`QE-modes` User's Guide (v.6.0)

1 Introduction

This guide covers the usage of QE-modes package (version 6.0): an open-source collection of Emacs major-modes for making the editing of QUANTUM ESPRESSO (QE) input files somewhat easier and more comfortable with Emacs editor. The package provides syntax highlighting (see Figure 1), basic auto-indentation, and several utility commands.

2 Terms of use

QE-modes is free software, released under the GNU General Public License. See:
http://www.gnu.org/licenses/old-licenses/gpl-2.0.txt, or the file License in the QUANTUM ESPRESSO distribution.

The QE-modes package was originally written by Anton Kokalj. The implementation of QE-modes was made possible by several useful and helpful resources that are gratefully acknowledged, in particular: Mode Tutorial of Scott Andrew Borton (https://www.emacswiki.org/emacs/ModeTutorial (for indentation code), Derived Mode and Sample Mode pages (https://www.emacswiki.org/emacs/DerivedMode, https://www.emacswiki.org/emacs/SampleMode) as well as the very useful resources of Xah Lee (http://ergoemacs.org/emacs/elisp_syntax_coloring.html). Last but not the least Sebastijan Peljhan is acknowledged for his work on xsf-mode that inspired the idea of writing the QE-modes.

**Figure:** A `pw.x` input file opened with `pw-mode` in Emacs. Note the highlighted elements: namelists and their variables (blue and brown), cards and their flags (purple and green), comments (red), string and logical variable values (burgundy and cyan, respectively). Note that mistyped variable (i.e. `ibrv` instead of `ibrav`) is not highlighted.

3 Installation

The installation of QE-modes package consists of two parts: (i) installing the package itself and (ii) informing Emacs about it by editing the user-init-file (typically $HOME/.emacs).

3.1 Installing the `QE-modes` package

Once the QE-modes-6.0.tar.gz archive is unpacked and you are located in its root directory, the installation is trivial. Simply copy the whole qe-modes subdirectory to appropriate place. To facilitate this copying on Unix-like operating systems, one can use:

   ./install.sh

which will install the package in the qe-modes subdirectory of the $HOME/.emacs.d/ directory. If you prefer to install it into other directory, then use:

prefix=where-to-install ./install.sh

which will install the package in the qe-modes subdirectory of where-to-install directory.

3.2 Editing the `user-init-file` file

An example snippet of user-init-file for QE-modes is provided by the qe-modes.emacs file in the package root directory and the text below explains it. In particular, to use the installed QE-modes in Emacs, add the following to your user-init-file (e.g. $HOME/.emacs):

;; make sure package is visible to emacs (if needed)
(add-to-list 'load-path "/full/path/name/of/qe-modes")

;; load the package
(require 'qe-modes)

where /full/path/name/of is the directory where the qe-modes are installed (either the $HOME/.emacs.d/ or the above where-to-install).

Furthermore, we can specify some filename patterns so that Emacs will automatically recognize from the filename if it is some variant of the QUANTUM ESPRESSO input file. Say that we use the .in extension for the QUANTUM ESPRESSO input files in general and more specifically, the pw., scf., relax., and vc-relax. prefixes for the pw.x input files and neb., ph., and pp. prefixes for the neb.x, ph.x, and pp.x input files. These filename recognitions can be achieved by:

;; automatically open the *.in files with generic QE mode
(add-to-list 'auto-mode-alist '("\\.in\\'" . qe-mode))

;; automatically open the pw*.in, scf*.in, relax*in, vc-relax*.in files
;; with pw.x mode
(add-to-list 'auto-mode-alist '("pw.*\\.in\\'" . pw-mode))
(add-to-list 'auto-mode-alist '("scf.*\\.in\\'" . pw-mode))
(add-to-list 'auto-mode-alist '("relax.*\\.in\\'" . pw-mode))
(add-to-list 'auto-mode-alist '("vc-relax.*\\.in\\'" . pw-mode))

;; automatically open the neb*.in files with neb.x mode
(add-to-list 'auto-mode-alist '("neb.*\\.in\\'" . neb-mode))

;; automatically open the ph*.in files with ph.x mode
(add-to-list 'auto-mode-alist '("ph.*\\.in\\'" . ph-mode))

;; automatically open the pp*.in files with pp.x mode
(add-to-list 'auto-mode-alist '("pp.*\\.in\\'" . pp-mode))

Beware that the more general *.in pattern for the generic qe-mode¹ should be specified first or else any *.in file will be recognized as generic QE input file.

For those who are fans of regular-expressions, the above four lines for pw-mode can be expressed by the following one-liner:

   (add-to-list 'auto-mode-alist '("\\(pw\\|scf\\|\\(?:vc-\\)?relax\\).*\\.in\\'" . pw-mode))

Once the package is installed according to the above instructions, we are ready to use it. Let us, for the sake of example, open an existing pw.x input file whose name does not match the above specified filename pattern for the pw-mode. In such cases we can load the mode with M-x pw-mode command and we will get the content of the file highlighted as in Figure 1.

4 Usage

4.1 Available modes defined by `qe-modes`

The QE-modes package contains a generic qe-mode and the following specific modes: pw-mode, neb-mode, cp-mode, ph-mode, ld1-mode, and pp-mode. The difference between them is only in the extent of the syntax highlighting and auto-indentation. Namely, these modes recognize and highlight namelists (and their variables) and cards (and their options/flags) that they know about. The generic qe-mode is aware of all of them for all those QUANTUM ESPRESSO programs that have explicit documentation in the form of INPUT_PROG.html files (where PROGtypically stands for the uppercase name of the program). In contrast, a given specific mode is aware only of namelists, variables, cards, and options of the corresponding program.

**Figure:** The result of executing the `M-x pp-insert-template` command, which insert a template for the `pp.x` input file into the current buffer.

4.2 Commands

The QE-modes package provides the following commands:

$\bullet$ M-X mode-mode: toggles the respective mode, where mode is one of qe, pw, neb, cp, ph, ld1, or pp
$\bullet$ M-x indent-region: or C-M-\
indents region according to qe-modes rules, i.e., namelist and card names are left aligned to the first column, while their content is indented by qe-indent spaces to the right (see Figure 1; default value of qe-indent is 3)
$\bullet$ M-x prog-insert-template: inserts a respective input file template (see Figure 2; this command may not be defined for all the progs).
$\bullet$ M-x prog-NAMELIST: inserts a blank namelist section named NAMELIST
$\bullet$ M-x prog-CARD: inserts a blank card section named CARD
$\bullet$ M-x prog-variable: inserts a namelist variable named variable

The above italicized words have the following meaning:

prog stands for the lowercase name of respective program without the .x suffix (i.e. it is the lowercase variant of the PROG in the respective INPUT_PROG.html filename)
NAMELIST is the uppercase name for a given Fortran namelist
CARD is the uppercase name for a given card
variable is the lowercase name for a given namelist' variable

Note that in the above commands the spelling of namelist and card names (NAMELIST and CARD) are intentionally made uppercase as to differentiate them from the names of variables which are intentionally made lowercase.²

4.3 Auto-completion mechanism

It may at first seem that the above described commands are not a big deal. But given that QUANTUM ESPRESSO contains hundreds of variables it is difficult to remember the precise spelling for all of them. It is here where these commands becomes useful due to Emacs auto-completion mechanism. For example, typing a space or tab after M-x pw-C prints all the namelists and cards that starts with letter ``C'', i.e.:

   Possible completions are:
   pw-CELL                              pw-CELL_PARAMETERS
   pw-CONSTRAINTS                       pw-CONTROL

whereas typing a space or tab after M-x pw-c prints all the pw.x variables that starts with letter ``c'', i.e.:

   Possible completions are:
   pw-c                                 pw-calculation
   pw-cell_dofree                       pw-cell_dynamics
   pw-cell_factor                       pw-celldm
   pw-constrained_magnetization         pw-conv_thr
   pw-conv_thr_init                     pw-conv_thr_multi
   pw-cosab                             pw-cosac
   pw-cosbc

From this list we can see that there is only one variable that starts with ``ca'', hence typing M-x pw-ca[space][return], where [space][return] stands for space and return keys, prints at the point position of the current buffer:

   calculation = ''

4.4 Controlling indentation

The basic indentation offset in qe-modes is 3. It is controlled by qe-indent variable. Hence if you want to change it, add the following into your user-init-file (e.g. $HOME/.emacs):

(setq qe-indent myOffset)

where myOffset is the integer value of the offset of your choice. For no indentation, set the qe-indent to 0 (this implies that auto-indentation will make all lines non-indented).

To disable the auto-indentation for a given mode (are you really sure you want to do this), add the following into your user-init-file:

(add-hook 'mode-mode (lambda () (setq indent-line-function 'indent-relative)))

where mode is qe, pw, neb, cp, ph, ld1, or pp.

4.5 Note to `Vi` users

A simple way to get a QE-modes aware Vi-compatible editor is to use the Evil package - an extensible vi layer for Emacs (https://bitbucket.org/lyro/evil/wiki/Home). With the Evil mode enabled, Emacs will behave like the Vi editor, but with the QE-modes support.

About this document ...

QE-modes User's Guide (v.6.0)

This document was generated using the LaTeX2HTML translator Version 2008 (1.71)

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The translation was initiated by Filippo Spiga on 2016-10-04

Footnotes

...qe-mode ¹: Please note the difference between qe-modes and qe-mode: the first implies the whole package, whereas the second means the generic QE mode, which is only one among the available modes in the qe-modes package.
... lowercase.²: Note that in QUANTUM ESPRESSO the namelist and variable names are case-insensitive, while card names are case-sensitive.

Filippo Spiga 2016-10-04

QE-modes User's Guide (v.6.0)

Footnotes

`QE-modes` User's Guide (v.6.0)