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
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install/Make.fpmd.irix 1.1.1.1
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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

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