 1.1.1.1 PW/write_config_to_file.f90 1.1.1.1 PW/write_ns.f90 1.1.1.1 PW/broadcast.f90 1.1.1.1 PW/cft_fftw.f90 1.1.1.1 PW/cft_sgi.f90 1.1.1.1 PW/cft_sp.f90 1.1.1.1 PW/cft_sun.f90 1.1.1.1 PW/cft_t3e.f90 1.1.1.1 PW/cgather_sym.f90 1.1.1.1 PW/check.f90 1.1.1.1 PW/divide.f90 1.1.1.1 PW/divide_et_impera.f90 1.1.1.1 PW/dynamics.f90 1.1.1.1 PW/efermig.f90 1.1.1.1 PW/electrons.f90 1.1.1.1 PW/error.f90 1.1.1.1 PW/ewald.f90 1.1.1.1 PW/fft_scatter.f90 1.1.1.1 PW/force_cc.f90 1.1.1.1 PW/force_corr.f90 1.1.1.1 PW/force_ew.f90 1.1.1.1 PW/force_hub.f90 1.1.1.1 PW/force_lc.f90 1.1.1.1 PW/force_us.f90 1.1.1.1 PW/forces.f90 1.1.1.1 PW/g_psi.f90 1.1.1.1 PW/gather.f90 1.1.1.1 PW/gen_at_dj.f90 1.1.1.1 PW/gen_at_dy.f90 1.1.1.1 PW/gen_us_dj.f90 1.1.1.1 PW/gen_us_dy.f90 1.1.1.1 PW/ggen.f90 1.1.1.1 PW/good_fft_dimension.f90 1.1.1.1 PW/gradcorr.f90 1.1.1.1 PW/h_1psi.f90 1.1.1.1 PW/h_psi.f90 1.1.1.1 PW/hinit0.f90 1.1.1.1 PW/hinit1.f90 1.1.1.1 PW/init_ns.f90 1.1.1.1 PW/init_pool.f90 1.1.1.1 PW/init_run.f90 1.1.1.1 PW/init_us_1.f90 1.1.1.1 PW/init_us_2.f90 1.1.1.1 PW/init_vloc.f90 1.1.1.1 PW/input.f90 1.1.1.1 PW/intel.pcl 1.1.1.1 PW/interpolate.f90 1.1.1.1 PW/invmat.f90 1.1.1.1 PW/io_pot.f90 1.1.1.1 PW/ions.f90 1.1.1.1 PW/irrek.f90 1.1.1.1 PW/kpoint_grid.f90 1.1.1.1 PW/lchk_tauxk.f90 1.1.1.1 PW/maximum.f90 1.1.1.1 PW/mix_pot.f90 1.1.1.1 PW/mix_rho.f90 1.1.1.1 PW/mode_group.f90 1.1.1.1 PW/move_ions.f90 1.1.1.1 PW/new_ns.f90 1.1.1.1 PW/newd.f90 1.1.1.1 PW/openfil.f90 1.1.1.1 PW/ortho.f90 1.1.1.1 PW/orthoatwfc.f90 1.1.1.1 PW/poolbcast.f90 1.1.1.1 PW/poolextreme.f90 1.1.1.1 PW/poolrecover.f90 1.1.1.1 PW/poolreduce.f90 1.1.1.1 PW/poolscatter.f90 1.1.1.1 PW/potinit.f90 1.1.1.1 PW/print_clock_pw.f90 1.1.1.1 PW/punch.f90 1.1.1.1 PW/qvan2.f90 1.1.1.1 PW/read_file.f90 1.1.1.1 PW/read_ncpp.f90 1.1.1.1 PW/readin.f90 1.1.1.1 PW/readnewvan.f90 1.1.1.1 PW/readvan.f90 1.1.1.1 PW/remove_atomic_rho.f90 1.1.1.1 PW/rgen.f90 1.1.1.1 PW/rotate_wfc.f90 1.1.1.1 PW/s_1psi.f90 1.1.1.1 PW/s_psi.f90 1.1.1.1 PW/scale_h.f90 1.1.1.1 PW/scnds.f90 1.1.1.1 PW/scopy_t3e.f90 1.1.1.1 PW/set_fft_dim.f90 1.1.1.1 PW/set_pencils.f90 1.1.1.1 PW/set_rhoc.f90 1.1.1.1 PW/setlocal.f90 1.1.1.1 PW/setup.f90 1.1.1.1 PW/setv.f90 1.1.1.1 PW/sgam_at.f90 1.1.1.1 PW/sgam_ph.f90 1.1.1.1 PW/sgama.f90 1.1.1.1 PW/show_memory.f90 1.1.1.1 PW/smallg_q.f90 1.1.1.1 PW/stop_pw.f90 1.1.1.1 PW/stres_cc.f90 1.1.1.1 PW/stres_ewa.f90 1.1.1.1 PW/stres_gradcorr.f90 1.1.1.1 PW/stres_har.f90 1.1.1.1 PW/stres_hub.f90 1.1.1.1 PW/stres_knl.f90 1.1.1.1 PW/stres_loc.f90 1.1.1.1 PW/stres_us.f90 1.1.1.1 PW/stress.f90 1.1.1.1 PW/struct_fact.f90 1.1.1.1 PW/sum_band.f90 1.1.1.1 PW/sumkg.f90 1.1.1.1 PW/summary.f90 1.1.1.1 PW/symrho.f90 1.1.1.1 PW/symtns.f90 1.1.1.1 PW/symvect.f90 1.1.1.1 PW/tabd.f90 1.1.1.1 PW/trnvecc.f90 1.1.1.1 PW/update_pot.f90 1.1.1.1 PW/updathes.f90 1.1.1.1 PW/upf_to_internal.f90 1.1.1.1 PW/usnldiag.f90 1.1.1.1 PW/v_of_rho.f90 1.1.1.1 PW/vcsmd.f90 1.1.1.1 PW/vhpsi.f90 1.1.1.1 PW/vloc_of_g.f90 1.1.1.1 PW/wfcinit.f90 1.1.1.1 PW/ylmr2.f90 1.1.1.1 clib/c_getenv.c 1.1.1.1 clib/c_today.c 1.1.1.1 clib/cpflush.c 1.1.1.1 clib/cptimer.c 1.1.1.1 clib/factor.c 1.1.1.1 clib/fft_stick.c 1.1.1.1 clib/Makefile 1.1.1.1 clib/config.h 1.1.1.1 clib/cp.h 1.1.1.1 clib/fftw.c 1.1.1.1 clib/fftw.h 1.1.1.1 clib/indici.c 1.1.1.1 clib/konst.h 1.1.1.1 clib/memstat.c 1.1.1.1 clib/qsort.c 1.1.1.1 clib/readocc.c 1.1.1.1 clib/round2.c 1.1.1.1 flib/adjef.f90 1.1.1.1 flib/cgedi.f90 1.1.1.1 flib/cgefa.f90 1.1.1.1 flib/cp_oneover_v.f90 1.1.1.1 flib/dgemul.f90 1.1.1.1 flib/enthropy.f90 1.1.1.1 flib/erf.f90 1.1.1.1 flib/error.f90 1.1.1.1 flib/forceconv.f90 1.1.1.1 flib/geninv.f90 1.1.1.1 flib/iceil.f90 1.1.1.1 flib/indices.f90 1.1.1.1 flib/inv3.f90 1.1.1.1 flib/itoa.f90 1.1.1.1 flib/miller.f90 1.1.1.1 flib/simpsn.f90 1.1.1.1 flib/sort.f90 1.1.1.1 flib/transto.f90 1.1.1.1 flib/Makefile 1.1.1.1 flib/blas.f 1.1.1.1 flib/blockset.f90 1.1.1.1 flib/dlamch.f 1.1.1.1 flib/eispack.f 1.1.1.1 flib/gridsetup.f90 1.1.1.1 flib/hangup.f90 1.1.1.1 flib/ilcm.f 1.1.1.1 flib/indxg2l.f 1.1.1.1 flib/indxg2p.f 1.1.1.1 flib/indxl2g.f 1.1.1.1 flib/infog1l.f 1.1.1.1 flib/infog2l.f 1.1.1.1 flib/lapack.f 1.1.1.1 flib/lapack_t3e.f 1.1.1.1 flib/localdim.f90 1.1.1.1 flib/localindex.f90 1.1.1.1 flib/matmul.f90 1.1.1.1 flib/npreroc.f 1.1.1.1 flib/numroc.f 1.1.1.1 flib/ownerof.f90 1.1.1.1 flib/proc_grid.f 1.1.1.1 flib/reduce.f90 1.1.1.1 flib/startup.f90 1.1.1.1 flib/syncronize.f90 1.1.1.1 flib/work.pcl 1.1.1.1 include/fpmd.h 1.1.1.1 include/machine.h 1.1.1.1 include/machine.h.README 1.1.1.1 include/opt_param.h 1.1.1.1 install/Make.alpha 1.1.1.1 install/Make.alphaMPI 1.1.1.1 install/Make.beo_ifc 1.1.1.1 install/Make.beowulf 1.1.1.1 install/Make.cp90.aix 1.1.1.1 install/Make.cp90.alpha 1.1.1.1 install/Make.cp90.alphasc 1.1.1.1 install/Make.cp90.ibmsp 1.1.1.1 install/Make.cp90.irix 1.1.1.1 install/Make.cp90.lnx.absoft 1.1.1.1 install/Make.cp90.lnx.intel 1.1.1.1 install/Make.cp90.lnx.pgi 1.1.1.1 install/Make.cp90.origin 1.1.1.1 install/Make.cp90.qsw 1.1.1.1 install/Make.cp90.sx5 1.1.1.1 install/Make.cp90.t3e 1.1.1.1 install/Make.fpmd.aix 1.1.1.1 install/Make.fpmd.alpha 1.1.1.1 install/Make.fpmd.alphasc 1.1.1.1 install/Make.fpmd.ibmsp 1.1.1.1 install/Make.fpmd.irix 1.1.1.1 install/Make.fpmd.lnx.absoft 1.1.1.1 install/Make.fpmd.lnx.alpha 1.1.1.1 install/Make.fpmd.lnx.intel 1.1.1.1 install/Make.fpmd.lnx.pgi 1.1.1.1 install/Make.fpmd.origin 1.1.1.1 install/Make.fpmd.t3e 1.1.1.1 install/Make.fujitsu 1.1.1.1 install/Make.hitachi 1.1.1.1 install/Make.ibm 1.1.1.1 install/Make.ibmsp 1.1.1.1 install/Make.origin 1.1.1.1 install/Make.pc_abs 1.1.1.1 install/Make.pc_ifc 1.1.1.1 install/Make.pc_pgi 1.1.1.1 install/Make.rules_cpp 1.1.1.1 install/Make.rules_nocpp 1.1.1.1 install/Make.sun 1.1.1.1 install/Make.sunmpi 1.1.1.1 install/Make.t3e 1.1.1.1 install/Makefile 1.1.1.1 install/moduledep.c 1.1.1.1 install/shdep 1.1.1.1 install/sizeof.c 1.1.1.1 pseudo/Al.vbc.UPF 1.1.1.1 pseudo/As.gon.UPF 1.1.1.1 pseudo/CUS.RRKJ3.UPF 1.1.1.1 pseudo/CuUS.RRKJ3.UPF 1.1.1.1 pseudo/Ga.gon.UPF 1.1.1.1 pseudo/NiUS.RRKJ3.UPF 1.1.1.1 pseudo/O.LDA.US.RRKJ3.UPF 1.1.1.1 pseudo/Si.vbc.UPF 1.1.1.1 pwtools/Makefile 1.1.1.1 pwtools/band_plot.f90 1.1.1.1 pwtools/dynmat.f90 1.1.1.1 pwtools/dynmat.f90.new 1.1.1.1 pwtools/dynmat.f90.verynew 1.1.1.1 pwtools/fqha.f90 1.1.1.1 pwtools/intel.pcl 1.1.1.1 pwtools/lambda.f90 1.1.1.1 pwtools/matdyn.f90 1.1.1.1 pwtools/q2r.f90 1.1.1.1 pwtools/rigid.f90 1.1.1.1 upftools/Makefile 1.1.1.1 upftools/any2upf.f90 1.1.1.1 upftools/cpmd2upf.f90 1.1.1.1 upftools/fhi2upf.f90 1.1.1.1 upftools/ncpp2upf.f90 1.1.1.1 upftools/oldcp2upf.f90 1.1.1.1 upftools/UPF 1.1.1.1 upftools/nclib.f90 1.1.1.1 upftools/read_upf.f90 1.1.1.1 upftools/rrkj2upf.f90 1.1.1.1 upftools/uspp2upf.f90 1.1.1.1 upftools/vanderbilt.f90 1.1.1.1 upftools/vdb2upf.f90 1.1.1.1 upftools/write_upf.f90 1.1.1.1 | O-sesame |
This page was created on Thu Oct 1 10:35:45 2009 using cl2html written by Simon Josefsson.