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fabrizio22 2019-03-04 17:06:34 +01:00
parent df10e23ed6 a62adae6b8
commit cfd2d4571a
137 changed files with 13034 additions and 3699 deletions
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7
CPV/Doc/INPUT_CP.html
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@ -46,7 +46,7 @@
<tr><th style="margin: 3 3 3 10; background: #005789; background: linear-gradient(rgba(0,87,137,1),rgba(0,119,189,1)); color: #ffffee; ">
<h1 style="margin: 10 10 10 15; text-align: left;"> Input File Description </h1>
<h2 style="margin: 10 10 10 15; text-align: left;"> Program:
cp.x / CP / Quantum Espresso<span style="font-weight: normal;"> (version: svn)</span>
cp.x / CP / Quantum Espresso<span style="font-weight: normal;"> (version: 6.4)</span>
</h2>
</th></tr>
<tr><td style="padding: 10 3 3 3; background: #ffffff; color: #222222; ">
@ -586,7 +586,8 @@ See also etot_conv_thr - both criteria must be satisfied.
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
'small': memory-saving tricks are implemented. Currently:
'small': NO LONGER IMPLEMENTED SINCE v.6.3
memory-saving tricks are implemented. Currently:
- the G-vectors are sorted only locally, not globally
- they are not collected and written to file
For large systems, the memory and time gain is sizable
@ -3938,7 +3939,7 @@ ENDRULES
</td></tr>
</table>
<small>
This file has been created by helpdoc utility on Tue Oct 23 15:42:16 CEST 2018.
This file has been created by helpdoc utility on Fri Mar 01 17:56:47 CET 2019.
</small>
</body>
</html>

7
CPV/Doc/INPUT_CP.txt
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@ -3,7 +3,7 @@
------------------------------------------------------------------------
INPUT FILE DESCRIPTION
Program: cp.x / CP / Quantum Espresso (version: svn)
Program: cp.x / CP / Quantum Espresso (version: 6.4)
------------------------------------------------------------------------
@ -311,7 +311,8 @@ NAMELIST: &CONTROL
Type: CHARACTER
Default: 'default'
Description: 'small': memory-saving tricks are implemented. Currently:
Description: 'small': NO LONGER IMPLEMENTED SINCE v.6.3
memory-saving tricks are implemented. Currently:
- the G-vectors are sorted only locally, not globally
- they are not collected and written to file
For large systems, the memory and time gain is sizable
@ -2490,4 +2491,4 @@ CARD: AUTOPILOT
===END OF CARD==========================================================
This file has been created by helpdoc utility on Tue Oct 23 15:42:16 CEST 2018
This file has been created by helpdoc utility on Fri Mar 01 17:56:47 CET 2019

4
CPV/Doc/INPUT_CPPP.html
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@ -46,7 +46,7 @@
<tr><th style="margin: 3 3 3 10; background: #005789; background: linear-gradient(rgba(0,87,137,1),rgba(0,119,189,1)); color: #ffffee; ">
<h1 style="margin: 10 10 10 15; text-align: left;"> Input File Description </h1>
<h2 style="margin: 10 10 10 15; text-align: left;"> Program:
cppp.x / CP / Quantum Espresso<span style="font-weight: normal;"> (version: svn)</span>
cppp.x / CP / Quantum Espresso<span style="font-weight: normal;"> (version: 6.4)</span>
</h2>
</th></tr>
<tr><td style="padding: 10 3 3 3; background: #ffffff; color: #222222; ">
@ -406,7 +406,7 @@ to be read and plotted
</td></tr>
</table>
<small>
This file has been created by helpdoc utility on Fri Jun 22 17:11:00 CEST 2018.
This file has been created by helpdoc utility on Fri Mar 01 17:56:48 CET 2019.
</small>
</body>
</html>

4
CPV/Doc/INPUT_CPPP.txt
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@ -3,7 +3,7 @@
------------------------------------------------------------------------
INPUT FILE DESCRIPTION
Program: cppp.x / CP / Quantum Espresso (version: svn)
Program: cppp.x / CP / Quantum Espresso (version: 6.4)
------------------------------------------------------------------------
@ -225,4 +225,4 @@ NAMELIST: &INPUTPP
===END OF NAMELIST======================================================
This file has been created by helpdoc utility on Fri Jun 22 17:10:59 CEST 2018
This file has been created by helpdoc utility on Fri Mar 01 17:56:48 CET 2019

2
CPV/Doc/Makefile
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@ -1,4 +1,4 @@
VERSION = svn
VERSION = git
HELPDOC = ../../dev-tools/helpdoc -version $(VERSION)
LATEX = pdflatex
LATEX2HTML = latex2html

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18
CPV/Doc/user_guide.tex
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@ -1,5 +1,5 @@
\documentclass[12pt,a4paper]{article}
\def\version{6.3}
\def\version{6.4}
\def\qe{{\sc Quantum ESPRESSO}}
\usepackage{html}
@ -124,16 +124,18 @@ Symlinks to executable programs will be placed in the \texttt{bin/} subdirectory
As a final check that compilation was successful,
you may want to run some or all of the tests
and examples. Please see the general User's Guide for their setup. Automated tests for \cpx\ are in directory
\texttt{tests/} and can be run via the
script \texttt{check\_cp.x.j}
and examples.
Automated tests for \cpx\ are in directory
\texttt{test-suite/} and can be run via the
\texttt{Makefile} found there.
Please see the general User's Guide for their setup.
You may take the tests and examples distributed
with \CP\ as templates for writing your own input
files. Input files for tests are contained
in \texttt{tests/} subdirectory with file type
\texttt{*.in1}, \texttt{*.in2}, ... . Input file for examples
are produced if you run the examples in the
files. Input files for tests are contained in
subdirectories \texttt{test-suite/cp\_*} with file type
\texttt{*.in1}, \texttt{*.in2}, ... . Input files for examples
are produced, if you run the examples, in the
\texttt{results/} subdirectories, with names ending
with \texttt{.in}.

60
Doc/Makefile
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@ -21,43 +21,51 @@ clean:
- rm -f INPUT_*.html INPUT_*.txt INPUT_*.xml qe-input-ref.html
developer_man: developer_man.pdf
rm -rf developer_man/
latex2html \
- rm -rf developer_man/
- latex2html \
-t "Developer's Manual for Quantum-ESPRESSO" \
-html_version 3.2,math \
-toc_depth 3 -split 3 -toc_stars -show_section_numbers \
-local_icons -image_type png \
developer_man.tex
cd developer_man; \
for file in *.html; do \
cp $$file /tmp/$$file; \
cat /tmp/$$file | sed 's/HREF="http/NAME="http/g' | sed 's/mathend000#//g' - > $$file; \
rm -f /tmp/$$file; \
done
@echo ""
@echo "***"
@echo "*** Developer's Manual created in developers_manual/developers_manual.html"
@echo "***"
@echo ""
if test -d developer_man; then \
cd developer_man; \
for file in *.html; do \
cp $$file /tmp/$$file; \
cat /tmp/$$file | sed 's/HREF="http/NAME="http/g' | sed 's/mathend000#//g' - > $$file; \
rm -f /tmp/$$file; \
done; \
fi
@if test -d developer_man; then \
echo ""; \
echo "***"; \
echo "*** Developer's Manual created in developers_manual/developers_manual.html"; \
echo "***"; \
echo ""; \
fi
user_guide: user_guide.pdf
rm -rf user_guide/
latex2html \
- rm -rf user_guide/
- latex2html \
-t "User's Guide for Quantum-ESPRESSO" \
-html_version 3.2,math \
-toc_depth 5 -split 5 -toc_stars -show_section_numbers \
-local_icons -image_type png \
user_guide.tex
cd user_guide; \
for file in *.html; do \
cp $$file /tmp/$$file; \
cat /tmp/$$file | sed 's/HREF="http/NAME="http/g' | sed 's/mathend000#//g' - > $$file; \
rm -f /tmp/$$file; \
done
@echo ""
@echo "***"
@echo "*** User's Guide created in user_guide/user_guide.html"
@echo "***"
@echo ""
if test -d user_guide; then \
cd user_guide; \
for file in *.html; do \
cp $$file /tmp/$$file; \
cat /tmp/$$file | sed 's/HREF="http/NAME="http/g' | sed 's/mathend000#//g' - > $$file; \
rm -f /tmp/$$file; \
done; \
fi
@if test -d user_guide; then \
echo ""; \
echo "***"; \
echo "*** User's Guide created in user_guide/user_guide.html"; \
echo "***"; \
echo ""; \
fi
brillouin_zones: brillouin_zones.pdf

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14
Doc/release-notes
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@ -1,4 +1,10 @@
New in development version:
New in version 6.4:
* Experimental version of SCDM localization with k-points, activated like for
k=0 by specifying in &system namelist a value > 0 for "localization_thr".
* It is now possible to limit the number of xml step elements printed out
for relaxation or molecular dynamics simulation, by setting the environment
variable MAX_XML_STEPS. Useful in case of very long trajectories to avoid
issues due to too large file size.
* EPW works with ultrasoft pseudopotentials (F. Giustino, S. Poncé, R. Margine)
* New code hp.x to compute Hubbard parameters using density-functional
perturbation theory (experimental stage) (I. Timrov, N. Marzari, and M. Cococcioni,
@ -10,7 +16,7 @@ New in development version:
and M. Cococcioni, in preparation)
* XDM now works also for USPP and norm-conserving PP
Problems fixed in development version (+ = in qe-6.3-backports as well) :
Problems fixed in version 6.4 (+ = in qe-6.3-backports as well) :
+ index not correctly initialized in LSDA phonon with core corrections
+ GTH pseudopotentials in analytical form wrongly computed in some cases
+ projwfc.x not working with new xml format in noncolinear/spinorbit case
@ -31,7 +37,7 @@ Problems fixed in development version (+ = in qe-6.3-backports as well) :
pseudopotentials was not working.
+ bad format in upf%comment when writing the PP_INFO section of UPF v2 PPs
Incompatible changes in development version:
Incompatible changes in version 6.4 version:
* Charge density in the LSDA case is stored as (up+down, up-down) and no longer
as (up,down). Output data format is unchanged to (up+down, up-down)
* Non-symmorphic operations are always allowed and the FFT grid is made
@ -47,7 +53,7 @@ Incompatible changes in development version:
variables of turbo_lanczos.x and turbo_davidson.x. Instead, they are read
from the XML file produced by pw.x. The variable real_space_debug was removed.
Known problems in development version:
Known problems in version 6.4:
* Frequent "dexx is negative" errors with hybrid functionals
New in 6.3 version:

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1
EPW/Makefile
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@ -21,7 +21,6 @@ release:
rm -rf examples/*/epw/out/* examples/*/epw/tmp/* \
examples/*/phonons/out/* examples/*/phonons/tmp/* \
examples/*/phonons/save/* ; \
rm -rf .svn */.svn */*/*.svn */*/*/*.svn */*/*/*/*.svn
cd .. ; tar cfz EPW/EPW-release.tgz EPW-release ; \
rm -rf EPW-release ; cd EPW

8
FFTXlib/Makefile
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@ -49,12 +49,4 @@ TEST0: test0.o libqefft.a
clean :
- /bin/rm -f *.o *.a *.d *.i *~ *_tmp.f90 *.mod *.L
# .PHONY forces execution of a rule irrespective of the presence of an
# updated file with the same name of the rule. In this way, the script
# that generates version.f90 always runs, updating the version if you
# execute "svn update". The update_version script takes care of not
# changing the file if the svn version did not change
.PHONY: all clean
include make.depend

5
GUI/Makefile
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@ -3,8 +3,13 @@ sinclude ../make.inc
# do nothing by default !!!
default:
clean:
- if test -d PWgui ; then ( cd PWgui; $(MAKE) clean ) ; fi
- if test -d QE-modes ; then ( cd QE-modes; $(MAKE) clean ) ; fi
veryclean:
- if test -d Guib ; then ( cd Guib; $(MAKE) veryclean ) ; fi
- if test -d PWgui ; then ( cd PWgui; $(MAKE) distclean ) ; fi
- if test -d QE-modes ; then ( cd QE-modes; $(MAKE) veryclean ) ; fi
distclean: veryclean

2
GUI/PWgui/INSTALL
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@ -12,7 +12,7 @@ The PWgui package comes in two flavors:
(ii) SOURCE PACKAGE
N.B.: for the usage of SVN version of PWgui see file INSTALL.svn
N.B.: for the usage of repository version of PWgui see file INSTALL.repository
________________________________________________________________________

25
GUI/PWgui/INSTALL.repository Normal file
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@ -0,0 +1,25 @@
==============================================================================
* * * INSTALLATION instructions for PWgui as obtained * * *
* * * from the QE repository * * *
==============================================================================
This INSTALL.repository file is located in GUI/PWgui/ directory. To
make the PWgui functional do the following:
Either:
* from the QE root directory call: make gui
Or:
* or from the this directory (i.e. GUI/PWgui) call: make init
* to run the PWgui program, type from this directory: ./pwgui
BEWARE:
To run the "pwgui" you will need the required Tcl-related software.
See the INSTALL file, for the software-requirements of the PWgui
source-package.
--
Anton Kokalj (tone.kokalj@ijs.si), Fri Mar 01 2019

28
GUI/PWgui/INSTALL.svn
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@ -1,28 +0,0 @@
==============================================================================
* * * INSTALLATION instructions for PWgui as obtained * * *
* * * from the QE SVN repository * * *
==============================================================================
This INSTALL.svn file is located in GUI/PWgui/ directory. To "install"
the PWgui do the following:
(i) from GUI/PWgui/ directory call: make svninit
^^^^^^^^^^^^
(ii) define the PWGUI environmental variable (optional for versions >= 4.0),
(iii) add $PWGUI to your path, and
(iv) to launch the PWgui program, type: pwgui
BEWARE:
To run the "pwgui" you will need the required Tcl-related software.
See the INSTALL file, for the software-requirements of the PWgui
source-package.
--
Anton Kokalj (tone.kokalj@ijs.si), Wed Jun 08 2011

3
GUI/PWgui/Makefile
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@ -68,6 +68,7 @@ clean:
-rm -f *~ */*~ */*/*~
-rm -f *.tgz
-rm -f *.tar
-cd doc/pwdocs; $(MAKE) clean
veryclean:
$(MAKE) clean
@ -79,7 +80,7 @@ distclean: veryclean
-cd lib/; rm -f *
cd $(PWGUI_VFS); $(MAKE) distclean
svninit:
init:
-cd doc/pwdocs; $(MAKE)
-if test ! -d lib; then mkdir lib; fi
-cd lib/; rm -f Guib-*;

2
GUI/PWgui/VERSION
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@ -1 +1 @@
svn
6.4

10
GUI/PWgui/doc/pwdocs/Makefile
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@ -19,7 +19,7 @@ all: input_html make_user_guide
links:
( cd $(TOPDIR); $(MAKE) doc )
- ( cd $(TOPDIR); $(MAKE) doc )
for file in $(LINK_FILES); do \
if test ! -f $$file; then ln -sf $(QE_DOC_DIR)/$$file . ; fi; \
done
@ -44,19 +44,15 @@ make_user_guide: links
rm -rf user_guide/
cp -a $(QE_DOC_DIR)/user_guide .
cd user_guide/; \
for file in *.png; do \
convert $$file $${file%.png}.gif; \
rm -f $$file; \
done; \
for file in *.html; do \
cp $$file /tmp/$$file; \
cat /tmp/$$file | sed 's/\.png/\.gif/g' - | sed 's/&nbsp;/ /g' - > $$file; \
cat /tmp/$$file | sed 's/&nbsp;/ /g' - > $$file; \
rm -f /tmp/$$file; \
done
clean: clean_links
-rm -f INPUT_*.html *~
-rm -f INPUT_*.html INPUT_*.txt *~
-rm -f *.tex *.aux *.log *.out *.toc *.gif *.pdf *.png
-rm -rf user_guide/

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4
GUI/PWgui/make.usage
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@ -8,9 +8,9 @@
If you donwloaded any of the *.tgz package, you do not need to
call "make". See INSTALL file instead.
* SVN-related target:
* Repository-related target:
svninit ... initialize the PWgui after it was SVN-downloaded
init ... initialize the PWgui after it was downloaded from repository
* Distribution-related targets:

13
GUI/PWgui/modules/dos/dos-event.tcl Normal file
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@ -0,0 +1,13 @@
tracevar bz_sum w {
switch -glob -- [varvalue bz_sum] {
*tetrahedra* {
widget ngauss disable
widget degauss disable
}
default {
widget ngauss enable
widget degauss enable
}
}
}
varset bz_sum -value {}

52
GUI/PWgui/modules/dos/dos-help.tcl
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@ -45,6 +45,58 @@ directory containing the input data, i.e. the same as in pw.x
}
# ------------------------------------------------------------------------
help bz_sum -helpfmt helpdoc -helptext {
<ul>
<li> <em>Variable: </em><big><b>bz_sum</b></big>
</li>
<br><li> <em>Type: </em>CHARACTER</li>
<br><li> <em>Default: </em>
'smearing' if degauss in given in input 'smearing',
options read from the xml data file otherwise.
</li>
<br><li> <em>Description:</em>
</li>
<blockquote>
<pre> Keyword selecting the method for BZ summation. Available options are:
</pre>
<dl style="margin-left: 1.5em;">
<dt><tt><b>'smearing'</b> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
integration using gaussian smearing. In fact currently
any string not related to tetrahedra defaults to smearing;
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><b>'tetrahedra'</b> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
Tetrahedron method, Bloechl's version:
P.E. Bloechl, "PRB 49, 16223 (1994)"
Requires uniform grid of k-points, to be
automatically generated in pw.x.
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><b>'tetrahedra_lin'</b> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
Original linear tetrahedron method.
To be used only as a reference;
the optimized tetrahedron method is more efficient.
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><b>'tetrahedra_opt'</b> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
Optimized tetrahedron method:
see M. Kawamura, "PRB 89, 094515 (2014)".
</pre></dd>
</dl>
</blockquote>
</ul>
}
# ------------------------------------------------------------------------
help ngauss -helpfmt helpdoc -helptext {
<ul>

47
GUI/PWgui/modules/dos/dos.tcl
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@ -24,22 +24,34 @@ module Dos\#auto -title "PWSCF GUI: module Dos.x" -script {
separator -label "--- DOS ploting options ---"
var ngauss {
-label "Type of gaussian broadening (ngauss):"
-widget radiobox
-value {0 1 -1 99}
-textvalue {
"Simple Gaussian (default)"
"Methfessel-Paxton of order 1"
"Marzari-Vanderbilt \"cold smearing\""
"Fermi-Dirac function"
}
}
var bz_sum {
-label "Method for BZ summation (bz_sum):"
-widget radiobox
-value {
'smearing'
'tetrahedra'
'tetrahedra_lin'
'tetrahedra_opt'
}
-validate string
}
var degauss {
-label "Gaussian broadening \[in Ry\] (degauss):"
-validate fortranreal
}
var ngauss {
-label "Type of gaussian broadening (ngauss):"
-widget radiobox
-value {0 1 -1 99}
-textvalue {
"Simple Gaussian (default)"
"Methfessel-Paxton of order 1"
"Marzari-Vanderbilt \"cold smearing\""
"Fermi-Dirac function"
}
}
var degauss {
-label "Gaussian broadening \[in Ry\] (degauss):"
-validate fortranreal
}
var DeltaE {
-label "Resolution of PDOS plots \[in eV\] (DeltaE):"
@ -59,6 +71,11 @@ module Dos\#auto -title "PWSCF GUI: module Dos.x" -script {
}
}
# ----------------------------------------------------------------------
# take care of specialties
# ----------------------------------------------------------------------
source dos-event.tcl
# ------------------------------------------------------------------------
# source the HELP file
# ------------------------------------------------------------------------

30
GUI/PWgui/modules/ph/ph-help.tcl
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@ -741,9 +741,7 @@ up calculations at q=0 (phonon wavevector) if the sum over
the Brillouin Zone includes k=0 only. The gamma_gamma
trick exploits symmetry and acoustic sum rule to reduce
the number of linear response calculations to the strict
minimum, as it is done in code phcg.x. This option MUST
BE USED if a run with ph.x is to be followed by a run
with d3.x for third-order terms calculation.
minimum, as it is done in code phcg.x.
</pre></blockquote>
</ul>
@ -877,6 +875,32 @@ with offset determined by k1,k2,k3.
}
# ------------------------------------------------------------------------
help read_dns_bare -helpfmt helpdoc -helptext {
<ul>
<li> <em>Variable: </em><big><b>read_dns_bare</b></big>
</li>
<br><li> <em>Type: </em>LOGICAL</li>
<br><li> <em>Default: </em> .false.
</li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
If .true. the PH code tries to read three files in the DFPT+U
calculation: dns_orth, dns_bare, d2ns_bare.
dns_orth and dns_bare are the first-order variations of
the occupation matrix, while d2ns_bare is the second-order
variation of the occupation matrix. These matrices are
computed only once during the DFPT+U calculation. However,
their calculation (especially of d2ns_bare) is computationally
expensive, this is why they are written to file and then can be
read (e.g. for restart) in order to save time.
</pre></blockquote>
</ul>
}
# ------------------------------------------------------------------------
help start_irr -helpfmt helpdoc -helptext {
<ul>

11
GUI/PWgui/modules/ph/ph.tcl
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@ -477,7 +477,16 @@ module PH\#auto -title "PWSCF GUI: module PH.x" -script {
-label "Number of iterations used in mixing of potential (nmix_ph):"
-widget spinint
-fmt %d
}
}
separator -label "--- Miscellaneous ---"
var read_dns_bare {
-label "For DFPT+U: read the dns_* files (read_dns_bare):"
-widget radiobox
-textvalue { Yes No }
-value { .true. .false. }
}
}
page q_k_points -name "q- and k-points" {

17
GUI/PWgui/modules/pp/pp-help.tcl
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@ -519,14 +519,13 @@ help output_format -helpfmt helpdoc -helptext {
0 = format suitable for gnuplot (1D)
1 = format suitable for contour.x (2D)
1 = obsolete format no longer supported
2 = format suitable for plotrho (2D)
3 = format suitable for XCRYSDEN (2D or user-supplied 3D region)
4 = format suitable for gOpenMol (3D)
(formatted: convert to unformatted *.plt)
4 = obsolete format no longer supported
5 = format suitable for XCRYSDEN (3D, using entire FFT grid)
@ -765,12 +764,12 @@ rho(i,j,k) = rho( x0 + e1 * (i-1)/nx
are ignored, the entire FFT grid is written in the
XCRYSDEN format - works for any crystal axis (VERY FAST)
- If "e1", "e2", "e3", "x0" are present, and "e1", "e2", "e3" are parallel
to xyz and parallel to crystal axis, a subset of the
FFT grid that approximately covers the parallelepiped
defined by "e1", "e2", "e3", "x0", is written (presently only
if "output_format" = 4, i.e. gopenmol format) - works only
if the crystal axis are parallel to xyz
- If "e1", "e2", "e3", "x0" are present,
and "e1", "e2", "e3" are parallel to xyz
and parallel to crystal axis, a subset of the FFT
grid that approximately covers the parallelepiped
defined by "e1", "e2", "e3", "x0", is
written - untested, might be obsolete
- Otherwise, the required 3D grid is generated from the
Fourier components (may be VERY slow)

4
GUI/PWgui/modules/pp/pp.tcl
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@ -189,13 +189,11 @@ module PP\#auto -title "PWSCF GUI: module PP.x" -script {
"XCRYSDEN's XSF format (2D or 3D)"
"XCRYSDEN's XSF format (whole unit cell) (3D)"
"format suitable for gnuplot (1D)"
"format suitable for contour.x (2D)"
"format suitable for plotrho (2D)"
"format suitable for gOpenMol (3D)"
"Gaussian cube-file format (3D)"
"format suitable for gnuplot (2D)"
}
-value { 3 5 0 1 2 4 6 7 }
-value { 3 5 0 2 6 7 }
-widget optionmenu
}
var interpolation {

1
GUI/PWgui/modules/pw/commands.tcl
View File

@ -539,6 +539,7 @@ proc ::pwscf::pwReadFilter {moduleObj channel} {
{'martyna-tuckerman' 'm-t' 'mt'}
}
vdw_corr {
{'grimme-d3' 'Grimme-D3' 'DFT-D3' 'dft-d3'}
{'grimme-d2' 'Grimme-D2' 'DFT-D' 'dft-d'}
{'ts-vdw' 'TS', 'ts', ''ts-vdW', 'tkatchenko-scheffler'}
{'xdm''XDM'}

15
GUI/PWgui/modules/pw/pw-event.tcl
View File

@ -357,21 +357,18 @@ tracevar xdm w {
}
tracevar vdw_corr w {
groupwidget dftdG disable
groupwidget xdmG disable
groupwidget tsG disable
groupwidget dftdG disable
groupwidget dftd3G disable
groupwidget xdmG disable
groupwidget tsG disable
if { [varvalue vdw_corr] == "'grimme-d2'" } {
groupwidget dftdG enable
groupwidget xdmG disable
groupwidget tsG disable
} elseif { [varvalue vdw_corr] == "'grimme-d3'" } {
groupwidget dftd3G enable
} elseif { [varvalue vdw_corr] == "'xdm'" } {
groupwidget dftdG disable
groupwidget xdmG enable
groupwidget tsG disable
} elseif { [varvalue vdw_corr] == "'ts-vdw'" } {
groupwidget dftdG disable
groupwidget xdmG disable
groupwidget tsG enable
}
}

258
GUI/PWgui/modules/pw/pw-help.tcl
View File

@ -171,10 +171,11 @@ This flag controls the way wavefunctions are stored to disk :
The resulting format is portable to a different number
of processor, or different kind of parallelization
.FALSE. do not collect wavefunctions, leave them in temporary
.FALSE. OBSOLETE - NO LONGER IMPLEMENTED
do not collect wavefunctions, leave them in temporary
local files (one per processor). The resulting format
is readable only on the same number of processors and
with the same knd of paralleliztio used to write it.
with the same kind of parallelization used to write it.
Note that this flag has no effect on reading, only on writing.
</pre></blockquote>
@ -314,7 +315,7 @@ This directory specifies where to store files generated by
each processor (*.wfc{N}, *.igk{N}, etc.). Useful for
machines without a parallel file system: set "wfcdir" to
a local file system, while "outdir" should be a parallel
or networkfile system, visible to all processors. Beware:
or network file system, visible to all processors. Beware:
in order to restart from interrupted runs, or to perform
further calculations using the produced data files, you
may need to copy files to "outdir". Works only for pw.x.
@ -715,7 +716,7 @@ help gate -helpfmt helpdoc -helptext {
</li>
<blockquote><pre>
In the case of charged cells ("tot_charge" .ne. 0) setting gate = .TRUE.
represents the counter charge (i.e. -tot_charge) not by a homogenous
represents the counter charge (i.e. -tot_charge) not by a homogeneous
background charge but with a charged plate, which is placed at "zgate"
(see below). Details of the gate potential can be found in
T. Brumme, M. Calandra, F. Mauri; "PRB 89, 245406 (2014)".
@ -743,8 +744,9 @@ help ibrav -helpfmt helpdoc -helptext {
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
Bravais-lattice index. If ibrav /= 0, specify EITHER
[ "celldm"(1)-"celldm"(6) ] OR [ "A", "B", "C", "cosAB", "cosAC", "cosBC" ]
Bravais-lattice index. Optional only if space_group is set.
If ibrav /= 0, specify EITHER [ "celldm"(1)-"celldm"(6) ]
OR [ "A", "B", "C", "cosAB", "cosAC", "cosBC" ]
but NOT both. The lattice parameter "alat" is set to
alat = celldm(1) (in a.u.) or alat = A (in Angstrom);
see below for the other parameters.
@ -804,6 +806,10 @@ ibrav structure celldm(2)-celldm(6)
v1 = (a/2, b/2,0), v2 = (-a/2,b/2,0), v3 = (0,0,c)
-9 as 9, alternate description
v1 = (a/2,-b/2,0), v2 = (a/2, b/2,0), v3 = (0,0,c)
91 Orthorhombic one-face base-centered A-type
celldm(2)=b/a
celldm(3)=c/a
v1 = (a, 0, 0), v2 = (0,b/2,-c/2), v3 = (0,b/2,c/2)
10 Orthorhombic face-centered celldm(2)=b/a
celldm(3)=c/a
@ -825,12 +831,20 @@ ibrav structure celldm(2)-celldm(6)
where beta is the angle between axis a and c
13 Monoclinic base-centered celldm(2)=b/a
celldm(3)=c/a,
celldm(4)=cos(ab)
v1 = ( a/2, 0, -c/2),
v2 = (b*cos(gamma), b*sin(gamma), 0),
v3 = ( a/2, 0, c/2),
where gamma is the angle between axis a and b
(unique axis c) celldm(3)=c/a,
celldm(4)=cos(gamma)
v1 = ( a/2, 0, -c/2),
v2 = (b*cos(gamma), b*sin(gamma), 0 ),
v3 = ( a/2, 0, c/2),
where gamma=angle between axis a and b projected on xy plane
-13 Monoclinic base-centered celldm(2)=b/a
(unique axis b) celldm(3)=c/a,
celldm(5)=cos(beta)
v1 = ( a/2, -b/2, 0),
v2 = ( a/2, b/2, 0),
v3 = (c*cos(beta), 0, c*sin(beta)),
where beta=angle between axis a and c projected on xz plane
14 Triclinic celldm(2)= b/a,
celldm(3)= c/a,
@ -1312,13 +1326,16 @@ help use_all_frac -helpfmt helpdoc -helptext {
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
if (.TRUE.) do not discard symmetry operations with an
associated fractionary translation that does not send the
real-space FFT grid into itself. These operations are
incompatible with real-space symmetrization but not with the
new G-space symmetrization. BEWARE: do not use for phonons
and for hybrid functionals! Both still use symmetrization
in real space.
if (.FALSE.) force real-space FFT grids to be commensurate with
fractionary translations of non-symmorphic symmetry operations,
if present (e.g.: if a fractional translation (0,0,c/4) exists,
the FFT dimension along the c axis must be multiple of 4).
if (.TRUE.) do not impose any constraints to FFT grids, even in
the presence of non-symmorphic symmetry operations.
BEWARE: use_all_frac=.TRUE. may lead to wrong results for
hybrid functionals and phonon calculations. Both cases use
symmetrization in real space that works for non-symmorphic
operations only if the real-space FFT grids are commensurate.
</pre></blockquote>
</ul>
@ -1800,6 +1817,28 @@ In QE =&lt; 5.0.2 it defaulted to nqx1=nqx2=nqx3=1.
}
# ------------------------------------------------------------------------
help localization_thr -helpfmt helpdoc -helptext {
<ul>
<li> <em>Variable: </em><big><b>localization_thr</b></big>
</li>
<br><li> <em>Type: </em>REAL</li>
<br><li> <em>Default: </em> 0.0
</li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
Overlap threshold over which the exchange integral over a pair of localized orbitals
is included in the evaluation of EXX operator. Any value greater than 0.0 triggers
the SCDM localization and the evaluation on EXX using the localized orbitals.
Very small value of the threshold should yield the same result as the default EXX
evaluation
</pre></blockquote>
</ul>
}
# ------------------------------------------------------------------------
help lda_plus_u -helpfmt helpdoc -helptext {
<ul>
@ -1904,7 +1943,7 @@ help Hubbard_alpha -helpfmt helpdoc -helptext {
<blockquote><pre>
Hubbard_alpha(i) is the perturbation (on atom i, in eV)
used to compute U with the linear-response method of
Cococcioni and de Gironcoli, "PRB 71, 35105 (2005)"
Cococcioni and de Gironcoli, "PRB 71, 035105 (2005)"
(only for "lda_plus_u_kind"=0)
</pre></blockquote>
</ul>
@ -1925,7 +1964,7 @@ help Hubbard_beta -helpfmt helpdoc -helptext {
<blockquote><pre>
Hubbard_beta(i) is the perturbation (on atom i, in eV)
used to compute J0 with the linear-response method of
Cococcioni and de Gironcoli, "PRB 71, 35105 (2005)"
Cococcioni and de Gironcoli, "PRB 71, 035105 (2005)"
(only for "lda_plus_u_kind"=0). See also
"PRB 84, 115108 (2011)".
</pre></blockquote>
@ -2121,6 +2160,25 @@ For noncollinear calculations only.
}
# ------------------------------------------------------------------------
help lforcet -helpfmt helpdoc -helptext {
<ul>
<li> <em>Variable: </em><big><b>lforcet</b></big>
</li>
<br><li> <em>Type: </em>LOGICAL</li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
When starting a non collinear calculation using an existing density
file from a collinear lsda calculation assumes previous density points in
<i>z</i> direction and rotates it in the direction described by "angle1" and
"angle2" variables for atomic type 1
</pre></blockquote>
</ul>
}
# ------------------------------------------------------------------------
help constrained_magnetization -helpfmt helpdoc -helptext {
<ul>
@ -2361,7 +2419,7 @@ NB:
- Components of the total stress; sigma_xy, sigma_yz,
sigma_zz, sigma_zy, and sigma_zx are meaningless
bacause ESM stress routines calculate only
because ESM stress routines calculate only
components of stress; sigma_xx, sigma_xy, sigma_yx,
and sigma_yy.
@ -2372,6 +2430,33 @@ NB:
See "esm_bc", "esm_efield", "esm_w", "esm_nfit".
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><b>'2D'</b> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
Truncation of the Coulomb interaction in the z direction
for structures periodic in the x-y plane. Total energy,
forces and stresses are computed in a two-dimensional framework.
Linear-response calculations () done on top of a self-consistent
calculation with this flag will automatically be performed in
the 2D framework as well. Please refer to:
Sohier, T., Calandra, M., &amp; Mauri, F. (2017), Density functional
perturbation theory for gated two-dimensional heterostructures:
Theoretical developments and application to flexural phonons in graphene.
Physical Review B, 96(7), 75448. "https://doi.org/10.1103/PhysRevB.96.075448"
NB:
- The length of the unit-cell along the z direction should
be larger than twice the thickness of the 2D material
(including electrons). A reasonable estimate for a
layer's thickness could be the interlayer distance in the
corresponding layered bulk material. Otherwise,
the atomic thickness + 10 bohr should be a safe estimate.
There is also a lower limit of 20 bohr imposed by the cutoff
radius used to read pseudopotentials (see read_pseudo.f90 in Modules).
- As for ESM above, only in-plane stresses make sense and one
should use cell_dofree='2Dxy' in a vc-relax calculation.
</pre></dd>
</dl>
</blockquote>
</ul>
@ -2521,7 +2606,8 @@ help vdw_corr -helpfmt helpdoc -helptext {
<br><li> <em>Default: </em> 'none'
</li>
<br><li> <em>See: </em>
london_s6, london_rcut, london_c6, london_rvdw, ts_vdw_econv_thr, ts_vdw_isolated, xdm_a1, xdm_a2
london_s6, london_rcut, london_c6, london_rvdw,
dftd3_version, dftd3_threebody, ts_vdw_econv_thr, ts_vdw_isolated, xdm_a1, xdm_a2
</li>
<br><li> <em>Description:</em>
</li>
@ -2532,17 +2618,25 @@ Type of Van der Waals correction. Allowed values:
<dl style="margin-left: 1.5em;">
<dt><tt><b>'grimme-d2'</b>, <b>'Grimme-D2'</b>, <b>'DFT-D'</b>, <b>'dft-d'</b> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
Semiempirical Grimme's DFT-D2.
Optional variables: "london_s6", "london_rcut", "london_c6", "london_rvdw",
Semiempirical Grimme's DFT-D2. Optional variables:
"london_s6", "london_rcut", "london_c6", "london_rvdw"
S. Grimme, J. Comp. Chem. 27, 1787 (2006), "doi:10.1002/jcc.20495"
V. Barone et al., J. Comp. Chem. 30, 934 (2009), "doi:10.1002/jcc.21112"
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><b>'grimme-d3'</b>, <b>'Grimme-D3'</b>, <b>'DFT-D3'</b>, <b>'dft-d3'</b> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
Semiempirical Grimme's DFT-D3. Optional variables:
"dftd3_version", "dftd3_threebody"
S. Grimme et al, J. Chem. Phys 132, 154104 (2010), "doi:10.1002/jcc.20495"
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><b>'TS'</b>, <b>'ts'</b>, <b>'ts-vdw'</b>, <b>'ts-vdW'</b>, <b>'tkatchenko-scheffler'</b> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
Tkatchenko-Scheffler dispersion corrections with first-principle derived
C6 coefficients (implemented in CP only).
C6 coefficients.
Optional variables: "ts_vdw_econv_thr", "ts_vdw_isolated"
See A. Tkatchenko and M. Scheffler, "PRL 102, 073005 (2009)".
</pre></dd>
@ -2659,6 +2753,50 @@ cutoff radius (a.u.) for dispersion interactions
}
# ------------------------------------------------------------------------
help dftd3_version -helpfmt helpdoc -helptext {
<ul>
<li> <em>Variable: </em><big><b>dftd3_version</b></big>
</li>
<br><li> <em>Type: </em>integer</li>
<br><li> <em>Default: </em> 3
</li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
Version of Grimme implementation of Grimme-D3:
Version=2 is the original Grimme-D2 parametrization
Version=3 is Grimme-D3 (zero damping)
Version=4 is Grimme-D3 (BJ damping)
Version=5 is Grimme-D3M (zero damping)
Version=6 is Grimme-D3M (BJ damping)
NOTE: not all functionals are parametrized.
</pre></blockquote>
</ul>
}
# ------------------------------------------------------------------------
help dftd3_threebody -helpfmt helpdoc -helptext {
<ul>
<li> <em>Variable: </em><big><b>dftd3_threebody</b></big>
</li>
<br><li> <em>Type: </em>LOGICAL</li>
<br><li> <em>Default: </em> TRUE
</li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
Turn three-body terms in Grimme-D3 on. If .false. two-body contributions
only are computed, using two-body parameters of Grimme-D3.
If dftd3_version=2, three-body contribution is always disabled.
</pre></blockquote>
</ul>
}
# ------------------------------------------------------------------------
help ts_vdw_econv_thr -helpfmt helpdoc -helptext {
<ul>
@ -2725,10 +2863,9 @@ help xdm_a1 -helpfmt helpdoc -helptext {
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
Damping function parameter a1 (adimensional). This value should change
with the exchange-correlation functional. The default corresponds to
PW86PBE.
For other functionals, see:
Damping function parameter a1 (adimensional). It is NOT necessary to give
a value if the functional is one of B86bPBE, PW86PBE, PBE, BLYP. For functionals
in this list, the coefficients are given in:
"http://schooner.chem.dal.ca/wiki/XDM"
A. Otero de la Roza, E. R. Johnson, J. Chem. Phys. 138, 204109 (2013),
"doi:10.1063/1.4705760"
@ -2749,10 +2886,9 @@ help xdm_a2 -helpfmt helpdoc -helptext {
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
Damping function parameter a2 (angstrom). This value should change
with the exchange-correlation functional. The default corresponds to
PW86PBE.
For other functionals, see:
Damping function parameter a2 (angstrom). It is NOT necessary to give
a value if the functional is one of B86bPBE, PW86PBE, PBE, BLYP. For functionals
in this list, the coefficients are given in:
"http://schooner.chem.dal.ca/wiki/XDM"
A. Otero de la Roza, E. R. Johnson, J. Chem. Phys. 138, 204109 (2013),
"doi:10.1063/1.4705760"
@ -2778,7 +2914,8 @@ in the International Tables of Crystallography A (ITA).
This allows to give in input only the inequivalent atomic
positions. The positions of all the symmetry equivalent atoms
are calculated by the code. Used only when the atomic positions
are of type crystal_sg.
are of type crystal_sg. See also "uniqueb",
"origin_choice", "rhombohedral"
</pre></blockquote>
</ul>
@ -3521,11 +3658,32 @@ help tqr -helpfmt helpdoc -helptext {
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
If .true., use the real-space algorithm for augmentation
charges in ultrasoft pseudopotentials.
Must faster execution of ultrasoft-related calculations,
but numerically less accurate than the default algorithm.
Use with care and after testing!
If .true., use a real-space algorithm for augmentation
charges of ultrasoft pseudopotentials and PAWsets.
Faster but numerically less accurate than the default
G-space algorithm. Use with care and after testing!
</pre></blockquote>
</ul>
}
# ------------------------------------------------------------------------
help real_space -helpfmt helpdoc -helptext {
<ul>
<li> <em>Variable: </em><big><b>real_space</b></big>
</li>
<br><li> <em>Type: </em>LOGICAL</li>
<br><li> <em>Default: </em> .FALSE.
</li>
<br><li> <em>Description:</em>
</li>
<blockquote><pre>
If .true., exploit real-space localization to compute
matrix elements for nonlocal projectors. Faster and in
principle better scaling than the default G-space algorithm,
but numerically less accurate, may lead to some loss of
translational invariance. Use with care and after testing!
</pre></blockquote>
</ul>
@ -4287,6 +4445,11 @@ Select which of the cell parameters should be moved:
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><b>'ibrav'</b> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> all axis and angles are moved, but the lattice but be representable with the initial ibrav choice
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><b>'x'</b> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> only the x component of axis 1 (v1_x) is moved
</pre></dd>
@ -4341,6 +4504,21 @@ Select which of the cell parameters should be moved:
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> as above, keeping the area in xy plane fixed
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><b>'epitaxial_ab'</b> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> fix axis 1 and 2 while allowing axis 3 to move
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><b>'epitaxial_ac'</b> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> fix axis 1 and 3 while allowing axis 2 to move
</pre></dd>
</dl>
<dl style="margin-left: 1.5em;">
<dt><tt><b>'epitaxial_bc'</b> :</tt></dt>
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> fix axis 2 and 3 while allowing axis 1 to move
</pre></dd>
</dl>
<pre>
BEWARE: if axis are not orthogonal, some of these options do not
work (symmetry is broken). If you are not happy with them,

2903
GUI/PWgui/modules/pw/pw.tcl
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File diff suppressed because it is too large Load Diff

3
GUI/PWgui/pwgui
View File

@ -5,10 +5,9 @@
# ----------------------------------------------------------------------
# Anton Kokalj
# Jozef Stefan Institute, Ljubljana, Slovenia
# INFM DEMOCRITOS National Simulation Center, Trieste, Italy
# Email: Tone.Kokalj@ijs.si
# ======================================================================
# Copyright (c) 2003--2004 Anton Kokalj
# Copyright (c) 2003--2019 Anton Kokalj
# ======================================================================
#
#

10
GUI/PWgui/pwgui.tcl
View File

@ -4,10 +4,9 @@
# ----------------------------------------------------------------------
# Anton Kokalj
# Jozef Stefan Institute, Ljubljana, Slovenia
# INFM DEMOCRITOS National Simulation Center, Trieste, Italy
# Email: Tone.Kokalj@ijs.si
# ======================================================================
# Copyright (c) 2003--2004 Anton Kokalj
# Copyright (c) 2003--2019 Anton Kokalj
# ======================================================================
#
#
@ -34,11 +33,10 @@ if { [info exists env(PWGUI)] } {
# we arrive here, if we are using SVN version of code
if { [file isdirectory [file join $env(PWGUI) .. Guib]] } {
puts " "
puts " It seems you are using SVN version of PWgui/Quantum-Espresso."
puts " It seems you are using a repository QE version of PWgui."
puts " "
puts " For the SVN version you need to do the following:"
puts " * cd into GUI/PWgui directory, and"
puts " * execute: make svninit"
puts " You need to initialize PWgui first."
puts " Use \"make gui\" from the QE root directory."
puts " "
exit
}

8
GUI/PWgui/src/pwscf.itcl
View File

@ -108,10 +108,12 @@ $gui addModule module ld "LD1.X" [file join $env(PWGUI) modules atomic atomic.tc
# ------------------------------------------------------------------------
# help Files
# ------------------------------------------------------------------------
#$gui addHelp help usersguide "User's Guide for Quantum-ESPRESSO" [file join $env(PWGUI) doc pwdocs users-guide users-guide.html]
$gui addHelp help usersguide "User's Guide for Quantum-ESPRESSO" [file join $env(PWGUI) doc pwdocs user_guide user_guide.html] word
$gui addHelp separator
set user_guide_html [file join $env(PWGUI) doc pwdocs user_guide user_guide.html]
if { [file exists $user_guide_html] } {
$gui addHelp help usersguide "User's Guide for Quantum-ESPRESSO" $user_guide_html word
$gui addHelp separator
}
$gui addHelp help pw "PW.X Input Syntax" [file join $env(PWGUI) doc pwdocs INPUT_PW.html] none
$gui addHelp help neb "NEB.DAT Input Syntax" [file join $env(PWGUI) doc pwdocs INPUT_NEB.html] none

2
GUI/QE-modes/Doc/Makefile
View File

@ -1,7 +1,7 @@
LATEX = pdflatex
LATEX2HTML = latex2html
VERSION = svn
VERSION = 6.4
PDFS = user_guide.pdf
AUXS = $(PDFS:.pdf=.aux)

BIN
GUI/QE-modes/Doc/user_guide.pdf Normal file
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Binary file not shown.

2
GUI/QE-modes/Doc/user_guide.tex
View File

@ -1,6 +1,6 @@
\documentclass[12pt,a4paper]{article}
\def\version{6.2}
\def\version{6.4}
\def\qe{{\sc Quantum ESPRESSO}}
\sloppy

3
GUI/QE-modes/Makefile
View File

@ -1,5 +1,5 @@
TOPDIR = $(shell cd ../..; pwd)
VERSION = svn
VERSION = 6.4
GEN_MODE = $(TOPDIR)/dev-tools/gen-emacs-mode
LATEX = pdflatex
@ -98,7 +98,6 @@ doc:
cd Doc; $(MAKE)
clean:
- rm -f qe-modes/$(ELISP_FILES)
- cd Doc; $(MAKE) clean
veryclean: clean

237
GUI/QE-modes/qe-modes/cp-mode.el Normal file
View File

@ -0,0 +1,237 @@
;; cp-mode.el
;;
;; Copyright (C) 2016 Quantum ESPRESSO group
;; This file is distributed under the terms of the
;; GNU General Public License. See the file `License'
;; in the root directory of the present distribution,
;; or http://www.gnu.org/copyleft/gpl.txt .
;;
;; Author: Anton Kokalj (tone.kokalj at ijs.si)
;;
;; Acknowledgments:
;;
;; The implementation of qe-modes package 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.
;; This file is not part of GNU Emacs.
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;; This program is free software; you can redistribute it and/or modify
;; it under the terms of the GNU General Public License as published by
;; the Free Software Foundation; either version 2, or (at your option)
;; any later version.
;;
;; This lisp script is distributed in the hope that it will be useful,
;; but WITHOUT ANY WARRANTY; without even the implied warranty of
;; MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
;;
;; Permission is granted to distribute copies of this lisp script
;; provided the copyright notice and this permission are preserved in
;; all copies.
;;
;; You should have received a copy of the GNU General Public License
;; along with this program; if not, you can either send email to this
;; program's maintainer or write to: The Free Software Foundation,
;; Inc.; 675 Massachusetts Avenue; Cambridge, MA 02139, USA.
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;; send bug reports to the author (tone.kokalj at ijs.si)
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;;; Commentary:
;; This is the `cp-mode', a major mode for composing the Quantum ESPRESSO
;; QE-cp.x input files. For the installation and usage, see the
;; user_guide.pdf in the Doc/ subdirectory of the original package
;; (quick installation instructions are also available in the README
;; file of the original package).
;;; Code:
(require 'font-lock)
(require 'regexp-opt)
(defvar cp-mode-hook nil)
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;; basic variables
;; cp's supercards (if any)
(defvar cp-open-supercards (list ))
(defvar cp-closed-supercards (list ))
;; cp's namelists
(defvar cp-namelists (list "&CELL" "&CONTROL" "&ELECTRONS" "&IONS" "&PRESS_AI" "&SYSTEM" "&WANNIER" ))
(defvar qe-end-namelist (list "&END" "/"))
;; cp's variables
(defvar cp-vars (list "A" "abisur" "abivol" "adapt" "ampre" "amprp" "assume_isolated" "B" "C" "calculation" "calwf" "cell_damping" "cell_dofree" "cell_dynamics" "cell_factor" "cell_parameters" "cell_temperature" "cell_velocities" "celldm" "conv_thr" "cosAB" "cosAC" "cosBC" "degauss" "disk_io" "dt" "dthr" "ecfixed" "ecutrho" "ecutwfc" "efield" "efx0" "efx1" "efy0" "efy1" "efz0" "efz1" "ekin_conv_thr" "ekincw" "electron_damping" "electron_dynamics" "electron_maxstep" "electron_temperature" "electron_velocities" "emass" "emass_cutoff" "epol" "etot_conv_thr" "exx_dis_cutoff" "exx_fraction" "exx_me_rcut_pair" "exx_me_rcut_self" "exx_neigh" "exx_poisson_eps" "exx_ps_rcut_pair" "exx_ps_rcut_self" "fnhscl" "fnosee" "fnoseh" "fnosep" "forc_conv_thr" "grease" "greash" "greasp" "Hubbard_U" "ibrav" "iesr" "input_dft" "ion_damping" "ion_dynamics" "ion_nstepe" "ion_positions" "ion_radius" "ion_temperature" "ion_velocities" "iprint" "isave" "lambda_cold" "lda_plus_u" "london_rcut" "london_s6" "max_seconds" "maxiter" "maxwfdt" "memory" "n_inner" "nat" "nbnd" "ndega" "ndr" "ndw" "nhgrp" "nhpcl" "nhptyp" "ninter_cold_restart" "nit" "niter_cg_restart" "nr1" "nr1b" "nr1s" "nr2" "nr2b" "nr2s" "nr3" "nr3b" "nr3s" "nsd" "nspin" "nstep" "nsteps" "ntyp" "nwf" "occupations" "ortho_eps" "ortho_max" "ortho_para" "orthogonalization" "outdir" "P_ext" "P_fin" "P_in" "passop" "prefix" "press" "pseudo_dir" "pvar" "q2sigma" "qcutz" "remove_rigid_rot" "restart_mode" "rho_thr" "saverho" "smearing" "startingwfc" "Surf_t" "sw_len" "tabps" "tcg" "tefield" "temph" "tempw" "title" "tolp" "tolw" "tot_charge" "tot_magnetization" "tprnfor" "tranp" "ts_vdw" "ts_vdw_econv_thr" "ts_vdw_isolated" "tstress" "vdw_corr" "verbosity" "wf_efield" "wf_friction" "wf_q" "wf_switch" "wfdt" "wffort" "wfsd" "wmass" "writev" ))
;; cp's cards & keywords
(defvar cp-cards (list "ATOMIC_FORCES" "ATOMIC_POSITIONS" "ATOMIC_SPECIES" "ATOMIC_VELOCITIES" "AUTOPILOT" "CELL_PARAMETERS" "CONSTRAINTS" "OCCUPATIONS" "PLOT_WANNIER" "REF_CELL_PARAMETERS" ))
;; cp's flags
(defvar cp-flags (list "a.u" "alat" "angstrom" "bohr" "crystal" ))
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;; derived variables
(defvar cp-open-supercards-regexp (regexp-opt cp-open-supercards 'symbols)) ; may not exists
(defvar cp-closed-supercards-regexp (regexp-opt cp-closed-supercards 'symbols)) ; may not exists
(defvar cp-cards-regexp (regexp-opt
(append cp-cards cp-open-supercards) 'symbols))
(defvar cp-flags-regexp (regexp-opt cp-flags 'symbols))
(defvar cp-namelist-face (cons (regexp-opt (append cp-namelists qe-end-namelist) 'symbols) font-lock-function-name-face))
(defvar cp-variable-face (cons (regexp-opt cp-vars 'symbols) font-lock-variable-name-face))
;; logical values as constants
(defvar qe-logic-face (cons (regexp-opt (list ".t." ".true." ".f." ".false.")) font-lock-constant-face))
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;; regexp for indentation
(defvar cp-decr-indent-fold-t-re (concat "^[ \t]*" (regexp-opt qe-end-namelist t)))
(defvar cp-decr-indent-re (concat "^[ \t]*" (regexp-opt
(append cp-cards cp-open-supercards cp-closed-supercards) t)))
;;
(defvar cp-deindent-fold-t-re (concat "^[ \t]*" (regexp-opt qe-end-namelist t)))
;;
(defvar cp-indent-fold-t-re (concat "^[ \t]*" (regexp-opt cp-namelists t)))
(defvar cp-indent-re (concat "^[ \t]*" (regexp-opt cp-cards t)))
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;; supercards, cards and flags are case sensitive -- here are the corresponding matchers
(defun cp-closed-supercards-matcher (limit)
(let ((case-fold-search nil))
(re-search-forward cp-closed-supercards-regexp limit 'no-error)))
(defun cp-cards-matcher (limit)
(let ((case-fold-search nil))
(re-search-forward cp-cards-regexp limit 'no-error)))
(defun cp-flags-matcher (limit)
(let ((case-fold-search nil))
(re-search-forward cp-flags-regexp limit 'no-error)))
(font-lock-add-keywords 'cp-mode (list
cp-namelist-face
cp-variable-face
qe-logic-face
'("," . font-lock-builtin-face)
'("(" . font-lock-builtin-face)
'(")" . font-lock-builtin-face)
))
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;; register the keywords
(font-lock-add-keywords 'cp-mode '(
(cp-closed-supercards-matcher 1 font-lock-preprocessor-face t)
(cp-cards-matcher 1 font-lock-keyword-face t)
(cp-flags-matcher 1 font-lock-type-face t)
))
;;(defvar cp-keywords '(cp-namelist-face cp-variable-face))
(defvar cp-keywords '(((list "") . font-lock-constant-face)))
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;; define the sytnax of strings
(defvar cp-mode-syntax-table
(let ((table (make-syntax-table)))
(modify-syntax-entry ?\' "\"'" table)
(modify-syntax-entry ?\" "\"\"" table)
table)
"Syntax table in use in `cp-mode' buffers.")
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;; code for auto-indenting
(defvar qe-indent 3)
(defun cp-indent-line ()
"Indent current line according to cp input syntax."
(interactive)
(beginning-of-line)
(if (bobp)
(indent-line-to 0) ; First line indented to column 0
(let ((not-indented t) cur-indent)
(if (or (looking-at cp-decr-indent-fold-t-re)
(let ((case-fold-search nil)) (looking-at cp-decr-indent-re))) ; If the line we are looking at is the end of a block, then decrease the indentation
(progn
(save-excursion
(forward-line -1)
(setq cur-indent (- (current-indentation) qe-indent)))
(if (< cur-indent 0) ; We can't indent past the left margin
(setq cur-indent 0)))
(save-excursion
(while not-indented ; Iterate backwards until we find an indentation hint
(forward-line -1)
(if (looking-at cp-deindent-fold-t-re) ; This hint indicates that we need to indent at the level of the "/" token
(progn
(setq cur-indent (current-indentation))
(setq not-indented nil))
(if (or (looking-at cp-indent-fold-t-re)
(let ((case-fold-search nil)) (looking-at cp-indent-re))) ; This hint indicates that we need to indent an extra level
(progn
(setq cur-indent (+ (current-indentation) qe-indent)) ; Do the actual indenting
(setq not-indented nil))
(if (bobp)
(setq not-indented nil)))))))
(if cur-indent
(indent-line-to cur-indent)
(indent-line-to 0))))) ; If we didn't see an indentation hint, then allow no indentation
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;; define the cp-mode as derived-mode
(define-derived-mode cp-mode prog-mode
"QE-cp.x"
"Major mode for editing Qunatum-ESPRESSO input files (QE-cp.x mode)"
(setq font-lock-defaults '((cp-keywords) nil t))
(set (make-local-variable 'indent-line-function) 'cp-indent-line)
;; define the syntax of comments
(setq comment-start "!")
(setq comment-end "")
(modify-syntax-entry ?! "< b" cp-mode-syntax-table)
(modify-syntax-entry ?\n "> b" cp-mode-syntax-table)
(modify-syntax-entry ?= " " cp-mode-syntax-table) ;; treat "=" non symbol constituent
;; end
)
;; free memory
(setq cp-namelists nil)
(setq cp-vars nil)
(setq cp-cards nil)
(setq cp-flags nil)
(setq cp-open-supercards nil)
(setq cp-closed-supercards nil)
(require 'qe-funcs)
(provide 'cp-mode)

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;; ld1-mode.el
;;
;; Copyright (C) 2016 Quantum ESPRESSO group
;; This file is distributed under the terms of the
;; GNU General Public License. See the file `License'
;; in the root directory of the present distribution,
;; or http://www.gnu.org/copyleft/gpl.txt .
;;
;; Author: Anton Kokalj (tone.kokalj at ijs.si)
;;
;; Acknowledgments:
;;
;; The implementation of qe-modes package 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.
;; This file is not part of GNU Emacs.
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;; This program is free software; you can redistribute it and/or modify
;; it under the terms of the GNU General Public License as published by
;; the Free Software Foundation; either version 2, or (at your option)
;; any later version.
;;
;; This lisp script is distributed in the hope that it will be useful,
;; but WITHOUT ANY WARRANTY; without even the implied warranty of
;; MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
;;
;; Permission is granted to distribute copies of this lisp script
;; provided the copyright notice and this permission are preserved in
;; all copies.
;;
;; You should have received a copy of the GNU General Public License
;; along with this program; if not, you can either send email to this
;; program's maintainer or write to: The Free Software Foundation,
;; Inc.; 675 Massachusetts Avenue; Cambridge, MA 02139, USA.
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;; send bug reports to the author (tone.kokalj at ijs.si)
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;;; Commentary:
;; This is the `ld1-mode', a major mode for composing the Quantum ESPRESSO
;; QE-ld1.x (atomic) input files. For the installation and usage, see the
;; user_guide.pdf in the Doc/ subdirectory of the original package
;; (quick installation instructions are also available in the README
;; file of the original package).
;;; Code:
(require 'font-lock)
(require 'regexp-opt)
(defvar ld1-mode-hook nil)
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;; basic variables
;; ld1's supercards (if any)
(defvar ld1-open-supercards (list ))
(defvar ld1-closed-supercards (list ))
;; ld1's namelists
(defvar ld1-namelists (list "&INPUT" "&INPUTP" "&TEST" ))
(defvar qe-end-namelist (list "&END" "/"))
;; ld1's variables
(defvar ld1-vars (list "atom" "author" "beta" "cau_fact" "config" "configts" "decut" "deld" "dft" "dx" "ecutmax" "ecutmin" "emaxld" "eminld" "file_beta" "file_charge" "file_chi" "file_core" "file_pseudo" "file_pseudopw" "file_qvan" "file_recon" "file_screen" "file_wfcaegen" "file_wfcncgen" "file_wfcusgen" "frozen_core" "isic" "iswitch" "latt" "lgipaw_reconstruction" "lloc" "lpaw" "lsave_wfc" "lsd" "lsdts" "lsmall" "max_out_wfc" "nconf" "new_core_ps" "nlcc" "nld" "noscf" "prefix" "pseudotype" "rcloc" "rcore" "rcutv" "rel" "rel_dist" "relpert" "rho0" "rlderiv" "rm" "rmatch_augfun" "rmatch_augfun_nc" "rmax" "rpwe" "rytoev_fact" "title" "tm" "tr2" "use_paw_as_gipaw" "vdw" "verbosity" "which_augfun" "write_coulomb" "xmin" "zed" "zval" ))
;; ld1's cards & keywords
(defvar ld1-cards (list "__NO-CARDS" ))
;; ld1's flags
(defvar ld1-flags (list ))
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;; derived variables
(defvar ld1-open-supercards-regexp (regexp-opt ld1-open-supercards 'symbols)) ; may not exists
(defvar ld1-closed-supercards-regexp (regexp-opt ld1-closed-supercards 'symbols)) ; may not exists
(defvar ld1-cards-regexp (regexp-opt
(append ld1-cards ld1-open-supercards) 'symbols))
(defvar ld1-flags-regexp (regexp-opt ld1-flags 'symbols))
(defvar ld1-namelist-face (cons (regexp-opt (append ld1-namelists qe-end-namelist) 'symbols) font-lock-function-name-face))
(defvar ld1-variable-face (cons (regexp-opt ld1-vars 'symbols) font-lock-variable-name-face))
;; logical values as constants
(defvar qe-logic-face (cons (regexp-opt (list ".t." ".true." ".f." ".false.")) font-lock-constant-face))
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;; regexp for indentation
(defvar ld1-decr-indent-fold-t-re (concat "^[ \t]*" (regexp-opt qe-end-namelist t)))
(defvar ld1-decr-indent-re (concat "^[ \t]*" (regexp-opt
(append ld1-cards ld1-open-supercards ld1-closed-supercards) t)))
;;
(defvar ld1-deindent-fold-t-re (concat "^[ \t]*" (regexp-opt qe-end-namelist t)))
;;
(defvar ld1-indent-fold-t-re (concat "^[ \t]*" (regexp-opt ld1-namelists t)))
(defvar ld1-indent-re (concat "^[ \t]*" (regexp-opt ld1-cards t)))
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;; supercards, cards and flags are case sensitive -- here are the corresponding matchers
(defun ld1-closed-supercards-matcher (limit)
(let ((case-fold-search nil))
(re-search-forward ld1-closed-supercards-regexp limit 'no-error)))
(defun ld1-cards-matcher (limit)
(let ((case-fold-search nil))
(re-search-forward ld1-cards-regexp limit 'no-error)))
(defun ld1-flags-matcher (limit)
(let ((case-fold-search nil))
(re-search-forward ld1-flags-regexp limit 'no-error)))
(font-lock-add-keywords 'ld1-mode (list
ld1-namelist-face
ld1-variable-face
qe-logic-face
'("," . font-lock-builtin-face)
'("(" . font-lock-builtin-face)
'(")" . font-lock-builtin-face)
))
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;; register the keywords
(font-lock-add-keywords 'ld1-mode '(
(ld1-closed-supercards-matcher 1 font-lock-preprocessor-face t)
(ld1-cards-matcher 1 font-lock-keyword-face t)
(ld1-flags-matcher 1 font-lock-type-face t)
))
;;(defvar ld1-keywords '(ld1-namelist-face ld1-variable-face))
(defvar ld1-keywords '(((list "") . font-lock-constant-face)))
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;; define the sytnax of strings
(defvar ld1-mode-syntax-table
(let ((table (make-syntax-table)))
(modify-syntax-entry ?\' "\"'" table)
(modify-syntax-entry ?\" "\"\"" table)
table)
"Syntax table in use in `ld1-mode' buffers.")
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;; code for auto-indenting
(defvar qe-indent 3)
(defun ld1-indent-line ()
"Indent current line according to ld1 input syntax."
(interactive)
(beginning-of-line)
(if (bobp)
(indent-line-to 0) ; First line indented to column 0
(let ((not-indented t) cur-indent)
(if (or (looking-at ld1-decr-indent-fold-t-re)
(let ((case-fold-search nil)) (looking-at ld1-decr-indent-re))) ; If the line we are looking at is the end of a block, then decrease the indentation
(progn
(save-excursion
(forward-line -1)
(setq cur-indent (- (current-indentation) qe-indent)))
(if (< cur-indent 0) ; We can't indent past the left margin
(setq cur-indent 0)))
(save-excursion
(while not-indented ; Iterate backwards until we find an indentation hint
(forward-line -1)
(if (looking-at ld1-deindent-fold-t-re) ; This hint indicates that we need to indent at the level of the "/" token
(progn
(setq cur-indent (current-indentation))
(setq not-indented nil))
(if (or (looking-at ld1-indent-fold-t-re)
(let ((case-fold-search nil)) (looking-at ld1-indent-re))) ; This hint indicates that we need to indent an extra level
(progn
(setq cur-indent (+ (current-indentation) qe-indent)) ; Do the actual indenting
(setq not-indented nil))
(if (bobp)
(setq not-indented nil)))))))
(if cur-indent
(indent-line-to cur-indent)
(indent-line-to 0))))) ; If we didn't see an indentation hint, then allow no indentation
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;; define the ld1-mode as derived-mode
(define-derived-mode ld1-mode prog-mode
"QE-ld1.x (atomic)"
"Major mode for editing Qunatum-ESPRESSO input files (QE-ld1.x (atomic) mode)"
(setq font-lock-defaults '((ld1-keywords) nil t))
(set (make-local-variable 'indent-line-function) 'ld1-indent-line)
;; define the syntax of comments
(setq comment-start "!")
(setq comment-end "")
(modify-syntax-entry ?! "< b" ld1-mode-syntax-table)
(modify-syntax-entry ?\n "> b" ld1-mode-syntax-table)
(modify-syntax-entry ?= " " ld1-mode-syntax-table) ;; treat "=" non symbol constituent
;; end
)
;; free memory
(setq ld1-namelists nil)
(setq ld1-vars nil)
(setq ld1-cards nil)
(setq ld1-flags nil)
(setq ld1-open-supercards nil)
(setq ld1-closed-supercards nil)
(require 'qe-funcs)
(provide 'ld1-mode)

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;; neb-mode.el
;;
;; Copyright (C) 2016 Quantum ESPRESSO group
;; This file is distributed under the terms of the
;; GNU General Public License. See the file `License'
;; in the root directory of the present distribution,
;; or http://www.gnu.org/copyleft/gpl.txt .
;;
;; Author: Anton Kokalj (tone.kokalj at ijs.si)
;;
;; Acknowledgments:
;;
;; The implementation of qe-modes package 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.
;; This file is not part of GNU Emacs.
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;; This program is free software; you can redistribute it and/or modify
;; it under the terms of the GNU General Public License as published by
;; the Free Software Foundation; either version 2, or (at your option)
;; any later version.
;;
;; This lisp script is distributed in the hope that it will be useful,
;; but WITHOUT ANY WARRANTY; without even the implied warranty of
;; MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
;;
;; Permission is granted to distribute copies of this lisp script
;; provided the copyright notice and this permission are preserved in
;; all copies.
;;
;; You should have received a copy of the GNU General Public License
;; along with this program; if not, you can either send email to this
;; program's maintainer or write to: The Free Software Foundation,
;; Inc.; 675 Massachusetts Avenue; Cambridge, MA 02139, USA.
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;; send bug reports to the author (tone.kokalj at ijs.si)
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;;; Commentary:
;; This is the `neb-mode', a major mode for composing the Quantum ESPRESSO
;; QE-neb.x input files. For the installation and usage, see the
;; user_guide.pdf in the Doc/ subdirectory of the original package
;; (quick installation instructions are also available in the README
;; file of the original package).
;;; Code:
(require 'font-lock)
(require 'regexp-opt)
(defvar neb-mode-hook nil)
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;; basic variables
;; neb's supercards (if any)
(defvar neb-open-supercards (list "FIRST_IMAGE" "INTERMEDIATE_IMAGE" "LAST_IMAGE" ))
(defvar neb-closed-supercards (list "BEGIN" "BEGIN_ENGINE_INPUT" "BEGIN_PATH_INPUT" "BEGIN_POSITIONS" "END" "END_ENGINE_INPUT" "END_PATH_INPUT" "END_POSITIONS" ))
;; neb's namelists
(defvar neb-namelists (list "&CELL" "&CONTROL" "&ELECTRONS" "&IONS" "&PATH" "&SYSTEM" ))
(defvar qe-end-namelist (list "&END" "/"))
;; neb's variables
(defvar neb-vars (list "A" "adaptive_thr" "angle1" "angle2" "assume_isolated" "B" "bfgs_ndim" "block" "block_1" "block_2" "block_height" "C" "calculation" "cell_dofree" "cell_dynamics" "cell_factor" "celldm" "CI_scheme" "constrained_magnetization" "conv_thr" "conv_thr_init" "conv_thr_multi" "cosAB" "cosAC" "cosBC" "degauss" "delta_t" "dftd3_threebody" "dftd3_version" "diago_cg_maxiter" "diago_david_ndim" "diago_full_acc" "diago_thr_init" "diagonalization" "dipfield" "disk_io" "ds" "dt" "eamp" "ecfixed" "ecutfock" "ecutrho" "ecutvcut" "ecutwfc" "edir" "efield" "efield_cart" "efield_phase" "electron_maxstep" "emaxpos" "eopreg" "esm_bc" "esm_efield" "esm_nfit" "esm_w" "etot_conv_thr" "exx_fraction" "exxdiv_treatment" "fcp_mu" "fcp_tot_charge_first" "fcp_tot_charge_last" "first_last_opt" "fixed_magnetization" "forc_conv_thr" "force_symmorphic" "gate" "gdir" "Hubbard_alpha" "Hubbard_beta" "Hubbard_J" "Hubbard_J0" "Hubbard_U" "ibrav" "input_dft" "ion_dynamics" "ion_positions" "ion_temperature" "iprint" "k_max" "k_min" "lambda" "lberry" "lda_plus_u" "lda_plus_u_kind" "lelfield" "lfcpopt" "lforcet" "lkpoint_dir" "localization_thr" "london" "london_c6" "london_rcut" "london_rvdw" "london_s6" "lorbm" "lspinorb" "max_seconds" "minimum_image" "mixing_beta" "mixing_fixed_ns" "mixing_mode" "mixing_ndim" "nat" "nberrycyc" "nbnd" "no_t_rev" "noinv" "noncolin" "nosym" "nosym_evc" "nppstr" "nqx1" "nqx2" "nqx3" "nr1" "nr1s" "nr2" "nr2s" "nr3" "nr3s" "nraise" "nspin" "nstep" "nstep_path" "ntyp" "num_of_images" "occupations" "one_atom_occupations" "opt_scheme" "origin_choice" "ortho_para" "outdir" "path_thr" "pot_extrapolation" "prefix" "press" "press_conv_thr" "pseudo_dir" "q2sigma" "qcutz" "real_space" "refold_pos" "relaxz" "remove_rigid_rot" "report" "restart_mode" "rhombohedral" "scf_must_converge" "screening_parameter" "smearing" "space_group" "starting_charge" "starting_magnetization" "starting_ns_eigenvalue" "starting_spin_angle" "startingpot" "startingwfc" "string_method" "tefield" "temp_req" "tempw" "title" "tolp" "tot_charge" "tot_magnetization" "tprnfor" "tqr" "trust_radius_ini" "trust_radius_max" "trust_radius_min" "ts_vdw_econv_thr" "ts_vdw_isolated" "tstress" "U_projection_type" "uniqueb" "upscale" "use_all_frac" "use_freezing" "use_masses" "vdw_corr" "verbosity" "w_1" "w_2" "wf_collect" "wfc_extrapolation" "wfcdir" "wmass" "x_gamma_extrapolation" "xdm" "xdm_a1" "xdm_a2" "zgate" ))
;; neb's cards & keywords
(defvar neb-cards (list "ATOMIC_FORCES" "ATOMIC_POSITIONS" "ATOMIC_SPECIES" "CELL_PARAMETERS" "CLIMBING_IMAGES" "CONSTRAINTS" "K_POINTS" "OCCUPATIONS" ))
;; neb's flags
(defvar neb-flags (list "alat" "angstrom" "automatic" "bohr" "crystal" "crystal_b" "crystal_c" "crystal_sg" "gamma" "tpiba" "tpiba_b" "tpiba_c" ))
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;; derived variables
(defvar neb-open-supercards-regexp (regexp-opt neb-open-supercards 'symbols)) ; may not exists
(defvar neb-closed-supercards-regexp (regexp-opt neb-closed-supercards 'symbols)) ; may not exists
(defvar neb-cards-regexp (regexp-opt
(append neb-cards neb-open-supercards) 'symbols))
(defvar neb-flags-regexp (regexp-opt neb-flags 'symbols))
(defvar neb-namelist-face (cons (regexp-opt (append neb-namelists qe-end-namelist) 'symbols) font-lock-function-name-face))
(defvar neb-variable-face (cons (regexp-opt neb-vars 'symbols) font-lock-variable-name-face))
;; logical values as constants
(defvar qe-logic-face (cons (regexp-opt (list ".t." ".true." ".f." ".false.")) font-lock-constant-face))
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;; regexp for indentation
(defvar neb-decr-indent-fold-t-re (concat "^[ \t]*" (regexp-opt qe-end-namelist t)))
(defvar neb-decr-indent-re (concat "^[ \t]*" (regexp-opt
(append neb-cards neb-open-supercards neb-closed-supercards) t)))
;;
(defvar neb-deindent-fold-t-re (concat "^[ \t]*" (regexp-opt qe-end-namelist t)))
;;
(defvar neb-indent-fold-t-re (concat "^[ \t]*" (regexp-opt neb-namelists t)))
(defvar neb-indent-re (concat "^[ \t]*" (regexp-opt neb-cards t)))
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;; supercards, cards and flags are case sensitive -- here are the corresponding matchers
(defun neb-closed-supercards-matcher (limit)
(let ((case-fold-search nil))
(re-search-forward neb-closed-supercards-regexp limit 'no-error)))
(defun neb-cards-matcher (limit)
(let ((case-fold-search nil))
(re-search-forward neb-cards-regexp limit 'no-error)))
(defun neb-flags-matcher (limit)
(let ((case-fold-search nil))
(re-search-forward neb-flags-regexp limit 'no-error)))
(font-lock-add-keywords 'neb-mode (list
neb-namelist-face
neb-variable-face
qe-logic-face
'("," . font-lock-builtin-face)
'("(" . font-lock-builtin-face)
'(")" . font-lock-builtin-face)
))
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;; register the keywords
(font-lock-add-keywords 'neb-mode '(
(neb-closed-supercards-matcher 1 font-lock-preprocessor-face t)
(neb-cards-matcher 1 font-lock-keyword-face t)
(neb-flags-matcher 1 font-lock-type-face t)
))
;;(defvar neb-keywords '(neb-namelist-face neb-variable-face))
(defvar neb-keywords '(((list "") . font-lock-constant-face)))
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;; define the sytnax of strings
(defvar neb-mode-syntax-table
(let ((table (make-syntax-table)))
(modify-syntax-entry ?\' "\"'" table)
(modify-syntax-entry ?\" "\"\"" table)
table)
"Syntax table in use in `neb-mode' buffers.")
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;; code for auto-indenting
(defvar qe-indent 3)
(defun neb-indent-line ()
"Indent current line according to neb input syntax."
(interactive)
(beginning-of-line)
(if (bobp)
(indent-line-to 0) ; First line indented to column 0
(let ((not-indented t) cur-indent)
(if (or (looking-at neb-decr-indent-fold-t-re)
(let ((case-fold-search nil)) (looking-at neb-decr-indent-re))) ; If the line we are looking at is the end of a block, then decrease the indentation
(progn
(save-excursion
(forward-line -1)
(setq cur-indent (- (current-indentation) qe-indent)))
(if (< cur-indent 0) ; We can't indent past the left margin
(setq cur-indent 0)))
(save-excursion
(while not-indented ; Iterate backwards until we find an indentation hint
(forward-line -1)
(if (looking-at neb-deindent-fold-t-re) ; This hint indicates that we need to indent at the level of the "/" token
(progn
(setq cur-indent (current-indentation))
(setq not-indented nil))
(if (or (looking-at neb-indent-fold-t-re)
(let ((case-fold-search nil)) (looking-at neb-indent-re))) ; This hint indicates that we need to indent an extra level
(progn
(setq cur-indent (+ (current-indentation) qe-indent)) ; Do the actual indenting
(setq not-indented nil))
(if (bobp)
(setq not-indented nil)))))))
(if cur-indent
(indent-line-to cur-indent)
(indent-line-to 0))))) ; If we didn't see an indentation hint, then allow no indentation
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;; define the neb-mode as derived-mode
(define-derived-mode neb-mode prog-mode
"QE-neb.x"
"Major mode for editing Qunatum-ESPRESSO input files (QE-neb.x mode)"
(setq font-lock-defaults '((neb-keywords) nil t))
(set (make-local-variable 'indent-line-function) 'neb-indent-line)
;; define the syntax of comments
(setq comment-start "!")
(setq comment-end "")
(modify-syntax-entry ?! "< b" neb-mode-syntax-table)
(modify-syntax-entry ?\n "> b" neb-mode-syntax-table)
(modify-syntax-entry ?= " " neb-mode-syntax-table) ;; treat "=" non symbol constituent
;; end
)
;; free memory
(setq neb-namelists nil)
(setq neb-vars nil)
(setq neb-cards nil)
(setq neb-flags nil)
(setq neb-open-supercards nil)
(setq neb-closed-supercards nil)
(require 'qe-funcs)
(provide 'neb-mode)

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;; ph-mode.el
;;
;; Copyright (C) 2016 Quantum ESPRESSO group
;; This file is distributed under the terms of the
;; GNU General Public License. See the file `License'
;; in the root directory of the present distribution,
;; or http://www.gnu.org/copyleft/gpl.txt .
;;
;; Author: Anton Kokalj (tone.kokalj at ijs.si)
;;
;; Acknowledgments:
;;
;; The implementation of qe-modes package 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.
;; This file is not part of GNU Emacs.
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;; This program is free software; you can redistribute it and/or modify
;; it under the terms of the GNU General Public License as published by
;; the Free Software Foundation; either version 2, or (at your option)
;; any later version.
;;
;; This lisp script is distributed in the hope that it will be useful,
;; but WITHOUT ANY WARRANTY; without even the implied warranty of
;; MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
;;
;; Permission is granted to distribute copies of this lisp script
;; provided the copyright notice and this permission are preserved in
;; all copies.
;;
;; You should have received a copy of the GNU General Public License
;; along with this program; if not, you can either send email to this
;; program's maintainer or write to: The Free Software Foundation,
;; Inc.; 675 Massachusetts Avenue; Cambridge, MA 02139, USA.
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;; send bug reports to the author (tone.kokalj at ijs.si)
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;;; Commentary:
;; This is the `ph-mode', a major mode for composing the Quantum ESPRESSO
;; QE-ph.x input files. For the installation and usage, see the
;; user_guide.pdf in the Doc/ subdirectory of the original package
;; (quick installation instructions are also available in the README
;; file of the original package).
;;; Code:
(require 'font-lock)
(require 'regexp-opt)
(defvar ph-mode-hook nil)
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;; basic variables
;; ph's supercards (if any)
(defvar ph-open-supercards (list ))
(defvar ph-closed-supercards (list ))
;; ph's namelists
(defvar ph-namelists (list "&INPUTPH" ))
(defvar qe-end-namelist (list "&END" "/"))
;; ph's variables
(defvar ph-vars (list "alpha_mix" "amass" "asr" "dek" "drho_star" "dvscf_star" "electron_phonon" "elop" "epsil" "eth_ns" "eth_rps" "fildrho" "fildvscf" "fildyn" "fpol" "k1" "k2" "k3" "last_irr" "last_q" "ldiag" "ldisp" "lnoloc" "low_directory_check" "lqdir" "lraman" "lrpa" "lshift_q" "max_seconds" "modenum" "nat_todo" "niter_ph" "nk1" "nk2" "nk3" "nmix_ph" "nogg" "nq1" "nq2" "nq3" "only_init" "outdir" "prefix" "q2d" "q_in_band_form" "qplot" "read_dns_bare" "recover" "reduce_io" "search_sym" "start_irr" "start_q" "tr2_ph" "trans" "verbosity" "zeu" "zue" ))
;; ph's cards & keywords
(defvar ph-cards (list "__NO-CARDS" ))
;; ph's flags
(defvar ph-flags (list ))
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;; derived variables
(defvar ph-open-supercards-regexp (regexp-opt ph-open-supercards 'symbols)) ; may not exists
(defvar ph-closed-supercards-regexp (regexp-opt ph-closed-supercards 'symbols)) ; may not exists
(defvar ph-cards-regexp (regexp-opt
(append ph-cards ph-open-supercards) 'symbols))
(defvar ph-flags-regexp (regexp-opt ph-flags 'symbols))
(defvar ph-namelist-face (cons (regexp-opt (append ph-namelists qe-end-namelist) 'symbols) font-lock-function-name-face))
(defvar ph-variable-face (cons (regexp-opt ph-vars 'symbols) font-lock-variable-name-face))
;; logical values as constants
(defvar qe-logic-face (cons (regexp-opt (list ".t." ".true." ".f." ".false.")) font-lock-constant-face))
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;; regexp for indentation
(defvar ph-decr-indent-fold-t-re (concat "^[ \t]*" (regexp-opt qe-end-namelist t)))
(defvar ph-decr-indent-re (concat "^[ \t]*" (regexp-opt
(append ph-cards ph-open-supercards ph-closed-supercards) t)))
;;
(defvar ph-deindent-fold-t-re (concat "^[ \t]*" (regexp-opt qe-end-namelist t)))
;;
(defvar ph-indent-fold-t-re (concat "^[ \t]*" (regexp-opt ph-namelists t)))
(defvar ph-indent-re (concat "^[ \t]*" (regexp-opt ph-cards t)))
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;; supercards, cards and flags are case sensitive -- here are the corresponding matchers
(defun ph-closed-supercards-matcher (limit)
(let ((case-fold-search nil))
(re-search-forward ph-closed-supercards-regexp limit 'no-error)))
(defun ph-cards-matcher (limit)
(let ((case-fold-search nil))
(re-search-forward ph-cards-regexp limit 'no-error)))
(defun ph-flags-matcher (limit)
(let ((case-fold-search nil))
(re-search-forward ph-flags-regexp limit 'no-error)))
(font-lock-add-keywords 'ph-mode (list
ph-namelist-face
ph-variable-face
qe-logic-face
'("," . font-lock-builtin-face)
'("(" . font-lock-builtin-face)
'(")" . font-lock-builtin-face)
))
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;; register the keywords
(font-lock-add-keywords 'ph-mode '(
(ph-closed-supercards-matcher 1 font-lock-preprocessor-face t)
(ph-cards-matcher 1 font-lock-keyword-face t)
(ph-flags-matcher 1 font-lock-type-face t)
))
;;(defvar ph-keywords '(ph-namelist-face ph-variable-face))
(defvar ph-keywords '(((list "") . font-lock-constant-face)))
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;; define the sytnax of strings
(defvar ph-mode-syntax-table
(let ((table (make-syntax-table)))
(modify-syntax-entry ?\' "\"'" table)
(modify-syntax-entry ?\" "\"\"" table)
table)
"Syntax table in use in `ph-mode' buffers.")
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;; code for auto-indenting
(defvar qe-indent 3)
(defun ph-indent-line ()
"Indent current line according to ph input syntax."
(interactive)
(beginning-of-line)
(if (bobp)
(indent-line-to 0) ; First line indented to column 0
(let ((not-indented t) cur-indent)
(if (or (looking-at ph-decr-indent-fold-t-re)
(let ((case-fold-search nil)) (looking-at ph-decr-indent-re))) ; If the line we are looking at is the end of a block, then decrease the indentation
(progn
(save-excursion
(forward-line -1)
(setq cur-indent (- (current-indentation) qe-indent)))
(if (< cur-indent 0) ; We can't indent past the left margin
(setq cur-indent 0)))
(save-excursion
(while not-indented ; Iterate backwards until we find an indentation hint
(forward-line -1)
(if (looking-at ph-deindent-fold-t-re) ; This hint indicates that we need to indent at the level of the "/" token
(progn
(setq cur-indent (current-indentation))
(setq not-indented nil))
(if (or (looking-at ph-indent-fold-t-re)
(let ((case-fold-search nil)) (looking-at ph-indent-re))) ; This hint indicates that we need to indent an extra level
(progn
(setq cur-indent (+ (current-indentation) qe-indent)) ; Do the actual indenting
(setq not-indented nil))
(if (bobp)
(setq not-indented nil)))))))
(if cur-indent
(indent-line-to cur-indent)
(indent-line-to 0))))) ; If we didn't see an indentation hint, then allow no indentation
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;; define the ph-mode as derived-mode
(define-derived-mode ph-mode prog-mode
"QE-ph.x"
"Major mode for editing Qunatum-ESPRESSO input files (QE-ph.x mode)"
(setq font-lock-defaults '((ph-keywords) nil t))
(set (make-local-variable 'indent-line-function) 'ph-indent-line)
;; define the syntax of comments
(setq comment-start "!")
(setq comment-end "")
(modify-syntax-entry ?! "< b" ph-mode-syntax-table)
(modify-syntax-entry ?\n "> b" ph-mode-syntax-table)
(modify-syntax-entry ?= " " ph-mode-syntax-table) ;; treat "=" non symbol constituent
;; end
)
;; free memory
(setq ph-namelists nil)
(setq ph-vars nil)
(setq ph-cards nil)
(setq ph-flags nil)
(setq ph-open-supercards nil)
(setq ph-closed-supercards nil)
(require 'qe-funcs)
(provide 'ph-mode)

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;; pp-mode.el
;;
;; Copyright (C) 2016 Quantum ESPRESSO group
;; This file is distributed under the terms of the
;; GNU General Public License. See the file `License'
;; in the root directory of the present distribution,
;; or http://www.gnu.org/copyleft/gpl.txt .
;;
;; Author: Anton Kokalj (tone.kokalj at ijs.si)
;;
;; Acknowledgments:
;;
;; The implementation of qe-modes package 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.
;; This file is not part of GNU Emacs.
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;; This program is free software; you can redistribute it and/or modify
;; it under the terms of the GNU General Public License as published by
;; the Free Software Foundation; either version 2, or (at your option)
;; any later version.
;;
;; This lisp script is distributed in the hope that it will be useful,
;; but WITHOUT ANY WARRANTY; without even the implied warranty of
;; MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
;;
;; Permission is granted to distribute copies of this lisp script
;; provided the copyright notice and this permission are preserved in
;; all copies.
;;
;; You should have received a copy of the GNU General Public License
;; along with this program; if not, you can either send email to this
;; program's maintainer or write to: The Free Software Foundation,
;; Inc.; 675 Massachusetts Avenue; Cambridge, MA 02139, USA.
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;; send bug reports to the author (tone.kokalj at ijs.si)
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;;; Commentary:
;; This is the `pp-mode', a major mode for composing the Quantum ESPRESSO
;; QE-pp.x input files. For the installation and usage, see the
;; user_guide.pdf in the Doc/ subdirectory of the original package
;; (quick installation instructions are also available in the README
;; file of the original package).
;;; Code:
(require 'font-lock)
(require 'regexp-opt)
(defvar pp-mode-hook nil)
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;; basic variables
;; pp's supercards (if any)
(defvar pp-open-supercards (list ))
(defvar pp-closed-supercards (list ))
;; pp's namelists
(defvar pp-namelists (list "&INPUTPP" "&PLOT" ))
(defvar qe-end-namelist (list "&END" "/"))
;; pp's variables
(defvar pp-vars (list "degauss_ldos" "delta_e" "e1" "e2" "e3" "emax" "emin" "fileout" "filepp" "filplot" "iflag" "interpolation" "kband" "kpoint" "lsign" "nfile" "nx" "ny" "nz" "outdir" "output_format" "plot_num" "prefix" "radius" "sample_bias" "spin_component" "weight" "x0" ))
;; pp's cards & keywords
(defvar pp-cards (list "__NO-CARDS" ))
;; pp's flags
(defvar pp-flags (list ))
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;; derived variables
(defvar pp-open-supercards-regexp (regexp-opt pp-open-supercards 'symbols)) ; may not exists
(defvar pp-closed-supercards-regexp (regexp-opt pp-closed-supercards 'symbols)) ; may not exists
(defvar pp-cards-regexp (regexp-opt
(append pp-cards pp-open-supercards) 'symbols))
(defvar pp-flags-regexp (regexp-opt pp-flags 'symbols))
(defvar pp-namelist-face (cons (regexp-opt (append pp-namelists qe-end-namelist) 'symbols) font-lock-function-name-face))
(defvar pp-variable-face (cons (regexp-opt pp-vars 'symbols) font-lock-variable-name-face))
;; logical values as constants
(defvar qe-logic-face (cons (regexp-opt (list ".t." ".true." ".f." ".false.")) font-lock-constant-face))
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;; regexp for indentation
(defvar pp-decr-indent-fold-t-re (concat "^[ \t]*" (regexp-opt qe-end-namelist t)))
(defvar pp-decr-indent-re (concat "^[ \t]*" (regexp-opt
(append pp-cards pp-open-supercards pp-closed-supercards) t)))
;;
(defvar pp-deindent-fold-t-re (concat "^[ \t]*" (regexp-opt qe-end-namelist t)))
;;
(defvar pp-indent-fold-t-re (concat "^[ \t]*" (regexp-opt pp-namelists t)))
(defvar pp-indent-re (concat "^[ \t]*" (regexp-opt pp-cards t)))
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;; supercards, cards and flags are case sensitive -- here are the corresponding matchers
(defun pp-closed-supercards-matcher (limit)
(let ((case-fold-search nil))
(re-search-forward pp-closed-supercards-regexp limit 'no-error)))
(defun pp-cards-matcher (limit)
(let ((case-fold-search nil))
(re-search-forward pp-cards-regexp limit 'no-error)))
(defun pp-flags-matcher (limit)
(let ((case-fold-search nil))
(re-search-forward pp-flags-regexp limit 'no-error)))
(font-lock-add-keywords 'pp-mode (list
pp-namelist-face
pp-variable-face
qe-logic-face
'("," . font-lock-builtin-face)
'("(" . font-lock-builtin-face)
'(")" . font-lock-builtin-face)
))
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;; register the keywords
(font-lock-add-keywords 'pp-mode '(
(pp-closed-supercards-matcher 1 font-lock-preprocessor-face t)
(pp-cards-matcher 1 font-lock-keyword-face t)
(pp-flags-matcher 1 font-lock-type-face t)
))
;;(defvar pp-keywords '(pp-namelist-face pp-variable-face))
(defvar pp-keywords '(((list "") . font-lock-constant-face)))
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;; define the sytnax of strings
(defvar pp-mode-syntax-table
(let ((table (make-syntax-table)))
(modify-syntax-entry ?\' "\"'" table)
(modify-syntax-entry ?\" "\"\"" table)
table)
"Syntax table in use in `pp-mode' buffers.")
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;; code for auto-indenting
(defvar qe-indent 3)
(defun pp-indent-line ()
"Indent current line according to pp input syntax."
(interactive)
(beginning-of-line)
(if (bobp)
(indent-line-to 0) ; First line indented to column 0
(let ((not-indented t) cur-indent)
(if (or (looking-at pp-decr-indent-fold-t-re)
(let ((case-fold-search nil)) (looking-at pp-decr-indent-re))) ; If the line we are looking at is the end of a block, then decrease the indentation
(progn
(save-excursion
(forward-line -1)
(setq cur-indent (- (current-indentation) qe-indent)))
(if (< cur-indent 0) ; We can't indent past the left margin
(setq cur-indent 0)))
(save-excursion
(while not-indented ; Iterate backwards until we find an indentation hint
(forward-line -1)
(if (looking-at pp-deindent-fold-t-re) ; This hint indicates that we need to indent at the level of the "/" token
(progn
(setq cur-indent (current-indentation))
(setq not-indented nil))
(if (or (looking-at pp-indent-fold-t-re)
(let ((case-fold-search nil)) (looking-at pp-indent-re))) ; This hint indicates that we need to indent an extra level
(progn
(setq cur-indent (+ (current-indentation) qe-indent)) ; Do the actual indenting
(setq not-indented nil))
(if (bobp)
(setq not-indented nil)))))))
(if cur-indent
(indent-line-to cur-indent)
(indent-line-to 0))))) ; If we didn't see an indentation hint, then allow no indentation
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;; define the pp-mode as derived-mode
(define-derived-mode pp-mode prog-mode
"QE-pp.x"
"Major mode for editing Qunatum-ESPRESSO input files (QE-pp.x mode)"
(setq font-lock-defaults '((pp-keywords) nil t))
(set (make-local-variable 'indent-line-function) 'pp-indent-line)
;; define the syntax of comments
(setq comment-start "!")
(setq comment-end "")
(modify-syntax-entry ?! "< b" pp-mode-syntax-table)
(modify-syntax-entry ?\n "> b" pp-mode-syntax-table)
(modify-syntax-entry ?= " " pp-mode-syntax-table) ;; treat "=" non symbol constituent
;; end
)
;; free memory
(setq pp-namelists nil)
(setq pp-vars nil)
(setq pp-cards nil)
(setq pp-flags nil)
(setq pp-open-supercards nil)
(setq pp-closed-supercards nil)
(require 'qe-funcs)
(provide 'pp-mode)

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;; pw-mode.el
;;
;; Copyright (C) 2016 Quantum ESPRESSO group
;; This file is distributed under the terms of the
;; GNU General Public License. See the file `License'
;; in the root directory of the present distribution,
;; or http://www.gnu.org/copyleft/gpl.txt .
;;
;; Author: Anton Kokalj (tone.kokalj at ijs.si)
;;
;; Acknowledgments:
;;
;; The implementation of qe-modes package 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.
;; This file is not part of GNU Emacs.
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;; This program is free software; you can redistribute it and/or modify
;; it under the terms of the GNU General Public License as published by
;; the Free Software Foundation; either version 2, or (at your option)
;; any later version.
;;
;; This lisp script is distributed in the hope that it will be useful,
;; but WITHOUT ANY WARRANTY; without even the implied warranty of
;; MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
;;
;; Permission is granted to distribute copies of this lisp script
;; provided the copyright notice and this permission are preserved in
;; all copies.
;;
;; You should have received a copy of the GNU General Public License
;; along with this program; if not, you can either send email to this
;; program's maintainer or write to: The Free Software Foundation,
;; Inc.; 675 Massachusetts Avenue; Cambridge, MA 02139, USA.
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;; send bug reports to the author (tone.kokalj at ijs.si)
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;;; Commentary:
;; This is the `pw-mode', a major mode for composing the Quantum ESPRESSO
;; QE-pw.x input files. For the installation and usage, see the
;; user_guide.pdf in the Doc/ subdirectory of the original package
;; (quick installation instructions are also available in the README
;; file of the original package).
;;; Code:
(require 'font-lock)
(require 'regexp-opt)
(defvar pw-mode-hook nil)
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;; basic variables
;; pw's supercards (if any)
(defvar pw-open-supercards (list ))
(defvar pw-closed-supercards (list ))
;; pw's namelists
(defvar pw-namelists (list "&CELL" "&CONTROL" "&ELECTRONS" "&IONS" "&SYSTEM" ))
(defvar qe-end-namelist (list "&END" "/"))
;; pw's variables
(defvar pw-vars (list "A" "adaptive_thr" "angle1" "angle2" "assume_isolated" "B" "bfgs_ndim" "block" "block_1" "block_2" "block_height" "C" "calculation" "cell_dofree" "cell_dynamics" "cell_factor" "celldm" "constrained_magnetization" "conv_thr" "conv_thr_init" "conv_thr_multi" "cosAB" "cosAC" "cosBC" "degauss" "delta_t" "dftd3_threebody" "dftd3_version" "diago_cg_maxiter" "diago_david_ndim" "diago_full_acc" "diago_thr_init" "diagonalization" "dipfield" "disk_io" "dt" "eamp" "ecfixed" "ecutfock" "ecutrho" "ecutvcut" "ecutwfc" "edir" "efield" "efield_cart" "efield_phase" "electron_maxstep" "emaxpos" "eopreg" "esm_bc" "esm_efield" "esm_nfit" "esm_w" "etot_conv_thr" "exx_fraction" "exxdiv_treatment" "fcp_mu" "fixed_magnetization" "forc_conv_thr" "force_symmorphic" "gate" "gdir" "Hubbard_alpha" "Hubbard_beta" "Hubbard_J" "Hubbard_J0" "Hubbard_U" "ibrav" "input_dft" "ion_dynamics" "ion_positions" "ion_temperature" "iprint" "lambda" "lberry" "lda_plus_u" "lda_plus_u_kind" "lelfield" "lfcpopt" "lforcet" "lkpoint_dir" "localization_thr" "london" "london_c6" "london_rcut" "london_rvdw" "london_s6" "lorbm" "lspinorb" "max_seconds" "mixing_beta" "mixing_fixed_ns" "mixing_mode" "mixing_ndim" "nat" "nberrycyc" "nbnd" "no_t_rev" "noinv" "noncolin" "nosym" "nosym_evc" "nppstr" "nqx1" "nqx2" "nqx3" "nr1" "nr1s" "nr2" "nr2s" "nr3" "nr3s" "nraise" "nspin" "nstep" "ntyp" "occupations" "one_atom_occupations" "origin_choice" "ortho_para" "outdir" "pot_extrapolation" "prefix" "press" "press_conv_thr" "pseudo_dir" "q2sigma" "qcutz" "real_space" "refold_pos" "relaxz" "remove_rigid_rot" "report" "restart_mode" "rhombohedral" "scf_must_converge" "screening_parameter" "smearing" "space_group" "starting_charge" "starting_magnetization" "starting_ns_eigenvalue" "starting_spin_angle" "startingpot" "startingwfc" "tefield" "tempw" "title" "tolp" "tot_charge" "tot_magnetization" "tprnfor" "tqr" "trust_radius_ini" "trust_radius_max" "trust_radius_min" "ts_vdw_econv_thr" "ts_vdw_isolated" "tstress" "U_projection_type" "uniqueb" "upscale" "use_all_frac" "vdw_corr" "verbosity" "w_1" "w_2" "wf_collect" "wfc_extrapolation" "wfcdir" "wmass" "x_gamma_extrapolation" "xdm" "xdm_a1" "xdm_a2" "zgate" ))
;; pw's cards & keywords
(defvar pw-cards (list "ATOMIC_FORCES" "ATOMIC_POSITIONS" "ATOMIC_SPECIES" "CELL_PARAMETERS" "CONSTRAINTS" "K_POINTS" "OCCUPATIONS" ))
;; pw's flags
(defvar pw-flags (list "alat" "angstrom" "automatic" "bohr" "crystal" "crystal_b" "crystal_c" "crystal_sg" "gamma" "tpiba" "tpiba_b" "tpiba_c" ))
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;; derived variables
(defvar pw-open-supercards-regexp (regexp-opt pw-open-supercards 'symbols)) ; may not exists
(defvar pw-closed-supercards-regexp (regexp-opt pw-closed-supercards 'symbols)) ; may not exists
(defvar pw-cards-regexp (regexp-opt
(append pw-cards pw-open-supercards) 'symbols))
(defvar pw-flags-regexp (regexp-opt pw-flags 'symbols))
(defvar pw-namelist-face (cons (regexp-opt (append pw-namelists qe-end-namelist) 'symbols) font-lock-function-name-face))
(defvar pw-variable-face (cons (regexp-opt pw-vars 'symbols) font-lock-variable-name-face))
;; logical values as constants
(defvar qe-logic-face (cons (regexp-opt (list ".t." ".true." ".f." ".false.")) font-lock-constant-face))
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;; regexp for indentation
(defvar pw-decr-indent-fold-t-re (concat "^[ \t]*" (regexp-opt qe-end-namelist t)))
(defvar pw-decr-indent-re (concat "^[ \t]*" (regexp-opt
(append pw-cards pw-open-supercards pw-closed-supercards) t)))
;;
(defvar pw-deindent-fold-t-re (concat "^[ \t]*" (regexp-opt qe-end-namelist t)))
;;
(defvar pw-indent-fold-t-re (concat "^[ \t]*" (regexp-opt pw-namelists t)))
(defvar pw-indent-re (concat "^[ \t]*" (regexp-opt pw-cards t)))
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;; supercards, cards and flags are case sensitive -- here are the corresponding matchers
(defun pw-closed-supercards-matcher (limit)
(let ((case-fold-search nil))
(re-search-forward pw-closed-supercards-regexp limit 'no-error)))
(defun pw-cards-matcher (limit)
(let ((case-fold-search nil))
(re-search-forward pw-cards-regexp limit 'no-error)))
(defun pw-flags-matcher (limit)
(let ((case-fold-search nil))
(re-search-forward pw-flags-regexp limit 'no-error)))
(font-lock-add-keywords 'pw-mode (list
pw-namelist-face
pw-variable-face
qe-logic-face
'("," . font-lock-builtin-face)
'("(" . font-lock-builtin-face)
'(")" . font-lock-builtin-face)
))
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;; register the keywords
(font-lock-add-keywords 'pw-mode '(
(pw-closed-supercards-matcher 1 font-lock-preprocessor-face t)
(pw-cards-matcher 1 font-lock-keyword-face t)
(pw-flags-matcher 1 font-lock-type-face t)
))
;;(defvar pw-keywords '(pw-namelist-face pw-variable-face))
(defvar pw-keywords '(((list "") . font-lock-constant-face)))
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;; define the sytnax of strings
(defvar pw-mode-syntax-table
(let ((table (make-syntax-table)))
(modify-syntax-entry ?\' "\"'" table)
(modify-syntax-entry ?\" "\"\"" table)
table)
"Syntax table in use in `pw-mode' buffers.")
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;; code for auto-indenting
(defvar qe-indent 3)
(defun pw-indent-line ()
"Indent current line according to pw input syntax."
(interactive)
(beginning-of-line)
(if (bobp)
(indent-line-to 0) ; First line indented to column 0
(let ((not-indented t) cur-indent)
(if (or (looking-at pw-decr-indent-fold-t-re)
(let ((case-fold-search nil)) (looking-at pw-decr-indent-re))) ; If the line we are looking at is the end of a block, then decrease the indentation
(progn
(save-excursion
(forward-line -1)
(setq cur-indent (- (current-indentation) qe-indent)))
(if (< cur-indent 0) ; We can't indent past the left margin
(setq cur-indent 0)))
(save-excursion
(while not-indented ; Iterate backwards until we find an indentation hint
(forward-line -1)
(if (looking-at pw-deindent-fold-t-re) ; This hint indicates that we need to indent at the level of the "/" token
(progn
(setq cur-indent (current-indentation))
(setq not-indented nil))
(if (or (looking-at pw-indent-fold-t-re)
(let ((case-fold-search nil)) (looking-at pw-indent-re))) ; This hint indicates that we need to indent an extra level
(progn
(setq cur-indent (+ (current-indentation) qe-indent)) ; Do the actual indenting
(setq not-indented nil))
(if (bobp)
(setq not-indented nil)))))))
(if cur-indent
(indent-line-to cur-indent)
(indent-line-to 0))))) ; If we didn't see an indentation hint, then allow no indentation
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;; define the pw-mode as derived-mode
(define-derived-mode pw-mode prog-mode
"QE-pw.x"
"Major mode for editing Qunatum-ESPRESSO input files (QE-pw.x mode)"
(setq font-lock-defaults '((pw-keywords) nil t))
(set (make-local-variable 'indent-line-function) 'pw-indent-line)
;; define the syntax of comments
(setq comment-start "!")
(setq comment-end "")
(modify-syntax-entry ?! "< b" pw-mode-syntax-table)
(modify-syntax-entry ?\n "> b" pw-mode-syntax-table)
(modify-syntax-entry ?= " " pw-mode-syntax-table) ;; treat "=" non symbol constituent
;; end
)
;; free memory
(setq pw-namelists nil)
(setq pw-vars nil)
(setq pw-cards nil)
(setq pw-flags nil)
(setq pw-open-supercards nil)
(setq pw-closed-supercards nil)
(require 'qe-funcs)
(provide 'pw-mode)

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@ -0,0 +1,99 @@
;; qe-modes.el
;;
;; Copyright (C) 2016 Quantum ESPRESSO group
;; This file is distributed under the terms of the
;; GNU General Public License. See the file `License'
;; in the root directory of the present distribution,
;; or http://www.gnu.org/copyleft/gpl.txt .
;;
;; Author: Anton Kokalj (tone.kokalj at ijs.si)
;;
;; Acknowledgments:
;;
;; The implementation of qe-modes package 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.
;; This file is not part of GNU Emacs.
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;; This program is free software; you can redistribute it and/or modify
;; it under the terms of the GNU General Public License as published by
;; the Free Software Foundation; either version 2, or (at your option)
;; any later version.
;;
;; This lisp script is distributed in the hope that it will be useful,
;; but WITHOUT ANY WARRANTY; without even the implied warranty of
;; MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
;;
;; Permission is granted to distribute copies of this lisp script
;; provided the copyright notice and this permission are preserved in
;; all copies.
;;
;; You should have received a copy of the GNU General Public License
;; along with this program; if not, you can either send email to this
;; program's maintainer or write to: The Free Software Foundation,
;; Inc.; 675 Massachusetts Avenue; Cambridge, MA 02139, USA.
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;; send bug reports to the author (tone.kokalj at ijs.si)
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;;; Commentary:
;; This is the master `qe-modes.el' file, which loads various Quantum
;; ESPRESSO major modes. Add the following into your user-init-file
;; (e.g. ~/.emacs):
;;
;; (add-to-list 'load-path "/directory/of/your/qe-modes/")
;; (require 'qe-modes)
;;; Code:
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;;
;; load generic Quantum ESPRESSO mode: it knows all QE namelists, cards, etc.
;;
(autoload 'qe-mode' "qe-mode.elc"
"Major mode for editing Quantum ESPRESSO input files" t)
;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
;;
;; load specific modes: each knows only its own namelists, cards, etc.
;;
(autoload 'pw-mode' "pw-mode.elc"
"Major mode for editing Quantum ESPRESSO pw.x input files" t)
(autoload 'cp-mode' "cp-mode.elc"
"Major mode for editing Quantum ESPRESSO cp.x input files" t)
(autoload 'pp-mode' "pp-mode.elc"
"Major mode for editing Quantum ESPRESSO pp.x input files" t)
(autoload 'ld1-mode' "ld1-mode.elc"
"Major mode for editing Quantum ESPRESSO ld1.x input files" t)
(autoload 'neb-mode' "neb-mode.elc"
"Major mode for editing Quantum ESPRESSO neb.x input files" t)
(autoload 'ph-mode' "ph-mode.elc"
"Major mode for editing Quantum ESPRESSO ph.x input files" t)
(provide 'qe-modes)

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@ -46,7 +46,7 @@
<tr><th style="margin: 3 3 3 10; background: #005789; background: linear-gradient(rgba(0,87,137,1),rgba(0,119,189,1)); color: #ffffee; ">
<h1 style="margin: 10 10 10 15; text-align: left;"> Input File Description </h1>
<h2 style="margin: 10 10 10 15; text-align: left;"> Program:
hp.x / PWscf / Quantum Espresso<span style="font-weight: normal;"> (version: git)</span>
hp.x / PWscf / Quantum Espresso<span style="font-weight: normal;"> (version: 6.4)</span>
</h2>
</th></tr>
<tr><td style="padding: 10 3 3 3; background: #ffffff; color: #222222; ">
@ -55,15 +55,15 @@
<blockquote>
<p><a href="#idm6454080">INTRODUCTION</a></p>
<p><a href="#idm6435680">&amp;INPUTHP</a></p>
<p><a href="#idm3">INTRODUCTION</a></p>
<p><a href="#idm8">&amp;INPUTHP</a></p>
<blockquote>
<a href="#idm6435152">prefix</a> | <a href="#idm6433200">outdir</a> | <a href="#idm6430448">iverbosity</a> | <a href="#idm6428352">max_seconds</a> | <a href="#idm6426048">nq1</a> | <a href="#idm6425424">nq2</a> | <a href="#idm6424752">nq3</a> | <a href="#idm6423072">skip_equivalence_q</a> | <a href="#idm6421056">determine_num_pert_only</a> | <a href="#idm6418752">find_atpert</a> | <a href="#idm6416352">docc_thr</a> | <a href="#idm6414432">skip_type</a> | <a href="#idm6411856">equiv_type</a> | <a href="#idm6409440">perturb_only_atom</a> | <a href="#idm6407024">start_q</a> | <a href="#idm6404704">last_q</a> | <a href="#idm6402368">sum_pertq</a> | <a href="#idm6399968">compute_hp</a> | <a href="#idm6397328">conv_thr_chi</a> | <a href="#idm6395456">thresh_init</a> | <a href="#idm6393472">ethr_nscf</a> | <a href="#idm6391504">niter_max</a> | <a href="#idm6389648">alpha_mix(i)</a> | <a href="#idm6386944">nmix</a>
<a href="#idm9">prefix</a> | <a href="#idm12">outdir</a> | <a href="#idm17">iverbosity</a> | <a href="#idm20">max_seconds</a> | <a href="#idm24">nq1</a> | <a href="#idm25">nq2</a> | <a href="#idm26">nq3</a> | <a href="#idm29">skip_equivalence_q</a> | <a href="#idm32">determine_num_pert_only</a> | <a href="#idm36">find_atpert</a> | <a href="#idm39">docc_thr</a> | <a href="#idm42">skip_type</a> | <a href="#idm46">equiv_type</a> | <a href="#idm50">perturb_only_atom</a> | <a href="#idm54">start_q</a> | <a href="#idm58">last_q</a> | <a href="#idm62">sum_pertq</a> | <a href="#idm66">compute_hp</a> | <a href="#idm70">conv_thr_chi</a> | <a href="#idm73">thresh_init</a> | <a href="#idm76">ethr_nscf</a> | <a href="#idm79">niter_max</a> | <a href="#idm82">alpha_mix(i)</a> | <a href="#idm86">nmix</a>
</blockquote>
</blockquote>
</blockquote>
<blockquote>
<a name="idm6454080"></a><h3>INTRODUCTION</h3>
<a name="idm3"></a><h3>INTRODUCTION</h3>
<blockquote><pre>
<b>Input data format:</b> { } = optional, [ ] = it depends, # = comment
@ -75,11 +75,11 @@
<b>/</b>
</pre></blockquote>
</blockquote>
<a name="idm6435680"></a><a name="INPUTHP"></a><table border="0" width="100%" style="margin-bottom: 20;">
<a name="idm8"></a><a name="INPUTHP"></a><table border="0" width="100%" style="margin-bottom: 20;">
<tr><th bgcolor="#ddcba6"><h2 style="margin: 10 10 10 15; text-align: left;"> Namelist: <span class="namelist"><span style="font-weight:normal">&amp;</span>INPUTHP</span>
</h2></th></tr>
<tr><td style="text-align: left; background: #ffebc6; padding: 5 5 5 30; "><table style="border-color: #505087; border-style: solid; border-width: 0; margin-bottom: 10; table-layout: auto; width: 800;"><tbody><tr><td>
<a name="idm6435152"></a><a name="prefix"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm9"></a><a name="prefix"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">prefix</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
@ -95,7 +95,7 @@ used in the calculation of unperturbed system.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm6433200"></a><a name="outdir"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm12"></a><a name="outdir"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">outdir</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
@ -114,7 +114,7 @@ the unperturbed system.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm6430448"></a><a name="iverbosity"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm17"></a><a name="iverbosity"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">iverbosity</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
@ -136,7 +136,7 @@ the unperturbed system.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm6428352"></a><a name="max_seconds"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm20"></a><a name="max_seconds"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">max_seconds</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
@ -154,7 +154,7 @@ Maximum allowed run time before the job stops smoothly.
<table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="white-space: nowrap; background: #ffff99; padding: 2 2 2 10; ">
<a name="idm6426048"></a><a name="nq1"></a>nq1, <a name="idm6425424"></a><a name="nq2"></a>nq2, <a name="idm6424752"></a><a name="nq3"></a>nq3</th>
<a name="idm24"></a><a name="nq1"></a>nq1, <a name="idm25"></a><a name="nq2"></a>nq2, <a name="idm26"></a><a name="nq3"></a>nq3</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
</tr>
<tr>
@ -168,7 +168,7 @@ Same meaning as for nk1, nk2, nk3 in the input of pw.x.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm6423072"></a><a name="skip_equivalence_q"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm29"></a><a name="skip_equivalence_q"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">skip_equivalence_q</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
@ -187,7 +187,7 @@ calculations only for inequivalent q points.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm6421056"></a><a name="determine_num_pert_only"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm32"></a><a name="determine_num_pert_only"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">determine_num_pert_only</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
@ -208,7 +208,7 @@ without performing any calculation.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm6418752"></a><a name="find_atpert"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm36"></a><a name="find_atpert"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">find_atpert</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
@ -235,7 +235,7 @@ Method for searching of atoms which must be perturbed.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm6416352"></a><a name="docc_thr"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm39"></a><a name="docc_thr"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">docc_thr</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
@ -252,7 +252,7 @@ be perturbed. Can be used only when find_atpert = 1.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm6414432"></a><a name="skip_type"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm42"></a><a name="skip_type"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">skip_type</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
@ -278,7 +278,7 @@ This keyword cannot be used when find_atpert = 1.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm6411856"></a><a name="equiv_type"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm46"></a><a name="equiv_type"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">equiv_type</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
@ -301,7 +301,7 @@ This keyword cannot be used when find_atpert = 1.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm6409440"></a><a name="perturb_only_atom"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm50"></a><a name="perturb_only_atom"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">perturb_only_atom</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
@ -324,7 +324,7 @@ has a higher priority than skip_type.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm6407024"></a><a name="start_q"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm54"></a><a name="start_q"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">start_q</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
@ -347,7 +347,7 @@ the total number of q points found.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm6404704"></a><a name="last_q"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm58"></a><a name="last_q"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">last_q</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
@ -370,7 +370,7 @@ the total number of q points found.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm6402368"></a><a name="sum_pertq"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm62"></a><a name="sum_pertq"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">sum_pertq</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
@ -394,7 +394,7 @@ start_q, last_q and perturb_only_atom are used.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm6399968"></a><a name="compute_hp"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm66"></a><a name="compute_hp"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">compute_hp</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
@ -421,7 +421,7 @@ calculation was parallelized over perturbations.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm6397328"></a><a name="conv_thr_chi"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm70"></a><a name="conv_thr_chi"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">conv_thr_chi</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
@ -438,7 +438,7 @@ occupation matrix.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm6395456"></a><a name="thresh_init"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm73"></a><a name="thresh_init"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">thresh_init</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
@ -457,7 +457,7 @@ number of electrons in the system.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm6393472"></a><a name="ethr_nscf"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm76"></a><a name="ethr_nscf"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">ethr_nscf</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
@ -475,7 +475,7 @@ k and k+q points. Note, this quantity is NOT extensive.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm6391504"></a><a name="niter_max"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm79"></a><a name="niter_max"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">niter_max</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
@ -491,7 +491,7 @@ solution of the linear-response Kohn-Sham equations.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm6389648"></a><a name="alpha_mix"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm82"></a><a name="alpha_mix"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">alpha_mix(i)</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
@ -508,7 +508,7 @@ method: D.D. Johnson, <a href="https://journals.aps.org/prb/abstract/10.1103/Phy
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm6386944"></a><a name="nmix"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm86"></a><a name="nmix"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">nmix</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
@ -530,7 +530,7 @@ D.D. Johnson, <a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.38
</td></tr>
</table>
<small>
This file has been created by helpdoc utility on Fri Sep 07 12:30:30 CEST 2018.
This file has been created by helpdoc utility on Fri Mar 01 17:56:48 CET 2019.
</small>
</body>
</html>

4
HP/Doc/INPUT_HP.txt
View File

@ -3,7 +3,7 @@
------------------------------------------------------------------------
INPUT FILE DESCRIPTION
Program: hp.x / PWscf / Quantum Espresso (version: git)
Program: hp.x / PWscf / Quantum Espresso (version: 6.4)
------------------------------------------------------------------------
@ -284,4 +284,4 @@ NAMELIST: &INPUTHP
===END OF NAMELIST======================================================
This file has been created by helpdoc utility on Fri Sep 07 12:30:30 CEST 2018
This file has been created by helpdoc utility on Fri Mar 01 17:56:48 CET 2019

8
KS_Solvers/CG/Makefile
View File

@ -22,12 +22,4 @@ libcg.a: $(CG)
clean :
- /bin/rm -f *.o *.a *.d *.i *~ *_tmp.f90 *.mod *.L *.x
# .PHONY forces execution of a rule irrespective of the presence of an
# updated file with the same name of the rule. In this way, the script
# that generates version.f90 always runs, updating the version if you
# execute "svn update". The update_version script takes care of not
# changing the file if the svn version did not change
.PHONY: all clean
include make.depend

8
KS_Solvers/Davidson/Makefile
View File

@ -20,12 +20,4 @@ libdavid.a: $(DAVID)
clean :
- /bin/rm -f *.o *.a *.d *.i *~ *_tmp.f90 *.mod *.L *.x
# .PHONY forces execution of a rule irrespective of the presence of an
# updated file with the same name of the rule. In this way, the script
# that generates version.f90 always runs, updating the version if you
# execute "svn update". The update_version script takes care of not
# changing the file if the svn version did not change
.PHONY: all clean
include make.depend

8
KS_Solvers/Davidson_RCI/Makefile
View File

@ -18,12 +18,4 @@ libdavid_rci.a: $(DAVID_RCI)
clean :
- /bin/rm -f *.o *.a *.d *.i *~ *_tmp.f90 *.mod *.L *.x
# .PHONY forces execution of a rule irrespective of the presence of an
# updated file with the same name of the rule. In this way, the script
# that generates version.f90 always runs, updating the version if you
# execute "svn update". The update_version script takes care of not
# changing the file if the svn version did not change
.PHONY: all clean
include make.depend

8
KS_Solvers/PPCG/Makefile
View File

@ -20,12 +20,4 @@ libppcg.a: $(PPCG)
clean :
- /bin/rm -f *.o *.a *.d *.i *~ *_tmp.f90 *.mod *.L *.x
# .PHONY forces execution of a rule irrespective of the presence of an
# updated file with the same name of the rule. In this way, the script
# that generates version.f90 always runs, updating the version if you
# execute "svn update". The update_version script takes care of not
# changing the file if the svn version did not change
.PHONY: all clean
include make.depend

32
Makefile
View File

@ -146,8 +146,21 @@ travis : pwall epw
( cd test-suite ; make run-travis || exit 1 ) ; fi
gui :
@echo 'Check "GUI/README" how to access the Graphical User Interface'
#@echo 'Check "PWgui-X.Y/README" how to access the Graphical User Interface'
@if test -d GUI/PWgui ; then \
cd GUI/PWgui ; \
$(MAKE) TLDEPS= init; \
echo ; \
echo " PWgui has been built in ./GUI/PWgui/. You may try it either as: "; \
echo " ./GUI/PWgui/pwgui" ; \
echo " or"; \
echo " cd ./GUI/PWgui";\
echo " ./pwgui" ; \
echo ; \
else \
echo ; \
echo " Sorry, gui works only for git sources !!!" ; \
echo ; \
fi
examples :
( cd install ; $(MAKE) -f plugins_makefile $@ || exit 1 )
@ -308,7 +321,7 @@ clean :
CPV LAXlib FFTXlib UtilXlib Modules PP PW EPW KS_Solvers \
NEB ACFDT COUPLE GWW XSpectra PWCOND dft-d3 \
atomic clib LR_Modules pwtools upftools \
dev-tools extlibs Environ TDDFPT PHonon HP GWW \
dev-tools extlibs Environ TDDFPT PHonon HP GWW Doc GUI \
; do \
if test -d $$dir ; then \
( cd $$dir ; \
@ -324,8 +337,7 @@ veryclean : clean
- @(cd install ; $(MAKE) -f plugins_makefile veryclean)
- @(cd install ; $(MAKE) -f extlibs_makefile veryclean)
- rm -rf install/patch-plumed
- cd install ; rm -f config.log configure.msg config.status \
CPV/version.h ChangeLog* intel.pcl */intel.pcl
- cd install ; rm -f config.log configure.msg config.status
- rm -rf include/configure.h install/make_wannier90.inc
- cd install ; rm -fr autom4te.cache
- cd install; ./clean.sh ; cd -
@ -352,11 +364,11 @@ tar :
tar-gui :
@if test -d GUI/PWgui ; then \
cd GUI/PWgui ; \
$(MAKE) TLDEPS= clean svninit pwgui-source; \
$(MAKE) TLDEPS= clean init pwgui-source; \
mv PWgui-*.tgz ../.. ; \
else \
echo ; \
echo " Sorry, tar-gui works only for svn sources !!!" ; \
echo " Sorry, tar-gui works only for git sources !!!" ; \
echo ; \
fi
@ -367,7 +379,7 @@ tar-qe-modes :
mv QE-modes-*.tar.gz ../.. ; \
else \
echo ; \
echo " Sorry, tar-qe-modes works only for svn sources !!!" ; \
echo " Sorry, tar-qe-modes works only for git sources !!!" ; \
echo ; \
fi
@ -378,10 +390,10 @@ tar-qe-modes :
# "latex2html" and "convert" (from Image-Magick) are needed.
doc :
if test -d Doc ; then \
( cd Doc ; $(MAKE) TLDEPS= all ) ; fi
( cd Doc ; $(MAKE) VERSION=6.4 TLDEPS= all ) ; fi
for dir in */Doc; do \
( if test -f $$dir/Makefile ; then \
( cd $$dir; $(MAKE) TLDEPS= all ) ; fi ) ; done
( cd $$dir; $(MAKE) VERSION=6.4 TLDEPS= all ) ; fi ) ; done
doc_clean :
if test -d Doc ; then \

34
Modules/funct.f90
View File

@ -195,10 +195,18 @@ module funct
! "cx13" consistent exchange igcx =27
! "x3lp" X3LYP (Becke88*0.542 +
! Perdew-Wang91*0.167) igcx =28
! "cx0" vdW-DF-cx+HF/4 (cx13-0) igcx =29 reserved PH
! "r860" rPW86+HF/4 (rw86-0) igcx =30 reserved PH
! "br0" vdW-DF2-b86r+HF/4 (b86r-0) igcx =38 reserved PH
! "c090" vdW-DF-c09+HF/4 (c09-0) igcx =40 reserved PH
! "cx0" vdW-DF-cx+HF/4 (cx13-0) igcx =29
! "r860" rPW86+HF/4 (rw86-0) igcx =30 (for DF0)
! "cx0p" vdW-DF-cx+HF/5 (cx13-0p) igcx =31
! "ahcx" vdW-DF-cx based not yet in use igcx =32 reserved PH
! "ahf2" vdW-DF2 based not yet in use igcx =33 reserved PH
! "ahpb" PBE based not yet in use igcx =34 reserved PH
! "ahps" PBE-sol based not in use igcx =35 reserved PH
! "cx14" Exporations igcx =36 reserved PH
! "cx15" Exporations igcx =37 reserved PH
! "br0" vdW-DF2-b86r+HF/4 (b86r-0) igcx =38
! "cx16" Exporations igcx =39 reserved PH
! "c090" vdW-DF-c09+HF/4 (c09-0) igcx =40
! "b86x" B86b exchange * 0.75 igcx =41
! "b88x" B88 exchange * 0.50 igcx =42
!
@ -278,6 +286,8 @@ module funct
! vdW-DF-cx K. Berland and P. Hyldgaard, PRB 89, 035412 (2014)
! vdW-DF-cx0 K. Berland, Y. Jiao, J.-H. Lee, T. Rangel, J. B. Neaton and P. Hyldgaard,
! J. Chem. Phys. 146, 234106 (2017)
! vdW-DF-cx0p Y. Jiao, E. Schröder and P. Hyldgaard,
! J. Chem. Phys. 148, 194115 (2018)
! vdW-DF-obk8 Klimes et al, J. Phys. Cond. Matter, 22, 022201 (2010)
! vdW-DF-ob86 Klimes et al, Phys. Rev. B, 83, 195131 (2011)
! c09x V. R. Cooper, Phys. Rev. B 81, 161104(R) (2010)
@ -346,8 +356,8 @@ module funct
'xxxx', 'PB0X', 'B3LP','PSX', 'WCX', 'HSE', 'RW86', 'PBE', &
'xxxx', 'C09X', 'SOX', 'xxxx', 'Q2DX', 'GAUP', 'PW86', 'B86B', &
'OBK8', 'OB86', 'EVX', 'B86R', 'CX13', 'X3LP', &
'CX0', 'R860', 'xxxx', 'xxxx', 'xxxx', &
'xxxx', 'xxxx', 'xxxx', 'xxxx', 'BR0', 'xxxx', 'C090', &
'CX0', 'R860', 'CX0P', 'AHCX', 'AHF2', &
'AHPB', 'AHPS', 'CX14', 'CX15', 'BR0', 'CX16', 'C090', &
'B86X', 'B88X'/
data gradc / 'NOGC', 'P86', 'GGC', 'BLYP', 'PBC', 'HCTH', 'NONE',&
@ -558,6 +568,10 @@ CONTAINS
! Special case vdW-DF-CX0
dft_defined = set_dft_values(6,4,29,0,1,0)
else if ('VDW-DF-CX0P' .EQ. TRIM(dftout) ) then
! Special case vdW-DF-CX0P
dft_defined = set_dft_values(6,4,31,0,1,0)
else if ('VDW-DF2-0' .EQ. TRIM(dftout) ) then
! Special case vdW-DF2-0
dft_defined = set_dft_values(6,4,30,0,2,0)
@ -761,6 +775,8 @@ CONTAINS
islda = (iexch> 0) .and. (icorr > 0) .and. .not. isgradient
! PBE0/DF0
IF ( iexch==6 .or. igcx ==8 ) exx_fraction = 0.25_DP
! CX0P
IF ( iexch==6 .AND. igcx ==31 ) exx_fraction = 0.20_DP
! B86BPBEX
IF ( iexch==6 .and. igcx ==41 ) exx_fraction = 0.25_DP
! BHANDHLYP
@ -1170,6 +1186,8 @@ CONTAINS
shortname = 'VDW-DF-CX'
else if (iexch==6.and.icorr==4.and.igcx==29.and.igcc==0) then
shortname = 'VDW-DF-CX0'
else if (iexch==6.and.icorr==4.and.igcx==31.and.igcc==0) then
shortname = 'VDW-DF-CX0P'
else if (iexch==1.and.icorr==4.and.igcx==16.and.igcc==0) then
shortname = 'VDW-DF-C09'
else if (iexch==1.and.icorr==4.and.igcx==24.and.igcc==0) then
@ -1339,7 +1357,7 @@ subroutine gcxc (rho, grho, sx, sc, v1x, v2x, v1c, v2c)
v1x = v1x + real(0.235*0.709) * v1x__
v2x = v2x + real(0.235*0.709) * v2x__
end if
elseif (igcx == 29) then ! 'cx0'
elseif (igcx == 29 .or. igcx == 31) then ! 'cx0'or `cx0p'
call cx13 (rho, grho, sx, v1x, v2x)
if (exx_started) then
sx = (1.0_DP - exx_fraction) * sx
@ -1759,7 +1777,7 @@ subroutine gcx_spin (rhoup, rhodw, grhoup2, grhodw2, &
v2xdw = 0.709_DP * v2xdw
end if
elseif (igcx == 29) then ! 'cx0 for vdw-df-cx0' etc
elseif (igcx == 29 .or. igcx == 31) then ! 'cx0 for vdw-df-cx0' or `cx0p for vdW-DF-cx0p'
if (rhoup > small .and. sqrt (abs (grhoup2) ) > small) then
call cx13 (2.0_DP * rhoup, 4.0_DP * grhoup2, sxup, v1xup, v2xup)
else

4
Modules/input_parameters.f90
View File

@ -121,7 +121,9 @@ MODULE input_parameters
INTEGER :: iprint = 10
! number of steps/scf iterations between successive writings
! of relevant physical quantities to standard output
INTEGER :: max_xml_steps = 0
! max number of steps between successive appending of an xml step
! in the xml data file, default 0 means all steps are printed.
INTEGER :: isave = 100
! number of steps between successive savings of
! information needed to restart the run (see "ndr", "ndw")

6
Modules/qexsd.f90
View File

@ -43,7 +43,7 @@ MODULE qexsd_module
! definitions for the fmt
!
CHARACTER(5), PARAMETER :: fmt_name = "QEXSD"
CHARACTER(5), PARAMETER :: fmt_version = "19.02.07"
CHARACTER(5), PARAMETER :: fmt_version = "19.03.04"
!
! some default for kinds
!
@ -161,7 +161,7 @@ CONTAINS
CALL xml_NewElement (XF=qexsd_xf, NAME = "qes:espresso")
CALL xml_addAttribute(XF=qexsd_xf, NAME = "xsi:schemaLocation", &
VALUE = "http://www.quantum-espresso.org/ns/qes/qes-1.0 "//&
"http://www.quantum-espresso.org/ns/qes/qes_190207.xsd" )
"http://www.quantum-espresso.org/ns/qes/qes_190304.xsd" )
CALL xml_addAttribute(XF=qexsd_xf, NAME="Units", VALUE="Hartree atomic units")
CALL xml_addComment(XF = qexsd_xf, &
COMMENT = "If not explicitely indicated, all quantities are expressed in Hartree atomic units" )
@ -1317,7 +1317,7 @@ CONTAINS
step_counter = step_counter+1
!
step_obj%tagname="step"
step_obj%n_step = step_counter
step_obj%n_step = i_step
!
CALL qes_init( scf_conv_obj,"scf_conv", scf_has_converged, n_scf_steps, scf_error )
!

5
Modules/read_namelists.f90
View File

@ -60,6 +60,7 @@ MODULE read_namelists_module
IMPLICIT NONE
!
CHARACTER(LEN=2) :: prog ! ... specify the calling program
CHARACTER(LEN=20) :: temp_string
!
!
IF ( prog == 'PW' ) THEN
@ -105,6 +106,10 @@ MODULE read_namelists_module
pseudo_dir = TRIM( pseudo_dir ) // '/espresso/pseudo/'
END IF
!
! ... max number of md steps added to the xml file. Needs to be limited for very long
! md simulations
CALL get_environment_variable('MAX_XML_STEPS', temp_string)
IF ( TRIM(temp_string) .NE. ' ') READ(temp_string, *) max_xml_steps
refg = 0.05_DP
max_seconds = 1.E+7_DP
ekin_conv_thr = 1.E-6_DP

4
Modules/tsvdw.f90
View File

@ -549,7 +549,7 @@ PRIVATE :: GetVdWParam
!
! Populate reference free atom quantities...
!
CALL GetVdWParam(atm(is),C6AAfree(is),dpfree(is),R0free(is))
CALL GetVdWParam(upf(is)%psd,C6AAfree(is),dpfree(is),R0free(is))
!
WRITE(stdout,'(5X,"The free atom static dipole polarizability is ",F13.6," bohr^3.")') dpfree(is)
WRITE(stdout,'(5X,"The free atom homonuclear C6 coefficient is ",F13.6," Hartree bohr^6.")') C6AAfree(is)
@ -2444,7 +2444,7 @@ PRIVATE :: GetVdWParam
!
! I/O variables
!
CHARACTER(LEN=3) :: atom
CHARACTER(LEN=2) :: atom
REAL(DP) :: C6,alpha,R0
!
SELECT CASE (atom)

2
Modules/version.f90
View File

@ -12,7 +12,7 @@ MODULE global_version
!
SAVE
!
CHARACTER (LEN=6) :: version_number = '6.4rc'
CHARACTER (LEN=6) :: version_number = '6.4'
CHARACTER (LEN=12) :: svn_revision = 'unknown'
!
END MODULE global_version

4
NEB/Doc/INPUT_NEB.html
View File

@ -46,7 +46,7 @@
<tr><th style="margin: 3 3 3 10; background: #005789; background: linear-gradient(rgba(0,87,137,1),rgba(0,119,189,1)); color: #ffffee; ">
<h1 style="margin: 10 10 10 15; text-align: left;"> Input File Description </h1>
<h2 style="margin: 10 10 10 15; text-align: left;"> Program:
neb.x / NEB / Quantum Espresso<span style="font-weight: normal;"> (version: svn)</span>
neb.x / NEB / Quantum Espresso<span style="font-weight: normal;"> (version: 6.4)</span>
</h2>
</th></tr>
<tr><td style="padding: 10 3 3 3; background: #ffffff; color: #222222; ">
@ -711,7 +711,7 @@ Here can follow other <b>pw</b> specific <b>cards</b> ...
</td></tr>
</table>
<small>
This file has been created by helpdoc utility on Fri Jun 22 17:11:02 CEST 2018.
This file has been created by helpdoc utility on Fri Mar 01 17:56:50 CET 2019.
</small>
</body>
</html>

4
NEB/Doc/INPUT_NEB.txt
View File

@ -3,7 +3,7 @@
------------------------------------------------------------------------
INPUT FILE DESCRIPTION
Program: neb.x / NEB / Quantum Espresso (version: svn)
Program: neb.x / NEB / Quantum Espresso (version: 6.4)
------------------------------------------------------------------------
@ -470,4 +470,4 @@ Structure of the NEB-only input data (file neb.dat):
### END OF SUPERCARD : BEGIN/END ######################################
This file has been created by helpdoc utility on Fri Jun 22 17:11:02 CEST 2018
This file has been created by helpdoc utility on Fri Mar 01 17:56:50 CET 2019

6
NEB/Doc/Makefile
View File

@ -1,4 +1,4 @@
VERSION = svn
VERSION = git
HELPDOC = ../../dev-tools/helpdoc -version $(VERSION)
LATEX = pdflatex
LATEX2HTML = latex2html
@ -10,7 +10,7 @@ OUTS = $(PDFS:.pdf=.out)
TOCS = $(PDFS:.pdf=.toc)
doc: all
all: pdf html defs
all: defs pdf html
pdf: $(PDFS)
html: user_guide
@ -26,7 +26,7 @@ clean:
- rm -rf ../../Doc/INPUT_NEB.*
user_guide: user_guide.pdf
rm -rf user_guide/
- rm -rf user_guide/
latex2html \
-t "User's Guide for The Quantum ESPRESSO Nudged Elastic Band" \
-html_version 3.2,math \

BIN
NEB/Doc/user_guide.pdf
View File

Binary file not shown.

4
PHonon/Doc/INPUT_DYNMAT.html
View File

@ -46,7 +46,7 @@
<tr><th style="margin: 3 3 3 10; background: #005789; background: linear-gradient(rgba(0,87,137,1),rgba(0,119,189,1)); color: #ffffee; ">
<h1 style="margin: 10 10 10 15; text-align: left;"> Input File Description </h1>
<h2 style="margin: 10 10 10 15; text-align: left;"> Program:
dynmat.x / PWscf / Quantum Espresso<span style="font-weight: normal;"> (version: svn)</span>
dynmat.x / PWscf / Quantum Espresso<span style="font-weight: normal;"> (version: 6.4)</span>
</h2>
</th></tr>
<tr><td style="padding: 10 3 3 3; background: #ffffff; color: #222222; ">
@ -337,7 +337,7 @@ set to .true. to activate two-dimensional treatment of LO-TO splitting.
</td></tr>
</table>
<small>
This file has been created by helpdoc utility on Fri Jun 22 17:11:33 CEST 2018.
This file has been created by helpdoc utility on Fri Mar 01 17:57:19 CET 2019.
</small>
</body>
</html>

4
PHonon/Doc/INPUT_DYNMAT.txt
View File

@ -3,7 +3,7 @@
------------------------------------------------------------------------
INPUT FILE DESCRIPTION
Program: dynmat.x / PWscf / Quantum Espresso (version: svn)
Program: dynmat.x / PWscf / Quantum Espresso (version: 6.4)
------------------------------------------------------------------------
@ -176,4 +176,4 @@ NAMELIST: &INPUT
===END OF NAMELIST======================================================
This file has been created by helpdoc utility on Fri Jun 22 17:11:33 CEST 2018
This file has been created by helpdoc utility on Fri Mar 01 17:57:19 CET 2019

103
PHonon/Doc/INPUT_PH.html
View File

@ -46,7 +46,7 @@
<tr><th style="margin: 3 3 3 10; background: #005789; background: linear-gradient(rgba(0,87,137,1),rgba(0,119,189,1)); color: #ffffee; ">
<h1 style="margin: 10 10 10 15; text-align: left;"> Input File Description </h1>
<h2 style="margin: 10 10 10 15; text-align: left;"> Program:
ph.x / PWscf / Quantum Espresso<span style="font-weight: normal;"> (version: svn)</span>
ph.x / PWscf / Quantum Espresso<span style="font-weight: normal;"> (version: 6.4)</span>
</h2>
</th></tr>
<tr><td style="padding: 10 3 3 3; background: #ffffff; color: #222222; ">
@ -59,17 +59,17 @@
<p><a href="#idm15">Line-of-input:</a> <a href="#idm16">title_line</a></p>
<p><a href="#idm18">&amp;INPUTPH</a></p>
<blockquote>
<a href="#idm19">amass</a> | <a href="#idm22">outdir</a> | <a href="#idm27">prefix</a> | <a href="#idm30">niter_ph</a> | <a href="#idm33">tr2_ph</a> | <a href="#idm36">alpha_mix(niter)</a> | <a href="#idm39">nmix_ph</a> | <a href="#idm42">verbosity</a> | <a href="#idm48">reduce_io</a> | <a href="#idm51">max_seconds</a> | <a href="#idm54">fildyn</a> | <a href="#idm57">fildrho</a> | <a href="#idm60">fildvscf</a> | <a href="#idm63">epsil</a> | <a href="#idm67">lrpa</a> | <a href="#idm70">lnoloc</a> | <a href="#idm73">trans</a> | <a href="#idm78">lraman</a> | <a href="#idm84">eth_rps</a> | <a href="#idm87">eth_ns</a> | <a href="#idm90">dek</a> | <a href="#idm93">recover</a> | <a href="#idm96">low_directory_check</a> | <a href="#idm99">only_init</a> | <a href="#idm102">qplot</a> | <a href="#idm105">q2d</a> | <a href="#idm108">q_in_band_form</a> | <a href="#idm111">electron_phonon</a> | <a href="#idm124">lshift_q</a> | <a href="#idm127">zeu</a> | <a href="#idm133">zue</a> | <a href="#idm138">elop</a> | <a href="#idm141">fpol</a> | <a href="#idm145">ldisp</a> | <a href="#idm151">nogg</a> | <a href="#idm154">asr</a> | <a href="#idm157">ldiag</a> | <a href="#idm162">lqdir</a> | <a href="#idm167">search_sym</a> | <a href="#idm171">nq1</a> | <a href="#idm172">nq2</a> | <a href="#idm173">nq3</a> | <a href="#idm178">nk1</a> | <a href="#idm179">nk2</a> | <a href="#idm180">nk3</a> | <a href="#idm181">k1</a> | <a href="#idm182">k2</a> | <a href="#idm183">k3</a> | <a href="#idm188">start_irr</a> | <a href="#idm198">last_irr</a> | <a href="#idm208">nat_todo</a> | <a href="#idm213">modenum</a> | <a href="#idm218">start_q</a> | <a href="#idm229">last_q</a> | <a href="#idm241">dvscf_star</a> | <a href="#idm249">drho_star</a>
<a href="#idm19">amass</a> | <a href="#idm22">outdir</a> | <a href="#idm27">prefix</a> | <a href="#idm30">niter_ph</a> | <a href="#idm33">tr2_ph</a> | <a href="#idm36">alpha_mix(niter)</a> | <a href="#idm39">nmix_ph</a> | <a href="#idm42">verbosity</a> | <a href="#idm48">reduce_io</a> | <a href="#idm51">max_seconds</a> | <a href="#idm54">fildyn</a> | <a href="#idm57">fildrho</a> | <a href="#idm60">fildvscf</a> | <a href="#idm63">epsil</a> | <a href="#idm67">lrpa</a> | <a href="#idm70">lnoloc</a> | <a href="#idm73">trans</a> | <a href="#idm78">lraman</a> | <a href="#idm84">eth_rps</a> | <a href="#idm87">eth_ns</a> | <a href="#idm90">dek</a> | <a href="#idm93">recover</a> | <a href="#idm96">low_directory_check</a> | <a href="#idm99">only_init</a> | <a href="#idm102">qplot</a> | <a href="#idm105">q2d</a> | <a href="#idm108">q_in_band_form</a> | <a href="#idm111">electron_phonon</a> | <a href="#idm124">lshift_q</a> | <a href="#idm127">zeu</a> | <a href="#idm133">zue</a> | <a href="#idm138">elop</a> | <a href="#idm141">fpol</a> | <a href="#idm145">ldisp</a> | <a href="#idm151">nogg</a> | <a href="#idm154">asr</a> | <a href="#idm157">ldiag</a> | <a href="#idm162">lqdir</a> | <a href="#idm167">search_sym</a> | <a href="#idm171">nq1</a> | <a href="#idm172">nq2</a> | <a href="#idm173">nq3</a> | <a href="#idm178">nk1</a> | <a href="#idm179">nk2</a> | <a href="#idm180">nk3</a> | <a href="#idm181">k1</a> | <a href="#idm182">k2</a> | <a href="#idm183">k3</a> | <a href="#idm186">read_dns_bare</a> | <a href="#idm191">start_irr</a> | <a href="#idm201">last_irr</a> | <a href="#idm211">nat_todo</a> | <a href="#idm216">modenum</a> | <a href="#idm221">start_q</a> | <a href="#idm232">last_q</a> | <a href="#idm244">dvscf_star</a> | <a href="#idm252">drho_star</a>
</blockquote>
<p><a href="#idm261">Line-of-input:</a> <a href="#idm262"> xq(1) xq(2) xq(3)
<p><a href="#idm264">Line-of-input:</a> <a href="#idm265"> xq(1) xq(2) xq(3)
</a></p>
<p><a href="#idm270">qPointsSpecs</a></p>
<p><a href="#idm273">qPointsSpecs</a></p>
<blockquote>
<a href="#idm273">nqs</a> | <a href="#idm281">xq1</a> | <a href="#idm282">xq2</a> | <a href="#idm283">xq3</a> | <a href="#idm284">nq</a>
<a href="#idm276">nqs</a> | <a href="#idm284">xq1</a> | <a href="#idm285">xq2</a> | <a href="#idm286">xq3</a> | <a href="#idm287">nq</a>
</blockquote>
<p><a href="#idm288">Line-of-input:</a> <a href="#idm289"> atom(1) atom(2) ... atom(nat_todo)
<p><a href="#idm291">Line-of-input:</a> <a href="#idm292"> atom(1) atom(2) ... atom(nat_todo)
</a></p>
<p><a href="#idm293"> ADDITIONAL INFORMATION </a></p>
<p><a href="#idm296"> ADDITIONAL INFORMATION </a></p>
</blockquote>
</blockquote>
<blockquote>
@ -862,11 +862,34 @@ nk1,nk2,nk3 are the parameters of the Monkhorst-Pack grid
with offset determined by k1,k2,k3.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm186"></a><a name="read_dns_bare"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">read_dns_bare</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
</tr>
<tr>
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .false.
</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
If .true. the PH code tries to read three files in the DFPT+U
calculation: dns_orth, dns_bare, d2ns_bare.
dns_orth and dns_bare are the first-order variations of
the occupation matrix, while d2ns_bare is the second-order
variation of the occupation matrix. These matrices are
computed only once during the DFPT+U calculation. However,
their calculation (especially of d2ns_bare) is computationally
expensive, this is why they are written to file and then can be
read (e.g. for restart) in order to save time.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; background-color: #FFddbb; width: 100%; padding: 5 5 0 30"><tr><td>
<p><b> Specification of irreducible representation
</b></p>
<a name="idm188"></a><a name="start_irr"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm191"></a><a name="start_irr"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">start_irr</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
@ -891,7 +914,7 @@ IMPORTANT:
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm198"></a><a name="last_irr"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm201"></a><a name="last_irr"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">last_irr</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
@ -916,7 +939,7 @@ IMPORTANT:
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm208"></a><a name="nat_todo"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm211"></a><a name="nat_todo"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">nat_todo</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
@ -941,7 +964,7 @@ IMPORTANT:
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm213"></a><a name="modenum"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm216"></a><a name="modenum"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">modenum</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
@ -967,7 +990,7 @@ a column of the dynamical matrix.
<table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; background-color: #FFddbb; width: 100%; padding: 5 5 0 30"><tr><td>
<p><b> q-point specification
</b></p>
<a name="idm218"></a><a name="start_q"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm221"></a><a name="start_q"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">start_q</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
@ -992,7 +1015,7 @@ IMPORTANT:
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm229"></a><a name="last_q"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm232"></a><a name="last_q"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">last_q</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
@ -1017,7 +1040,7 @@ IMPORTANT
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm241"></a><a name="dvscf_star"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm244"></a><a name="dvscf_star"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">dvscf_star</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">STRUCTURE</td>
@ -1062,7 +1085,7 @@ Note2: this feature is currently untested with image parallelisation.
</pre></blockquote></td></tr>
</table>
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<a name="idm249"></a><a name="drho_star"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm252"></a><a name="drho_star"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">drho_star</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">STRUCTURE</td>
@ -1099,7 +1122,7 @@ Notice that the defaults are different.
</table>
<table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; width: 100%; padding: 5 5 0 5"><tr><td>
<b>IF </b><tt><em>ldisp != .true. and qplot != .true.</em> :</tt><blockquote><table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; background-color: #FFddbb; width: 100%; padding: 5 5 0 30"><tr><td>
<a name="idm261"></a><table border="0" width="100%" style="margin-bottom: 20; ">
<a name="idm264"></a><table border="0" width="100%" style="margin-bottom: 20; ">
<tr><th bgcolor="#ddcba6"><h3 style="margin: 10 10 10 15; text-align: left;">
Line of input
</h3></th></tr>
@ -1107,13 +1130,13 @@ Notice that the defaults are different.
<tr><td>
<h3>Syntax:</h3>
<blockquote>
<i><a href="#idm262"> xq(1) xq(2) xq(3)
<i><a href="#idm265"> xq(1) xq(2) xq(3)
</a></i>  </blockquote>
</td></tr>
<tr><td>
<h3>Description of items:</h3>
<blockquote>
<a name="idm262"></a><a name="xq_list"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm265"></a><a name="xq_list"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th width="20%" style="white-space: nowrap; text-align: left; vertical-align: top; background: #ffff99; padding: 2 2 2 10; "> xq(1) xq(2) xq(3)
</th>
@ -1134,32 +1157,32 @@ Not used if <a href="#ldisp">ldisp</a>=.true. or <a href="#qplot">qplot</a>=.tru
<b>ELSEIF </b><tt><em>qplot == .true.</em> :</tt><blockquote><table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; background-color: #FFddbb; width: 100%; padding: 5 5 0 30"><tr><td>
<p><b> Specification of q points when <a href="#qplot">qplot</a> == .true.
</b></p>
<a name="idm270"></a><a name="qPointsSpecs"></a><table border="0" style="margin-bottom: 20; table-layout: auto; width: 100%;">
<a name="idm273"></a><a name="qPointsSpecs"></a><table border="0" style="margin-bottom: 20; table-layout: auto; width: 100%;">
<tr><th bgcolor="#ddcba6"><h2 style="margin: 10 10 10 15; text-align: left; white-space: nowrap;">
Card: <span class="card">qPointsSpecs</span> </h2></th></tr>
<tr><td style="text-align: left; background: #ffebc6; padding: 5 5 5 30; "><table style="border-color: #505087; border-style: solid; border-width: 0; margin-bottom: 10; table-layout: auto; width: 100%;"><tbody>
<tr><td>
<h3>Syntax:</h3>
<blockquote><div class="syntax">
<i><a href="#idm273">nqs</a></i>  <br><a name="idm276"></a><table>
<i><a href="#idm276">nqs</a></i>  <br><a name="idm279"></a><table>
<tr>
<td style="white-space:nowrap"> <i><a href="#idm281">xq1(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm282">xq2(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm283">xq3(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm284">nq(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm284">xq1(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm285">xq2(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm286">xq3(1)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm287">nq(1)</a></i> </td>
</tr>
<tr>
<td style="white-space:nowrap"> <i><a href="#idm281">xq1(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm282">xq2(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm283">xq3(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm284">nq(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm284">xq1(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm285">xq2(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm286">xq3(2)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm287">nq(2)</a></i> </td>
</tr>
<tr><td colspan="2"> . . .</td></tr>
<tr>
<td style="white-space:nowrap"> <i><a href="#idm281">xq1(nqs)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm282">xq2(nqs)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm283">xq3(nqs)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm284">nq(nqs)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm284">xq1(nqs)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm285">xq2(nqs)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm286">xq3(nqs)</a></i> </td>
<td style="white-space:nowrap"> <i><a href="#idm287">nq(nqs)</a></i> </td>
</tr>
</table>
</div></blockquote>
@ -1167,7 +1190,7 @@ Not used if <a href="#ldisp">ldisp</a>=.true. or <a href="#qplot">qplot</a>=.tru
<tr><td>
<h3>Description of items:</h3>
<blockquote>
<a name="idm273"></a><a name="nqs"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm276"></a><a name="nqs"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">nqs</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
@ -1180,7 +1203,7 @@ Number of q points in the list. Used only if <a href="#qplot">qplot</a>=.true.
<table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th width="20%" align="left" valign="top" style="background: #ffff99; padding: 2 2 2 10; ">
<a name="xq1"><a name="idm281">xq1</a></a>, <a name="xq2"><a name="idm282">xq2</a></a>, <a name="xq3"><a name="idm283">xq3</a></a>
<a name="xq1"><a name="idm284">xq1</a></a>, <a name="xq2"><a name="idm285">xq2</a></a>, <a name="xq3"><a name="idm286">xq3</a></a>
</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
</tr>
@ -1194,7 +1217,7 @@ flags q2d and q_in_band_form. (NB: nq is integer)
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
<table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; "><a name="nq"><a name="idm284">nq</a></a></th>
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; "><a name="nq"><a name="idm287">nq</a></a></th>
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
</tr>
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
@ -1211,7 +1234,7 @@ on the flags q2d and q_in_band_form.
</td></tr></table>
<table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; width: 100%; padding: 5 5 0 5"><tr><td>
<b>IF </b><tt><em>nat_todo was specified</em> :</tt><blockquote><table style="border-color: #bb9977; border-style: solid; border-width: 3; margin-bottom: 10; table-layout: auto; background-color: #FFddbb; width: 100%; padding: 5 5 0 30"><tr><td>
<a name="idm288"></a><table border="0" width="100%" style="margin-bottom: 20; ">
<a name="idm291"></a><table border="0" width="100%" style="margin-bottom: 20; ">
<tr><th bgcolor="#ddcba6"><h3 style="margin: 10 10 10 15; text-align: left;">
Line of input
</h3></th></tr>
@ -1219,13 +1242,13 @@ on the flags q2d and q_in_band_form.
<tr><td>
<h3>Syntax:</h3>
<blockquote>
<i><a href="#idm289"> atom(1) atom(2) ... atom(nat_todo)
<i><a href="#idm292"> atom(1) atom(2) ... atom(nat_todo)
</a></i>  </blockquote>
</td></tr>
<tr><td>
<h3>Description of items:</h3>
<blockquote>
<a name="idm289"></a><a name="nat_todo_list"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<a name="idm292"></a><a name="nat_todo_list"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
<tr>
<th width="20%" style="white-space: nowrap; text-align: left; vertical-align: top; background: #ffff99; padding: 2 2 2 10; "> atom(1) atom(2) ... atom(nat_todo)
</th>
@ -1244,7 +1267,7 @@ calculation if <a href="#nat_todo">nat_todo</a> is specified.
</td></tr></table></blockquote>
</td></tr></table>
<blockquote>
<a name="idm293"><h3> ADDITIONAL INFORMATION </h3></a>
<a name="idm296"><h3> ADDITIONAL INFORMATION </h3></a>
<blockquote><pre>
NB: The program ph.x writes on the tmp_dir/_ph0/{prefix}.phsave directory
a file for each representation of each q point. This file is called
@ -1302,7 +1325,7 @@ information.
</td></tr>
</table>
<small>
This file has been created by helpdoc utility on Fri Jun 22 17:11:33 CEST 2018.
This file has been created by helpdoc utility on Fri Mar 01 17:57:19 CET 2019.
</small>
</body>
</html>

20
PHonon/Doc/INPUT_PH.txt
View File

@ -3,7 +3,7 @@
------------------------------------------------------------------------
INPUT FILE DESCRIPTION
Program: ph.x / PWscf / Quantum Espresso (version: svn)
Program: ph.x / PWscf / Quantum Espresso (version: 6.4)
------------------------------------------------------------------------
@ -489,6 +489,22 @@ NAMELIST: &INPUTPH
with offset determined by k1,k2,k3.
+--------------------------------------------------------------------
+--------------------------------------------------------------------
Variable: read_dns_bare
Type: LOGICAL
Default: .false.
Description: If .true. the PH code tries to read three files in the DFPT+U
calculation: dns_orth, dns_bare, d2ns_bare.
dns_orth and dns_bare are the first-order variations of
the occupation matrix, while d2ns_bare is the second-order
variation of the occupation matrix. These matrices are
computed only once during the DFPT+U calculation. However,
their calculation (especially of d2ns_bare) is computationally
expensive, this is why they are written to file and then can be
read (e.g. for restart) in order to save time.
+--------------------------------------------------------------------
///---
SPECIFICATION OF IRREDUCIBLE REPRESENTATION
@ -816,4 +832,4 @@ ________________________________________________________________________
information.
This file has been created by helpdoc utility on Fri Jun 22 17:11:33 CEST 2018
This file has been created by helpdoc utility on Fri Mar 01 17:57:19 CET 2019

6
PHonon/Doc/Makefile
View File

@ -1,4 +1,4 @@
VERSION = svn
VERSION = git
HELPDOC = ../../dev-tools/helpdoc -version $(VERSION)
LATEX = pdflatex
@ -12,7 +12,7 @@ TOCS = $(PDFS:.pdf=.toc)
doc: all
all: pdf html defs
all: defs pdf html
pdf: $(PDFS)
html: user_guide developer_man
@ -28,7 +28,7 @@ clean:
- rm -rf ../../Doc/INPUT_PH.*
user_guide: user_guide.pdf
rm -rf user_guide/
- rm -rf user_guide/
latex2html \
-t "User's Guide for the PHonon package" \
-html_version 3.2,math \

BIN
PHonon/Doc/developer_man.pdf
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BIN
PHonon/Doc/dfpt_tetra.pdf
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BIN
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2
PHonon/Doc/user_guide.tex
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@ -1,5 +1,5 @@
\documentclass[12pt,a4paper]{article}
\def\version{6.3}
\def\version{6.4}
\def\qe{{\sc Quantum ESPRESSO}}
\usepackage{html}

6
PP/Doc/Makefile
View File

@ -1,4 +1,4 @@
VERSION = svn
VERSION = git
HELPDOC = ../../dev-tools/helpdoc -version $(VERSION)
LATEX = pdflatex
LATEX2HTML = latex2html
@ -23,7 +23,7 @@ XMLS = $(HTMLS:.html=.xml)
TXTS = $(HTMLS:.html=.txt)
doc: all
all: pdf defs html
all: defs pdf html
pdf: $(PDFS)
html: user_guide
@ -77,7 +77,7 @@ link_on_main_doc:
ln -fs ../PP/Doc/INPUT_molecularpdos.txt .)
user_guide: user_guide.pdf
rm -rf user_guide/
- rm -rf user_guide/
latex2html \
-t "User's Guide for the PP package" \
-html_version 3.2,math \

BIN
PP/Doc/eps_man.pdf
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BIN
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2
PP/Doc/user_guide.tex
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@ -1,5 +1,5 @@
\documentclass[12pt,a4paper]{article}
\def\version{6.3}
\def\version{6.4}
\def\qe{{\sc Quantum ESPRESSO}}
\usepackage{html}

4
PP/examples/WAN90_example/reference/diamond.lib.win
View File

@ -2,8 +2,8 @@ num_wann = 4
num_iter = 20
begin atoms_frac
C -0.12500 -0.1250 -0.125000
C 0.12500 0.1250 0.125000
C -0.2500 -0.250 -0.25000
C 0.00000 0.0000 0.000000
end atoms_frac
begin projections

84
PP/examples/WAN90_example/reference/diamond.nscf.in
View File

@ -1,84 +0,0 @@
&control
calculation='nscf'
pseudo_dir='/home/arash/PW-pseudo',
outdir='/home/arash/tmp',
prefix='di'
/
&system
ibrav= 2, celldm(1) =6.1, nat= 2, ntyp= 1,
ecutwfc =40.0, nbnd = 4,
/
&electrons
conv_thr = 1.0d-11
/
ATOMIC_SPECIES
C 12.0 C.pz-vbc.UPF
ATOMIC_POSITIONS {crystal}
C -0.125 -0.125 -0.125
C 0.125 0.125 0.125
K_POINTS {crystal}
64
0.0000 0.0000 0.0000 0.0156250
0.0000 0.2500 0.0000 0.0156250
0.0000 0.5000 0.0000 0.0156250
0.0000 0.7500 0.0000 0.0156250
0.2500 0.0000 0.0000 0.0156250
0.2500 0.2500 0.0000 0.0156250
0.2500 0.5000 0.0000 0.0156250
0.2500 0.7500 0.0000 0.0156250
0.5000 0.0000 0.0000 0.0156250
0.5000 0.2500 0.0000 0.0156250
0.5000 0.5000 0.0000 0.0156250
0.5000 0.7500 0.0000 0.0156250
0.7500 0.0000 0.0000 0.0156250
0.7500 0.2500 0.0000 0.0156250
0.7500 0.5000 0.0000 0.0156250
0.7500 0.7500 0.0000 0.0156250
0.0000 0.0000 0.2500 0.0156250
0.0000 0.2500 0.2500 0.0156250
0.0000 0.5000 0.2500 0.0156250
0.0000 0.7500 0.2500 0.0156250
0.2500 0.0000 0.2500 0.0156250
0.2500 0.2500 0.2500 0.0156250
0.2500 0.5000 0.2500 0.0156250
0.2500 0.7500 0.2500 0.0156250
0.5000 0.0000 0.2500 0.0156250
0.5000 0.2500 0.2500 0.0156250
0.5000 0.5000 0.2500 0.0156250
0.5000 0.7500 0.2500 0.0156250
0.7500 0.0000 0.2500 0.0156250
0.7500 0.2500 0.2500 0.0156250
0.7500 0.5000 0.2500 0.0156250
0.7500 0.7500 0.2500 0.0156250
0.0000 0.0000 0.5000 0.0156250
0.0000 0.2500 0.5000 0.0156250
0.0000 0.5000 0.5000 0.0156250
0.0000 0.7500 0.5000 0.0156250
0.2500 0.0000 0.5000 0.0156250
0.2500 0.2500 0.5000 0.0156250
0.2500 0.5000 0.5000 0.0156250
0.2500 0.7500 0.5000 0.0156250
0.5000 0.0000 0.5000 0.0156250
0.5000 0.2500 0.5000 0.0156250
0.5000 0.5000 0.5000 0.0156250
0.5000 0.7500 0.5000 0.0156250
0.7500 0.0000 0.5000 0.0156250
0.7500 0.2500 0.5000 0.0156250
0.7500 0.5000 0.5000 0.0156250
0.7500 0.7500 0.5000 0.0156250
0.0000 0.0000 0.7500 0.0156250
0.0000 0.2500 0.7500 0.0156250
0.0000 0.5000 0.7500 0.0156250
0.0000 0.7500 0.7500 0.0156250
0.2500 0.0000 0.7500 0.0156250
0.2500 0.2500 0.7500 0.0156250
0.2500 0.5000 0.7500 0.0156250
0.2500 0.7500 0.7500 0.0156250
0.5000 0.0000 0.7500 0.0156250
0.5000 0.2500 0.7500 0.0156250
0.5000 0.5000 0.7500 0.0156250
0.5000 0.7500 0.7500 0.0156250
0.7500 0.0000 0.7500 0.0156250
0.7500 0.2500 0.7500 0.0156250
0.7500 0.5000 0.7500 0.0156250
0.7500 0.7500 0.7500 0.0156250

436
PP/examples/WAN90_example/reference/diamond.nscf.out
View File

@ -1,76 +1,88 @@
Program PWSCF v.3.1.1 starts ...
Today is 9Oct2006 at 15:37: 6
Program PWSCF v.6.4rc starts on 1Mar2019 at 15:58:49
Parallel version (MPI)
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Number of processors in use: 2
R & G space division: proc/pool = 2
Parallel version (MPI), running on 1 processors
Ultrasoft (Vanderbilt) Pseudopotentials
MPI processes distributed on 1 nodes
Waiting for input...
Reading input from standard input
Current dimensions of program pwscf are:
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
ntypx = 10 npk = 40000 lmax = 3
nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8
looking for the optimal diagonalization algorithm ...
Atomic positions and unit cell read from directory:
/home/giannozz/q-e-mio/tempdir/di.save/
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Planes per process (thick) : nr3 = 18 npp = 9 ncplane = 324
Proc/ planes cols G planes cols G columns G
Pool (dense grid) (smooth grid) (wavefct grid)
1 9 99 957 9 99 957 42 230
2 9 100 960 9 100 960 43 229
0 18 199 1917 18 199 1917 85 459
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 199 199 85 1917 1917 459
bravais-lattice index = 2
lattice parameter (a_0) = 6.1000 a.u.
lattice parameter (alat) = 6.1000 a.u.
unit-cell volume = 56.7452 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 40.0000 Ry
charge density cutoff = 160.0000 Ry
convergence threshold = 1.0E-11
beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC (1100)
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 6.100000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of a_0)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PSEUDO 1 is C zval = 4.0 lmax= 0 lloc= 0
(in numerical form: 269 grid points, xmin = 0.00, dx = 0.0000)
PseudoPot. # 1 for C read from file:
/home/giannozz/q-e-mio/pseudo/C.pz-vbc.UPF
MD5 check sum: b3df27665907f6396c9b9f9dac2a9cb5
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 269 points, 1 beta functions with:
l(1) = 0
atomic species valence mass pseudopotential
C 4.00 12.00000 C ( 1.00)
48 Sym.Ops. (with inversion)
48 Sym. Ops., with inversion, found (24 have fractional translation)
Cartesian axes
site n. atom positions (a_0 units)
1 C tau( 1) = ( 0.1250000 -0.1250000 -0.1250000 )
2 C tau( 2) = ( -0.1250000 0.1250000 0.1250000 )
site n. atom positions (alat units)
1 C tau( 1) = ( 0.2500000 -0.2500000 -0.2500000 )
2 C tau( 2) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 64
cart. coord. in units 2pi/a_0
number of k points= 64
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500
k( 3) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0312500
@ -136,320 +148,326 @@
k( 63) = ( -1.0000000 0.5000000 0.5000000), wk = 0.0312500
k( 64) = ( -0.7500000 0.7500000 0.7500000), wk = 0.0312500
G cutoff = 150.8064 ( 1917 G-vectors) FFT grid: ( 18, 18, 18)
Dense grid: 1917 G-vectors FFT dimensions: ( 20, 20, 20)
nbndx = 16 nbnd = 4 natomwfc = 8 npwx = 133
nelec = 8.00 nkb = 2 ngl = 52
Estimated max dynamical RAM per process > 0.95 MB
The potential is recalculated from file :
di.save/charge-density.xml
/home/giannozz/q-e-mio/tempdir/di.save/charge-density
Starting wfc are atomic
total cpu time spent up to now is 0.25 secs
Starting wfcs are 8 randomized atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.25E-13, avg # of iterations = 11.2
total cpu time spent up to now is 1.78 secs
ethr = 1.25E-13, avg # of iterations = 11.5
total cpu time spent up to now is 1.3 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 band energies (ev):
k = 0.0000 0.0000 0.0000 ( 259 PWs) bands (ev):
-6.4387 19.3980 19.3980 19.3980
-6.4386 19.3977 19.3977 19.3977
k = 0.2500 0.2500 0.2500 band energies (ev):
k = 0.2500 0.2500 0.2500 ( 247 PWs) bands (ev):
-4.3800 11.1722 17.0933 17.0933
-4.3800 11.1721 17.0930 17.0930
k = 0.5000 0.5000 0.5000 band energies (ev):
k = 0.5000 0.5000 0.5000 ( 242 PWs) bands (ev):
1.3328 2.0781 15.8056 15.8056
1.3328 2.0781 15.8054 15.8054
k = 0.7500 0.7500 0.7500 band energies (ev):
k = 0.7500 0.7500 0.7500 ( 247 PWs) bands (ev):
-4.3800 11.1722 17.0933 17.0933
-4.3800 11.1721 17.0930 17.0930
k =-0.2500-0.2500 0.2500 band energies (ev):
k =-0.2500-0.2500 0.2500 ( 247 PWs) bands (ev):
-4.3800 11.1722 17.0933 17.0933
-4.3800 11.1721 17.0930 17.0930
k = 0.0000 0.0000 0.5000 band energies (ev):
k = 0.0000 0.0000 0.5000 ( 234 PWs) bands (ev):
-3.6839 13.8639 13.8639 14.5739
-3.6839 13.8637 13.8637 14.5737
k = 0.2500 0.2500 0.7500 band energies (ev):
k = 0.2500 0.2500 0.7500 ( 242 PWs) bands (ev):
0.9925 6.0964 10.9236 12.9161
0.9924 6.0963 10.9234 12.9159
k = 0.5000 0.5000 1.0000 band energies (ev):
k = 0.5000 0.5000 1.0000 ( 248 PWs) bands (ev):
-1.0019 8.9712 9.4601 15.4030
-1.0019 8.9711 9.4600 15.4028
k =-0.5000-0.5000 0.5000 band energies (ev):
k =-0.5000-0.5000 0.5000 ( 242 PWs) bands (ev):
1.3328 2.0781 15.8056 15.8056
1.3328 2.0781 15.8054 15.8054
k =-0.2500-0.2500 0.7500 band energies (ev):
k =-0.2500-0.2500 0.7500 ( 242 PWs) bands (ev):
0.9925 6.0964 10.9236 12.9161
0.9924 6.0963 10.9234 12.9159
k = 0.0000 0.0000 1.0000 band energies (ev):
k = 0.0000 0.0000 1.0000 ( 230 PWs) bands (ev):
4.2492 4.2492 11.0421 11.0421
4.2491 4.2491 11.0419 11.0419
k = 0.2500 0.2500 1.2500 band energies (ev):
k = 0.2500 0.2500 1.2500 ( 242 PWs) bands (ev):
0.9925 6.0964 10.9236 12.9161
0.9924 6.0963 10.9234 12.9159
k =-0.7500-0.7500 0.7500 band energies (ev):
k =-0.7500-0.7500 0.7500 ( 247 PWs) bands (ev):
-4.3800 11.1722 17.0933 17.0933
-4.3800 11.1721 17.0930 17.0930
k =-0.5000-0.5000 1.0000 band energies (ev):
k =-0.5000-0.5000 1.0000 ( 248 PWs) bands (ev):
-1.0019 8.9712 9.4601 15.4030
-1.0019 8.9711 9.4600 15.4028
k =-0.2500-0.2500 1.2500 band energies (ev):
k =-0.2500-0.2500 1.2500 ( 242 PWs) bands (ev):
0.9925 6.0964 10.9236 12.9161
0.9924 6.0963 10.9234 12.9159
k = 0.0000 0.0000 1.5000 band energies (ev):
k = 0.0000 0.0000 1.5000 ( 234 PWs) bands (ev):
-3.6839 13.8639 13.8639 14.5739
-3.6839 13.8637 13.8637 14.5737
k =-0.2500 0.2500-0.2500 band energies (ev):
k =-0.2500 0.2500-0.2500 ( 247 PWs) bands (ev):
-4.3800 11.1722 17.0933 17.0933
-4.3800 11.1721 17.0930 17.0930
k = 0.0000 0.5000 0.0000 band energies (ev):
k = 0.0000 0.5000 0.0000 ( 234 PWs) bands (ev):
-3.6839 13.8639 13.8639 14.5739
-3.6839 13.8637 13.8637 14.5737
k = 0.2500 0.7500 0.2500 band energies (ev):
k = 0.2500 0.7500 0.2500 ( 242 PWs) bands (ev):
0.9925 6.0964 10.9236 12.9161
0.9924 6.0963 10.9234 12.9159
k = 0.5000 1.0000 0.5000 band energies (ev):
k = 0.5000 1.0000 0.5000 ( 248 PWs) bands (ev):
-1.0019 8.9712 9.4601 15.4030
-1.0019 8.9711 9.4600 15.4028
k =-0.5000 0.0000 0.0000 band energies (ev):
k =-0.5000 0.0000 0.0000 ( 234 PWs) bands (ev):
-3.6839 13.8639 13.8639 14.5739
-3.6839 13.8637 13.8637 14.5737
k =-0.2500 0.2500 0.2500 band energies (ev):
k =-0.2500 0.2500 0.2500 ( 247 PWs) bands (ev):
-4.3800 11.1722 17.0933 17.0933
-4.3800 11.1721 17.0930 17.0930
k = 0.0000 0.5000 0.5000 band energies (ev):
k = 0.0000 0.5000 0.5000 ( 248 PWs) bands (ev):
-1.0019 8.9712 9.4601 15.4030
-1.0019 8.9711 9.4600 15.4028
k = 0.2500 0.7500 0.7500 band energies (ev):
k = 0.2500 0.7500 0.7500 ( 242 PWs) bands (ev):
0.9925 6.0964 10.9236 12.9161
0.9924 6.0963 10.9234 12.9159
k =-0.7500-0.2500 0.2500 band energies (ev):
k =-0.7500-0.2500 0.2500 ( 242 PWs) bands (ev):
0.9925 6.0964 10.9236 12.9161
0.9924 6.0963 10.9234 12.9159
k =-0.5000 0.0000 0.5000 band energies (ev):
k =-0.5000 0.0000 0.5000 ( 248 PWs) bands (ev):
-1.0019 8.9712 9.4601 15.4030
-1.0019 8.9711 9.4600 15.4028
k =-0.2500 0.2500 0.7500 band energies (ev):
k =-0.2500 0.2500 0.7500 ( 242 PWs) bands (ev):
0.9925 6.0964 10.9236 12.9161
0.9924 6.0963 10.9234 12.9159
k = 0.0000 0.5000 1.0000 band energies (ev):
k = 0.0000 0.5000 1.0000 ( 252 PWs) bands (ev):
5.7054 5.7054 7.9453 7.9453
5.7054 5.7054 7.9452 7.9452
k =-1.0000-0.5000 0.5000 band energies (ev):
k =-1.0000-0.5000 0.5000 ( 248 PWs) bands (ev):
-1.0019 8.9712 9.4601 15.4030
-1.0019 8.9711 9.4600 15.4028
k =-0.7500-0.2500 0.7500 band energies (ev):
k =-0.7500-0.2500 0.7500 ( 242 PWs) bands (ev):
0.9925 6.0964 10.9236 12.9161
0.9924 6.0963 10.9234 12.9159
k =-0.5000 0.0000 1.0000 band energies (ev):
k =-0.5000 0.0000 1.0000 ( 252 PWs) bands (ev):
5.7054 5.7054 7.9453 7.9453
5.7054 5.7054 7.9452 7.9452
k =-0.2500 0.2500 1.2500 band energies (ev):
k =-0.2500 0.2500 1.2500 ( 242 PWs) bands (ev):
0.9925 6.0964 10.9236 12.9161
0.9924 6.0963 10.9234 12.9159
k =-0.5000 0.5000-0.5000 band energies (ev):
k =-0.5000 0.5000-0.5000 ( 242 PWs) bands (ev):
1.3328 2.0781 15.8056 15.8056
1.3328 2.0781 15.8054 15.8054
k =-0.2500 0.7500-0.2500 band energies (ev):
k =-0.2500 0.7500-0.2500 ( 242 PWs) bands (ev):
0.9925 6.0964 10.9236 12.9161
0.9924 6.0963 10.9234 12.9159
k = 0.0000 1.0000 0.0000 band energies (ev):
k = 0.0000 1.0000 0.0000 ( 230 PWs) bands (ev):
4.2492 4.2492 11.0421 11.0421
4.2491 4.2491 11.0419 11.0419
k = 0.2500 1.2500 0.2500 band energies (ev):
k = 0.2500 1.2500 0.2500 ( 242 PWs) bands (ev):
0.9925 6.0964 10.9236 12.9161
0.9924 6.0963 10.9234 12.9159
k =-0.7500 0.2500-0.2500 band energies (ev):
k =-0.7500 0.2500-0.2500 ( 242 PWs) bands (ev):
0.9925 6.0964 10.9236 12.9161
0.9924 6.0963 10.9234 12.9159
k =-0.5000 0.5000 0.0000 band energies (ev):
k =-0.5000 0.5000 0.0000 ( 248 PWs) bands (ev):
-1.0019 8.9712 9.4601 15.4030
-1.0019 8.9711 9.4600 15.4028
k =-0.2500 0.7500 0.2500 band energies (ev):
k =-0.2500 0.7500 0.2500 ( 242 PWs) bands (ev):
0.9925 6.0964 10.9236 12.9161
0.9924 6.0963 10.9234 12.9159
k = 0.0000 1.0000 0.5000 band energies (ev):
k = 0.0000 1.0000 0.5000 ( 252 PWs) bands (ev):
5.7054 5.7054 7.9453 7.9453
5.7054 5.7054 7.9452 7.9452
k =-1.0000 0.0000 0.0000 band energies (ev):
k =-1.0000 0.0000 0.0000 ( 230 PWs) bands (ev):
4.2492 4.2492 11.0421 11.0421
4.2491 4.2491 11.0419 11.0419
k =-0.7500 0.2500 0.2500 band energies (ev):
k =-0.7500 0.2500 0.2500 ( 242 PWs) bands (ev):
0.9925 6.0964 10.9236 12.9161
0.9924 6.0963 10.9234 12.9159
k =-0.5000 0.5000 0.5000 band energies (ev):
k =-0.5000 0.5000 0.5000 ( 242 PWs) bands (ev):
1.3328 2.0781 15.8056 15.8056
1.3328 2.0781 15.8054 15.8054
k =-0.2500 0.7500 0.7500 band energies (ev):
k =-0.2500 0.7500 0.7500 ( 242 PWs) bands (ev):
0.9925 6.0964 10.9236 12.9161
0.9924 6.0963 10.9234 12.9159
k =-1.2500-0.2500 0.2500 band energies (ev):
k =-1.2500-0.2500 0.2500 ( 242 PWs) bands (ev):
0.9925 6.0964 10.9236 12.9161
0.9924 6.0963 10.9234 12.9159
k =-1.0000 0.0000 0.5000 band energies (ev):
k =-1.0000 0.0000 0.5000 ( 252 PWs) bands (ev):
5.7054 5.7054 7.9453 7.9453
5.7054 5.7054 7.9452 7.9452
k =-0.7500 0.2500 0.7500 band energies (ev):
k =-0.7500 0.2500 0.7500 ( 242 PWs) bands (ev):
0.9925 6.0964 10.9236 12.9161
0.9924 6.0963 10.9234 12.9159
k =-0.5000 0.5000 1.0000 band energies (ev):
k =-0.5000 0.5000 1.0000 ( 248 PWs) bands (ev):
-1.0019 8.9712 9.4601 15.4030
-1.0019 8.9711 9.4600 15.4028
k =-0.7500 0.7500-0.7500 band energies (ev):
k =-0.7500 0.7500-0.7500 ( 247 PWs) bands (ev):
-4.3800 11.1722 17.0933 17.0933
-4.3800 11.1721 17.0930 17.0930
k =-0.5000 1.0000-0.5000 band energies (ev):
k =-0.5000 1.0000-0.5000 ( 248 PWs) bands (ev):
-1.0019 8.9712 9.4601 15.4030
-1.0019 8.9711 9.4600 15.4028
k =-0.2500 1.2500-0.2500 band energies (ev):
k =-0.2500 1.2500-0.2500 ( 242 PWs) bands (ev):
0.9925 6.0964 10.9236 12.9161
0.9924 6.0963 10.9234 12.9159
k = 0.0000 1.5000 0.0000 band energies (ev):
k = 0.0000 1.5000 0.0000 ( 234 PWs) bands (ev):
-3.6839 13.8639 13.8639 14.5739
-3.6839 13.8637 13.8637 14.5737
k =-1.0000 0.5000-0.5000 band energies (ev):
k =-1.0000 0.5000-0.5000 ( 248 PWs) bands (ev):
-1.0019 8.9712 9.4601 15.4030
-1.0019 8.9711 9.4600 15.4028
k =-0.7500 0.7500-0.2500 band energies (ev):
k =-0.7500 0.7500-0.2500 ( 242 PWs) bands (ev):
0.9925 6.0964 10.9236 12.9161
0.9924 6.0963 10.9234 12.9159
k =-0.5000 1.0000 0.0000 band energies (ev):
k =-0.5000 1.0000 0.0000 ( 252 PWs) bands (ev):
5.7054 5.7054 7.9453 7.9453
5.7054 5.7054 7.9452 7.9452
k =-0.2500 1.2500 0.2500 band energies (ev):
k =-0.2500 1.2500 0.2500 ( 242 PWs) bands (ev):
0.9925 6.0964 10.9236 12.9161
0.9924 6.0963 10.9234 12.9159
k =-1.2500 0.2500-0.2500 band energies (ev):
k =-1.2500 0.2500-0.2500 ( 242 PWs) bands (ev):
0.9925 6.0964 10.9236 12.9161
0.9924 6.0963 10.9234 12.9159
k =-1.0000 0.5000 0.0000 band energies (ev):
k =-1.0000 0.5000 0.0000 ( 252 PWs) bands (ev):
5.7054 5.7054 7.9453 7.9453
5.7054 5.7054 7.9452 7.9452
k =-0.7500 0.7500 0.2500 band energies (ev):
k =-0.7500 0.7500 0.2500 ( 242 PWs) bands (ev):
0.9925 6.0964 10.9236 12.9161
0.9924 6.0963 10.9234 12.9159
k =-0.5000 1.0000 0.5000 band energies (ev):
k =-0.5000 1.0000 0.5000 ( 248 PWs) bands (ev):
-1.0019 8.9712 9.4601 15.4030
-1.0019 8.9711 9.4600 15.4028
k =-1.5000 0.0000 0.0000 band energies (ev):
k =-1.5000 0.0000 0.0000 ( 234 PWs) bands (ev):
-3.6839 13.8639 13.8639 14.5739
-3.6839 13.8637 13.8637 14.5737
k =-1.2500 0.2500 0.2500 band energies (ev):
k =-1.2500 0.2500 0.2500 ( 242 PWs) bands (ev):
0.9925 6.0964 10.9236 12.9161
0.9924 6.0963 10.9234 12.9159
k =-1.0000 0.5000 0.5000 band energies (ev):
k =-1.0000 0.5000 0.5000 ( 248 PWs) bands (ev):
-1.0019 8.9712 9.4601 15.4030
-1.0019 8.9711 9.4600 15.4028
k =-0.7500 0.7500 0.7500 band energies (ev):
k =-0.7500 0.7500 0.7500 ( 247 PWs) bands (ev):
-4.3800 11.1722 17.0933 17.0933
-4.3800 11.1721 17.0930 17.0930
Writing output data file di.save
highest occupied level (ev): 19.3977
Writing output data file di.save/
PWSCF : 1.92s CPU time
init_run : 0.02s CPU 0.02s WALL ( 1 calls)
electrons : 1.17s CPU 1.20s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
hinit0 : 0.02s CPU 0.02s WALL ( 1 calls)
Called by electrons:
c_bands : 1.17s CPU 1.20s WALL ( 1 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 64 calls)
cegterg : 1.02s CPU 1.03s WALL ( 64 calls)
Called by sum_band:
Called by *egterg:
h_psi : 0.94s CPU 0.97s WALL ( 866 calls)
g_psi : 0.04s CPU 0.03s WALL ( 738 calls)
cdiaghg : 0.06s CPU 0.07s WALL ( 802 calls)
Called by h_psi:
h_psi:pot : 0.92s CPU 0.96s WALL ( 866 calls)
h_psi:calbec : 0.02s CPU 0.01s WALL ( 866 calls)
vloc_psi : 0.88s CPU 0.93s WALL ( 866 calls)
add_vuspsi : 0.01s CPU 0.01s WALL ( 866 calls)
init_run : 0.24s CPU
electrons : 1.53s CPU
electrons : 1.53s CPU
c_bands : 1.53s CPU
sum_band : 0.06s CPU
v_of_rho : 0.00s CPU
c_bands : 1.53s CPU
init_us_2 : 0.01s CPU ( 192 calls, 0.000 s avg)
cegterg : 1.53s CPU ( 64 calls, 0.024 s avg)
sum_band : 0.06s CPU
wfcrot : 0.22s CPU ( 64 calls, 0.003 s avg)
cegterg : 1.53s CPU ( 64 calls, 0.024 s avg)
h_psi : 1.33s CPU ( 846 calls, 0.002 s avg)
g_psi : 0.03s CPU ( 718 calls, 0.000 s avg)
cdiaghg : 0.14s CPU ( 782 calls, 0.000 s avg)
update : 0.02s CPU ( 718 calls, 0.000 s avg)
last : 0.01s CPU ( 256 calls, 0.000 s avg)
h_psi : 1.33s CPU ( 846 calls, 0.002 s avg)
init : 0.01s CPU ( 846 calls, 0.000 s avg)
firstfft : 0.58s CPU ( 3547 calls, 0.000 s avg)
secondfft : 0.62s CPU ( 3547 calls, 0.000 s avg)
add_vuspsi : 0.00s CPU ( 846 calls, 0.000 s avg)
General routines
ccalbec : 0.06s CPU ( 846 calls, 0.000 s avg)
cft3 : 0.01s CPU ( 3 calls, 0.003 s avg)
cft3s : 1.21s CPU ( 7350 calls, 0.000 s avg)
davcio : 0.01s CPU ( 256 calls, 0.000 s avg)
calbec : 0.02s CPU 0.01s WALL ( 866 calls)
fft : 0.00s CPU 0.00s WALL ( 3 calls)
fftw : 0.78s CPU 0.84s WALL ( 7172 calls)
davcio : 0.00s CPU 0.01s WALL ( 128 calls)
Parallel routines
reduce : 0.20s CPU ( 3266 calls, 0.000 s avg)
fft_scatter : 0.40s CPU ( 7353 calls, 0.000 s avg)
PWSCF : 1.31s CPU 1.36s WALL
This run was terminated on: 15:58:51 1Mar2019
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

10
PP/examples/WAN90_example/reference/diamond.pw2wan.lib.in
View File

@ -1,10 +0,0 @@
&inputpp
outdir = '/home/arash/tmp/'
prefix = 'di'
seedname = 'diamond.lib'
spin_component = 'none'
write_mmn = .true.
write_amn = .true.
write_unk = .false.
wan_mode = 'library'
/

10
PP/examples/WAN90_example/reference/diamond.pw2wan.sa.in
View File

@ -1,10 +0,0 @@
&inputpp
outdir = '/home/arash/tmp/'
prefix = 'di'
seedname = 'diamond.sa'
spin_component = 'none'
write_mmn = .true.
write_amn = .true.
write_unk = .false.
wan_mode = 'standalone'
/

220
PP/examples/WAN90_example/reference/diamond.pw2wan.sa.out
View File

@ -1,25 +1,36 @@
Program POST-PROC v.3.1.1 starts ...
Today is 9Oct2006 at 15:37: 9
Program PW2WANNIER v.6.4rc starts on 1Mar2019 at 15:58:51
Parallel version (MPI)
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Number of processors in use: 2
R & G space division: proc/pool = 2
Parallel version (MPI), running on 1 processors
MPI processes distributed on 1 nodes
Reading nscf_save data
Planes per process (thick) : nr3 = 18 npp = 9 ncplane = 324
Proc/ planes cols G planes cols G columns G
Pool (dense grid) (smooth grid) (wavefct grid)
1 9 99 957 9 99 957 42 230
2 9 100 960 9 100 960 43 229
0 18 199 1917 18 199 1917 85 459
Reading data from directory:
/home/giannozz/q-e-mio/tempdir/di.save/
Message from routine pw_readschema_file:
failed retrieving input info from xml file, please check it
nbndx = 4 nbnd = 4 natomwfc = 8 npwx = 133
nelec = 8.00 nkb = 2 ngl = 52
IMPORTANT: XC functional enforced from input :
Exchange-correlation = PZ ( 1 1 0 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 199 199 85 1917 1917 459
Spin CASE ( default = unpolarized )
@ -50,153 +61,40 @@
Opening pp-files
---------------
*** Compute A
---------------
AMN
iknum = 64
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
--------------------------
*** Compute A projections
--------------------------
AMN: iknum = 64
1 2 3 4 5 6 7 8 9 10
11 12 13 14 15 16 17 18 19 20
21 22 23 24 25 26 27 28 29 30
31 32 33 34 35 36 37 38 39 40
41 42 43 44 45 46 47 48 49 50
51 52 53 54 55 56 57 58 59 60
61 62 63 64
AMN calculated
---------------
*** Compute M
---------------
MMN: iknum = 64
1 2 3 4 5 6 7 8 9 10
11 12 13 14 15 16 17 18 19 20
21 22 23 24 25 26 27 28 29 30
31 32 33 34 35 36 37 38 39 40
41 42 43 44 45 46 47 48 49 50
51 52 53 54 55 56 57 58 59 60
61 62 63 64
MMN
iknum = 64
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
MMN calculated
-----------------------------------
*** Orbital terms are not computed
-----------------------------------
----------------
*** Write bands
----------------
@ -206,7 +104,25 @@ MMN
*** Plot info is not printed
-----------------------------
-----------------------------
*** Parity info is not printed
-----------------------------
------------
*** Stop pp
------------
init_pw2wan : 0.10s CPU 0.11s WALL ( 1 calls)
compute_amn : 2.55s CPU 2.55s WALL ( 1 calls)
compute_mmn : 0.25s CPU 0.27s WALL ( 1 calls)
PW2WANNIER : 2.91s CPU 2.94s WALL
This run was terminated on: 15:58:54 1Mar2019
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

512
PP/examples/WAN90_example/reference/diamond.sa.eig
View File

@ -1,256 +1,256 @@
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3 1 19.397969790637
4 1 19.397969790637
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4 2 17.093266450345
1 3 1.332848442002
2 3 2.078125696460
3 3 15.805580035570
4 3 15.805580035570
1 4 -4.380016396968
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3 4 17.093266450345
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3 5 17.093266450345
4 5 17.093266450345
1 6 -3.683932502208
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3 6 13.863868679720
4 6 14.573879775104
1 7 0.992452023097
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1 8 -1.001903579304
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4 8 15.403020804067
1 9 1.332848442001
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1 10 0.992452023097
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1 25 0.992452023097
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1 27 0.992452023097
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1 28 5.705448619229
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1 29 -1.001903579304
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4 29 15.403020804066
1 30 0.992452023097
2 30 6.096400025548
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4 30 12.916098085933
1 31 5.705448619229
2 31 5.705448619229
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1 32 0.992452023097
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1 33 1.332848442002
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4 33 15.805580035570
1 34 0.992452023097
2 34 6.096400025547
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1 35 4.249159419138
2 35 4.249159419138
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4 35 11.042056535307
1 36 0.992452023097
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1 37 0.992452023097
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3 37 10.923568079329
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1 38 -1.001903579304
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3 38 9.460135452653
4 38 15.403020804067
1 39 0.992452023097
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2 40 5.705448619229
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2 41 4.249159419138
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4 41 11.042056535307
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1 50 -1.001903579304
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1 57 0.992452023097
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2 58 5.705448619229
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4 58 7.945291355847
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1 60 -1.001903579304
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1 61 -3.683932502208
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3 61 13.863868679720
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1 62 0.992452023097
2 62 6.096400025547
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1 63 -1.001903579304
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3 63 9.460135452653
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1 64 -4.380016396968
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3 64 17.093266450345
4 64 17.093266450345
1 1 -6.438583264411
2 1 19.397710424653
3 1 19.397710424653
4 1 19.397710424653
1 2 -4.379970435035
2 2 11.172069433429
3 2 17.093036981117
4 2 17.093036981117
1 3 1.332842640814
2 3 2.078083226485
3 3 15.805365703112
4 3 15.805365703112
1 4 -4.379970435035
2 4 11.172069433429
3 4 17.093036981117
4 4 17.093036981117
1 5 -4.379970435035
2 5 11.172069433429
3 5 17.093036981117
4 5 17.093036981117
1 6 -3.683892994972
2 6 13.863681772822
3 6 13.863681772822
4 6 14.573708048973
1 7 0.992440267735
2 7 6.096322710463
3 7 10.923430710291
4 7 12.915919837506
1 8 -1.001894845988
2 8 8.971130516365
3 8 9.460011916381
4 8 15.402810608905
1 9 1.332842640814
2 9 2.078083226485
3 9 15.805365703112
4 9 15.805365703112
1 10 0.992440267735
2 10 6.096322710463
3 10 10.923430710291
4 10 12.915919837507
1 11 4.249112296946
2 11 4.249112296946
3 11 11.041900654573
4 11 11.041900654573
1 12 0.992440267735
2 12 6.096322710463
3 12 10.923430710291
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1 13 -4.379970435035
2 13 11.172069433429
3 13 17.093036981117
4 13 17.093036981117
1 14 -1.001894845988
2 14 8.971130516365
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4 14 15.402810608906
1 15 0.992440267735
2 15 6.096322710463
3 15 10.923430710291
4 15 12.915919837506
1 16 -3.683892994972
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3 16 13.863681772822
4 16 14.573708048973
1 17 -4.379970435035
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4 17 17.093036981117
1 18 -3.683892994972
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3 18 13.863681772822
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1 19 0.992440267735
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1 21 -3.683892994972
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1 26 -1.001894845988
2 26 8.971130516365
3 26 9.460011916381
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1 27 0.992440267735
2 27 6.096322710463
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2 28 5.705390011134
3 28 7.945174132517
4 28 7.945174132517
1 29 -1.001894845988
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3 29 9.460011916381
4 29 15.402810608905
1 30 0.992440267735
2 30 6.096322710463
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2 31 5.705390011134
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4 31 7.945174132517
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4 33 15.805365703112
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1 35 4.249112296946
2 35 4.249112296946
3 35 11.041900654573
4 35 11.041900654573
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1 37 0.992440267735
2 37 6.096322710463
3 37 10.923430710291
4 37 12.915919837506
1 38 -1.001894845988
2 38 8.971130516365
3 38 9.460011916381
4 38 15.402810608906
1 39 0.992440267735
2 39 6.096322710463
3 39 10.923430710291
4 39 12.915919837506
1 40 5.705390011134
2 40 5.705390011134
3 40 7.945174132517
4 40 7.945174132517
1 41 4.249112296946
2 41 4.249112296946
3 41 11.041900654573
4 41 11.041900654573
1 42 0.992440267735
2 42 6.096322710463
3 42 10.923430710291
4 42 12.915919837506
1 43 1.332842640814
2 43 2.078083226485
3 43 15.805365703113
4 43 15.805365703113
1 44 0.992440267735
2 44 6.096322710463
3 44 10.923430710291
4 44 12.915919837506
1 45 0.992440267735
2 45 6.096322710463
3 45 10.923430710291
4 45 12.915919837506
1 46 5.705390011134
2 46 5.705390011134
3 46 7.945174132517
4 46 7.945174132517
1 47 0.992440267735
2 47 6.096322710463
3 47 10.923430710291
4 47 12.915919837506
1 48 -1.001894845989
2 48 8.971130516365
3 48 9.460011916381
4 48 15.402810608905
1 49 -4.379970435035
2 49 11.172069433429
3 49 17.093036981117
4 49 17.093036981118
1 50 -1.001894845988
2 50 8.971130516365
3 50 9.460011916381
4 50 15.402810608905
1 51 0.992440267735
2 51 6.096322710463
3 51 10.923430710291
4 51 12.915919837506
1 52 -3.683892994972
2 52 13.863681772822
3 52 13.863681772822
4 52 14.573708048973
1 53 -1.001894845988
2 53 8.971130516365
3 53 9.460011916381
4 53 15.402810608905
1 54 0.992440267735
2 54 6.096322710463
3 54 10.923430710291
4 54 12.915919837506
1 55 5.705390011134
2 55 5.705390011134
3 55 7.945174132517
4 55 7.945174132517
1 56 0.992440267735
2 56 6.096322710463
3 56 10.923430710291
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1 57 0.992440267735
2 57 6.096322710463
3 57 10.923430710291
4 57 12.915919837506
1 58 5.705390011134
2 58 5.705390011134
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1 59 0.992440267735
2 59 6.096322710463
3 59 10.923430710291
4 59 12.915919837506
1 60 -1.001894845988
2 60 8.971130516365
3 60 9.460011916381
4 60 15.402810608906
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2 61 13.863681772822
3 61 13.863681772822
4 61 14.573708048973
1 62 0.992440267735
2 62 6.096322710463
3 62 10.923430710291
4 62 12.915919837506
1 63 -1.001894845988
2 63 8.971130516365
3 63 9.460011916381
4 63 15.402810608905
1 64 -4.379970435035
2 64 11.172069433429
3 64 17.093036981117
4 64 17.093036981117

10
PP/examples/WAN90_example/reference/diamond.sa.nnkp
View File

@ -1,4 +1,4 @@
File written on 9Oct2006 at 15:37:08
File written on 1Mar2019 at 15:58:51
calc_only_A : F
@ -85,13 +85,13 @@ end kpoints
begin projections
4
0.00000 0.00000 0.00000 0 1 1
0.000 0.000 1.000 1.000 0.000 0.000 1.00
0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 1.00
0.00000 0.00000 0.50000 0 1 1
0.000 0.000 1.000 1.000 0.000 0.000 1.00
0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 1.00
0.00000 0.50000 0.00000 0 1 1
0.000 0.000 1.000 1.000 0.000 0.000 1.00
0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 1.00
0.50000 0.00000 0.00000 0 1 1
0.000 0.000 1.000 1.000 0.000 0.000 1.00
0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 1.00
end projections
begin nnkpts

4
PP/examples/WAN90_example/reference/diamond.sa.win
View File

@ -2,8 +2,8 @@ num_wann = 4
num_iter = 20
begin atoms_frac
C -0.12500 -0.1250 -0.125000
C 0.12500 0.1250 0.125000
C -0.2500 -0.250 -0.25000
C 0.00000 0.0000 0.000000
end atoms_frac
begin projections

468
PP/examples/WAN90_example/reference/diamond.sa.wout
View File

@ -9,24 +9,33 @@
| Generalized Wannier Functions code |
| http://www.wannier.org |
| |
| Authors: |
| Arash A. Mostofi (MIT) |
| Jonathan R. Yates (LBNL and UC Berkeley) |
| |
| Wannier90 Developer Group: |
| Giovanni Pizzi (EPFL) |
| Valerio Vitale (Cambridge) |
| David Vanderbilt (Rutgers University) |
| Nicola Marzari (EPFL) |
| Ivo Souza (Universidad del Pais Vasco) |
| Arash A. Mostofi (Imperial College London) |
| Jonathan R. Yates (University of Oxford) |
| |
| For the full list of Wannier90 3.x authors, |
| please check the code documentation and the |
| README on the GitHub page of the code |
| |
| |
| Please cite |
| |
| [ref] A. A. Mostofi, J. R. Yates, |
| N. Marzari, I. Souza and D. Vanderbilt, |
| http://www.wannier.org/ |
| [ref] "An updated version of Wannier90: |
| A Tool for Obtaining Maximally Localised |
| Wannier Functions", A. A. Mostofi, |
| J. R. Yates, G. Pizzi, Y. S. Lee, |
| I. Souza, D. Vanderbilt and N. Marzari, |
| Comput. Phys. Commun. 185, 2309 (2014) |
| http://dx.doi.org/10.1016/j.cpc.2014.05.003|
| |
| in any publications arising from the use of |
| this code. |
| |
| |
| Wannier90 is based on routines written by |
| Nicola Marzari, Ivo Souza and David Vanderbilt. |
| For the method please cite |
| this code. For the method please cite |
| |
| [ref] "Maximally Localized Generalised Wannier |
| Functions for Composite Energy Bands" |
@ -39,10 +48,11 @@
| Phys. Rev. B 65 035109 (2001) |
| |
| |
| Copyright (c) 1997-2006 J. Yates, A. Mostofi, |
| N. Marzari, I. Souza, D. Vanderbilt |
| Copyright (c) 1996-2019 |
| The Wannier90 Developer Group and |
| individual contributors |
| |
| Release: 1.0.1 17th May 2006 |
| Release: 3.0.0 27th February 2019 |
| |
| This program is free software; you can |
| redistribute it and/or modify it under the terms |
@ -62,9 +72,18 @@
| 675 Mass Ave, Cambridge, MA 02139, USA. |
| |
+---------------------------------------------------+
| Execution started on 9Oct2006 at 15:37:14 |
| Execution started on 1Mar2019 at 15:58:54 |
+---------------------------------------------------+
******************************************************************************
* -> Using CODATA 2006 constant values *
* (http://physics.nist.gov/cuu/Constants/index.html) *
* -> Using Bohr value from CODATA *
******************************************************************************
Running in serial (with serial executable)
------
SYSTEM
------
@ -84,10 +103,9 @@
*----------------------------------------------------------------------------*
| Site Fractional Coordinate Cartesian Coordinate (Ang) |
+----------------------------------------------------------------------------+
| C 1 -0.12500 -0.12500 -0.12500 | 0.40350 -0.40350 -0.40350 |
| C 2 0.12500 0.12500 0.12500 | -0.40350 0.40350 0.40350 |
| C 1 -0.25000 -0.25000 -0.25000 | 0.80700 -0.80700 -0.80700 |
| C 2 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 |
*----------------------------------------------------------------------------*
------------
K-POINT GRID
------------
@ -97,21 +115,30 @@
*---------------------------------- MAIN ------------------------------------*
| Number of Wannier Functions : 4 |
| Number of Objective Wannier Functions : 4 |
| Number of input Bloch states : 4 |
| Output verbosity (1=low, 5=high) : 1 |
| Timing Level (1=low, 5=high) : 1 |
| Optimisation (0=memory, 3=speed) : 3 |
| Length Unit : Ang |
| Post-processing setup (write *.nnkp) : F |
| Using Gamma-only branch of algorithms : F |
*----------------------------------------------------------------------------*
*------------------------------- WANNIERISE ---------------------------------*
| Total number of iterations : 20 |
| Number of CG steps before reset : 5 |
| Trial step length for line search : 2.000 |
| Convergence tolerence : 0.100E-09 |
| Convergence window : -1 |
| Iterations between writing output : 1 |
| Iterations between backing up to disk : 100 |
| Write r^2_nm to file : F |
| Write xyz WF centres to file : F |
| Write on-site energies <0n|H|0n> to file : F |
| Use guiding centre to control phases : F |
| Use phases for initial projections : F |
*----------------------------------------------------------------------------*
Time to read parameters 0.004 (sec)
Time to read parameters 0.008 (sec)
*---------------------------------- K-MESH ----------------------------------*
+----------------------------------------------------------------------------+
@ -131,6 +158,30 @@
| 10 2.528546 32 |
| 11 2.752732 12 |
| 12 2.878876 48 |
| 13 2.919713 30 |
| 14 3.077648 24 |
| 15 3.190973 24 |
| 16 3.227864 24 |
| 17 3.371394 8 |
| 18 3.475154 48 |
| 19 3.509058 24 |
| 20 3.641522 48 |
| 21 3.737790 72 |
| 22 3.892951 6 |
| 23 3.983147 24 |
| 24 4.012762 48 |
| 25 4.129098 36 |
| 26 4.214243 56 |
| 27 4.242245 24 |
| 28 4.352451 24 |
| 29 4.433309 72 |
| 30 4.459935 48 |
| 31 4.564889 24 |
| 32 4.642048 48 |
| 33 4.767871 24 |
| 34 4.841796 72 |
| 35 4.866188 30 |
| 36 4.962558 72 |
+----------------------------------------------------------------------------+
| The b-vectors are chosen automatically |
| The following shells are used: 1 |
@ -164,13 +215,21 @@
| 4 -0.486619 0.486619 0.486619 |
+----------------------------------------------------------------------------+
Time to get kmesh 0.108 (sec)
*============================================================================*
| MEMORY ESTIMATE |
| Maximum RAM allocated during each phase of the calculation |
*============================================================================*
| Wannierise: 0.42 Mb |
| plot_wannier: 0.42 Mb |
*----------------------------------------------------------------------------*
Starting a new Wannier90 calculation ...
Time to get kmesh 0.048 (sec)
Reading overlaps from diamond.sa.mmn : Created on 9Oct2006 at 15:37:12
Reading overlaps from diamond.sa.mmn : Created on 1Mar2019 at 15:58:54
Reading projections from diamond.sa.amn : Created on 9Oct2006 at 15:37:10
Reading projections from diamond.sa.amn : Created on 1Mar2019 at 15:58:51
Time to read overlaps 0.012 (sec)
@ -184,261 +243,264 @@
------------------------------------------------------------------------------
Initial State
WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58061390
WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58061390
WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58061390
WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58061390
Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32245560
WF centre and spread 1 ( -0.000151, 0.000151, 0.000151 ) 4.43516037
WF centre and spread 2 ( -0.549699, 0.549699, -0.292073 ) 1.31831922
WF centre and spread 3 ( 0.292073, 0.549699, 0.549699 ) 1.31831922
WF centre and spread 4 ( -0.549699, -0.292073, 0.549699 ) 1.31831920
Sum of centres and spreads ( -0.807475, 0.807475, 0.807475 ) 8.39011801
0 0.232E+01 0.0000000000 2.3224556019 0.07 <-- CONV
O_D= 0.0000000 O_OD= 0.3678346 O_TOT= 2.3224556 <-- SPRD
0 0.839E+01 0.0000000000 8.3901180085 0.00 <-- CONV
O_D= 3.6651277 O_OD= 2.7703720 O_TOT= 8.3901180 <-- SPRD
------------------------------------------------------------------------------
Cycle: 1
WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58023486
WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58023486
WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58023486
WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58023486
Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32093943
WF centre and spread 1 ( 0.204804, -0.204804, -0.204804 ) 3.53879720
WF centre and spread 2 ( -0.505450, 0.505450, -0.286677 ) 1.72955947
WF centre and spread 3 ( 0.286677, 0.505450, 0.505450 ) 1.72955951
WF centre and spread 4 ( -0.505450, -0.286677, 0.505450 ) 1.72955950
Sum of centres and spreads ( -0.519420, 0.519420, 0.519420 ) 8.72747568
1 -0.152E-02 0.0234565935 2.3209394335 0.07 <-- CONV
O_D= 0.0000000 O_OD= 0.3663184 O_TOT= 2.3209394 <-- SPRD
Delta: O_D= -0.2661842E-23 O_OD= -0.1516168E-02 O_TOT= -0.1516168E-02 <-- DLTA
1 0.337E+00 1.6286961478 8.7274756849 0.00 <-- CONV
O_D= 3.0622729 O_OD= 3.7105845 O_TOT= 8.7274757 <-- SPRD
Delta: O_D= -0.6028547E+00 O_OD= 0.9402124E+00 O_TOT= 0.3373577E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 2
WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022673
WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022673
WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022673
WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022673
Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090693
WF centre and spread 1 ( 0.125259, -0.125259, -0.125259 ) 2.97567424
WF centre and spread 2 ( -0.511659, 0.511659, -0.286835 ) 1.69367428
WF centre and spread 3 ( 0.286835, 0.511659, 0.511659 ) 1.69367432
WF centre and spread 4 ( -0.511659, -0.286835, 0.511659 ) 1.69367432
Sum of centres and spreads ( -0.611223, 0.611223, 0.611223 ) 8.05669715
2 -0.325E-04 0.0039154226 2.3209069320 0.08 <-- CONV
O_D= 0.0000000 O_OD= 0.3662859 O_TOT= 2.3209069 <-- SPRD
Delta: O_D= -0.2285730E-23 O_OD= -0.3250145E-04 O_TOT= -0.3250145E-04 <-- DLTA
2 -0.671E+00 3.5878922625 8.0566971521 0.01 <-- CONV
O_D= 2.4113429 O_OD= 3.6907359 O_TOT= 8.0566972 <-- SPRD
Delta: O_D= -0.6509300E+00 O_OD= -0.1984857E-01 O_TOT= -0.6707785E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 3
WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658
WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658
WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658
WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658
Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632
WF centre and spread 1 ( 0.058760, -0.058760, -0.058760 ) 1.86375989
WF centre and spread 2 ( -0.551302, 0.551302, -0.299938 ) 1.64801302
WF centre and spread 3 ( 0.299938, 0.551303, 0.551302 ) 1.64801304
WF centre and spread 4 ( -0.551302, -0.299938, 0.551302 ) 1.64801303
Sum of centres and spreads ( -0.743908, 0.743908, 0.743908 ) 6.80779898
3 -0.614E-06 0.0005711221 2.3209063179 0.09 <-- CONV
O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD
Delta: O_D= -0.1071897E-23 O_OD= -0.6141199E-06 O_TOT= -0.6141199E-06 <-- DLTA
3 -0.125E+01 1.5992894598 6.8077989832 0.01 <-- CONV
O_D= 1.3647697 O_OD= 3.4884109 O_TOT= 6.8077990 <-- SPRD
Delta: O_D= -0.1046573E+01 O_OD= -0.2023250E+00 O_TOT= -0.1248898E+01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 4
WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658
WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658
WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658
WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658
Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632
WF centre and spread 1 ( 0.063754, -0.063754, -0.063754 ) 1.74767413
WF centre and spread 2 ( -0.543366, 0.543366, -0.275971 ) 1.49058354
WF centre and spread 3 ( 0.275971, 0.543366, 0.543366 ) 1.49058354
WF centre and spread 4 ( -0.543366, -0.275971, 0.543366 ) 1.49058354
Sum of centres and spreads ( -0.747007, 0.747007, 0.747007 ) 6.21942474
4 -0.792E-10 0.0000061002 2.3209063178 0.09 <-- CONV
O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD
Delta: O_D= 0.1638306E-24 O_OD= -0.7916606E-10 O_TOT= -0.7916601E-10 <-- DLTA
4 -0.588E+00 0.7347832611 6.2194247416 0.02 <-- CONV
O_D= 1.0866932 O_OD= 3.1781132 O_TOT= 6.2194247 <-- SPRD
Delta: O_D= -0.2780765E+00 O_OD= -0.3102977E+00 O_TOT= -0.5883742E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 5
WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658
WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658
WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658
WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658
Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632
WF centre and spread 1 ( 0.085402, -0.085402, -0.085402 ) 1.87107143
WF centre and spread 2 ( -0.520567, 0.520567, -0.269210 ) 1.33949225
WF centre and spread 3 ( 0.269210, 0.520567, 0.520567 ) 1.33949225
WF centre and spread 4 ( -0.520567, -0.269210, 0.520567 ) 1.33949224
Sum of centres and spreads ( -0.686523, 0.686523, 0.686523 ) 5.88954818
5 0.000E+00 0.0000004301 2.3209063178 0.10 <-- CONV
O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA
5 -0.330E+00 0.4298895898 5.8895481776 0.02 <-- CONV
O_D= 0.9387607 O_OD= 2.9961692 O_TOT= 5.8895482 <-- SPRD
Delta: O_D= -0.1479325E+00 O_OD= -0.1819440E+00 O_TOT= -0.3298766E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 6
WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658
WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658
WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658
WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658
Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632
WF centre and spread 1 ( 0.130427, -0.130427, -0.130427 ) 1.83680888
WF centre and spread 2 ( -0.496691, 0.496691, -0.273805 ) 1.31361327
WF centre and spread 3 ( 0.273805, 0.496691, 0.496691 ) 1.31361326
WF centre and spread 4 ( -0.496691, -0.273805, 0.496691 ) 1.31361327
Sum of centres and spreads ( -0.589149, 0.589149, 0.589149 ) 5.77764868
6 0.000E+00 0.0000004196 2.3209063178 0.10 <-- CONV
O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA
6 -0.112E+00 0.3614540976 5.7776486794 0.03 <-- CONV
O_D= 0.8890137 O_OD= 2.9340167 O_TOT= 5.7776487 <-- SPRD
Delta: O_D= -0.4974698E-01 O_OD= -0.6215252E-01 O_TOT= -0.1118995E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 7
WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658
WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658
WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658
WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658
Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632
WF centre and spread 1 ( 0.162783, -0.162783, -0.162783 ) 1.85304365
WF centre and spread 2 ( -0.475537, 0.475537, -0.273770 ) 1.27321074
WF centre and spread 3 ( 0.273770, 0.475537, 0.475537 ) 1.27321072
WF centre and spread 4 ( -0.475537, -0.273770, 0.475537 ) 1.27321072
Sum of centres and spreads ( -0.514520, 0.514520, 0.514520 ) 5.67267583
7 -0.342E-13 0.0000003999 2.3209063178 0.11 <-- CONV
O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD
Delta: O_D= -0.2269263E-24 O_OD= -0.3413936E-13 O_TOT= -0.3419487E-13 <-- DLTA
7 -0.105E+00 0.4639479956 5.6726758321 0.03 <-- CONV
O_D= 0.8385598 O_OD= 2.8794977 O_TOT= 5.6726758 <-- SPRD
Delta: O_D= -0.5045390E-01 O_OD= -0.5451895E-01 O_TOT= -0.1049728E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 8
WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658
WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658
WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658
WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658
Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632
WF centre and spread 1 ( 0.136909, -0.136909, -0.136909 ) 1.71825077
WF centre and spread 2 ( -0.482533, 0.482533, -0.267977 ) 1.24182755
WF centre and spread 3 ( 0.267977, 0.482533, 0.482533 ) 1.24182754
WF centre and spread 4 ( -0.482533, -0.267977, 0.482533 ) 1.24182755
Sum of centres and spreads ( -0.560181, 0.560181, 0.560181 ) 5.44373340
8 0.000E+00 0.0000003815 2.3209063178 0.11 <-- CONV
O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA
8 -0.229E+00 0.5502964520 5.4437334035 0.04 <-- CONV
O_D= 0.6962162 O_OD= 2.7928989 O_TOT= 5.4437334 <-- SPRD
Delta: O_D= -0.1423435E+00 O_OD= -0.8659888E-01 O_TOT= -0.2289424E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 9
WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658
WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658
WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658
WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658
Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632
WF centre and spread 1 ( 0.174401, -0.174401, -0.174401 ) 1.49970435
WF centre and spread 2 ( -0.473319, 0.473319, -0.286759 ) 1.23997873
WF centre and spread 3 ( 0.286759, 0.473319, 0.473319 ) 1.23997871
WF centre and spread 4 ( -0.473319, -0.286759, 0.473319 ) 1.23997872
Sum of centres and spreads ( -0.485478, 0.485478, 0.485478 ) 5.21964051
9 -0.236E-12 0.0000003644 2.3209063178 0.12 <-- CONV
O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD
Delta: O_D= -0.5124537E-24 O_OD= -0.2364775E-12 O_TOT= -0.2362555E-12 <-- DLTA
9 -0.224E+00 0.3181948033 5.2196405116 0.04 <-- CONV
O_D= 0.5790535 O_OD= 2.6859687 O_TOT= 5.2196405 <-- SPRD
Delta: O_D= -0.1171627E+00 O_OD= -0.1069302E+00 O_TOT= -0.2240929E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 10
WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658
WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658
WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658
WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658
Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632
WF centre and spread 1 ( 0.309907, -0.309907, -0.309907 ) 1.49162691
WF centre and spread 2 ( -0.431164, 0.431164, -0.341246 ) 1.19158999
WF centre and spread 3 ( 0.341246, 0.431164, 0.431164 ) 1.19159000
WF centre and spread 4 ( -0.431164, -0.341246, 0.431164 ) 1.19159001
Sum of centres and spreads ( -0.211176, 0.211176, 0.211176 ) 5.06639692
10 0.000E+00 0.0000002034 2.3209063178 0.12 <-- CONV
O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA
10 -0.153E+00 0.2587277742 5.0663969183 0.04 <-- CONV
O_D= 0.5259375 O_OD= 2.5858411 O_TOT= 5.0663969 <-- SPRD
Delta: O_D= -0.5311601E-01 O_OD= -0.1001276E+00 O_TOT= -0.1532436E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 11
WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658
WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658
WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658
WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658
Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632
WF centre and spread 1 ( 0.288267, -0.288267, -0.288267 ) 1.24350909
WF centre and spread 2 ( -0.437700, 0.437700, -0.340626 ) 1.17075909
WF centre and spread 3 ( 0.340626, 0.437700, 0.437700 ) 1.17075907
WF centre and spread 4 ( -0.437700, -0.340626, 0.437700 ) 1.17075909
Sum of centres and spreads ( -0.246506, 0.246506, 0.246506 ) 4.75578634
11 -0.333E-13 0.0000001918 2.3209063178 0.13 <-- CONV
O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD
Delta: O_D= 0.1278015E-25 O_OD= -0.3336220E-13 O_TOT= -0.3330669E-13 <-- DLTA
11 -0.311E+00 0.5334748389 4.7557863416 0.05 <-- CONV
O_D= 0.3021356 O_OD= 2.4990324 O_TOT= 4.7557863 <-- SPRD
Delta: O_D= -0.2238019E+00 O_OD= -0.8680871E-01 O_TOT= -0.3106106E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 12
WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658
WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658
WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658
WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658
Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632
WF centre and spread 1 ( 0.318047, -0.318047, -0.318047 ) 1.21055499
WF centre and spread 2 ( -0.427877, 0.427876, -0.343608 ) 1.13786031
WF centre and spread 3 ( 0.343608, 0.427877, 0.427877 ) 1.13786025
WF centre and spread 4 ( -0.427877, -0.343608, 0.427877 ) 1.13786007
Sum of centres and spreads ( -0.194098, 0.194098, 0.194098 ) 4.62413563
12 -0.173E-13 0.0000001556 2.3209063178 0.14 <-- CONV
O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD
Delta: O_D= -0.1414977E-25 O_OD= -0.1759703E-13 O_TOT= -0.1731948E-13 <-- DLTA
12 -0.132E+00 0.2435771163 4.6241356312 0.05 <-- CONV
O_D= 0.2890406 O_OD= 2.3804767 O_TOT= 4.6241356 <-- SPRD
Delta: O_D= -0.1309505E-01 O_OD= -0.1185557E+00 O_TOT= -0.1316507E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle: 13
WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658
WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658
WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658
WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658
Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632
WF centre and spread 1 ( 0.338205, -0.338205, -0.338205 ) 1.25135596
WF centre and spread 2 ( -0.429362, 0.429362, -0.352371 ) 1.10363125
WF centre and spread 3 ( 0.352371, 0.429362, 0.429362 ) 1.10363121
WF centre and spread 4 ( -0.429362, -0.352371, 0.429362 ) 1.10363119
Sum of centres and spreads ( -0.168148, 0.168148, 0.168148 ) 4.56224960
13 0.000E+00 0.0000001314 2.3209063178 0.14 <-- CONV
O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA
13 -0.619E-01 0.2029485499 4.5622496006 0.06 <-- CONV
O_D= 0.2400217 O_OD= 2.3676095 O_TOT= 4.5622496 <-- SPRD
Delta: O_D= -0.4901885E-01 O_OD= -0.1286718E-01 O_TOT= -0.6188603E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 14
WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658
WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658
WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658
WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658
Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632
WF centre and spread 1 ( 0.380912, -0.380912, -0.380912 ) 1.24630085
WF centre and spread 2 ( -0.414140, 0.414140, -0.379223 ) 1.07849486
WF centre and spread 3 ( 0.379223, 0.414140, 0.414140 ) 1.07849480
WF centre and spread 4 ( -0.414140, -0.379223, 0.414140 ) 1.07849467
Sum of centres and spreads ( -0.068145, 0.068145, 0.068145 ) 4.48178517
14 0.000E+00 0.0000001286 2.3209063178 0.14 <-- CONV
O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA
14 -0.805E-01 0.1643815809 4.4817851693 0.06 <-- CONV
O_D= 0.2021295 O_OD= 2.3250373 O_TOT= 4.4817852 <-- SPRD
Delta: O_D= -0.3789220E-01 O_OD= -0.4257223E-01 O_TOT= -0.8046443E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 15
WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658
WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658
WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658
WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658
Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632
WF centre and spread 1 ( 0.406611, -0.406611, -0.406611 ) 1.24055171
WF centre and spread 2 ( -0.411705, 0.411705, -0.389129 ) 1.06476068
WF centre and spread 3 ( 0.389129, 0.411705, 0.411705 ) 1.06476065
WF centre and spread 4 ( -0.411705, -0.389129, 0.411705 ) 1.06475678
Sum of centres and spreads ( -0.027670, 0.027670, 0.027670 ) 4.43482981
15 0.000E+00 0.0000001233 2.3209063178 0.15 <-- CONV
O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA
15 -0.470E-01 0.2011151169 4.4348298079 0.07 <-- CONV
O_D= 0.2040303 O_OD= 2.2761812 O_TOT= 4.4348298 <-- SPRD
Delta: O_D= 0.1900721E-02 O_OD= -0.4885608E-01 O_TOT= -0.4695536E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 16
WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658
WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658
WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658
WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658
Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632
WF centre and spread 1 ( 0.414371, -0.414372, -0.414371 ) 1.22426072
WF centre and spread 2 ( -0.413663, 0.413662, -0.390877 ) 1.06262005
WF centre and spread 3 ( 0.390877, 0.413662, 0.413662 ) 1.06264009
WF centre and spread 4 ( -0.413685, -0.390867, 0.413685 ) 1.06187777
Sum of centres and spreads ( -0.022100, 0.022084, 0.022099 ) 4.41139863
16 -0.235E-13 0.0000001158 2.3209063178 0.16 <-- CONV
O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD
Delta: O_D= -0.2696537E-25 O_OD= -0.2353673E-13 O_TOT= -0.2353673E-13 <-- DLTA
16 -0.234E-01 0.1230443506 4.4113986307 0.07 <-- CONV
O_D= 0.2024957 O_OD= 2.2542846 O_TOT= 4.4113986 <-- SPRD
Delta: O_D= -0.1534555E-02 O_OD= -0.2189662E-01 O_TOT= -0.2343118E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 17
WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658
WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658
WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658
WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658
Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632
WF centre and spread 1 ( 0.414436, -0.414446, -0.414436 ) 1.22242845
WF centre and spread 2 ( -0.411868, 0.411883, -0.391923 ) 1.06127217
WF centre and spread 3 ( 0.391923, 0.411883, 0.411868 ) 1.06128336
WF centre and spread 4 ( -0.411866, -0.391930, 0.411867 ) 1.06087259
Sum of centres and spreads ( -0.017375, 0.017391, 0.017375 ) 4.40585657
17 -0.311E-14 0.0000000702 2.3209063178 0.16 <-- CONV
O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD
Delta: O_D= 0.4067529E-26 O_OD= -0.3108624E-14 O_TOT= -0.3108624E-14 <-- DLTA
17 -0.554E-02 0.1921501541 4.4058565729 0.08 <-- CONV
O_D= 0.1978022 O_OD= 2.2534361 O_TOT= 4.4058566 <-- SPRD
Delta: O_D= -0.4693543E-02 O_OD= -0.8485151E-03 O_TOT= -0.5542058E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 18
WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658
WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658
WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658
WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658
Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632
WF centre and spread 1 ( 0.414710, -0.414765, -0.414712 ) 1.21372786
WF centre and spread 2 ( -0.404122, 0.404196, -0.396562 ) 1.06068076
WF centre and spread 3 ( 0.396561, 0.404199, 0.404127 ) 1.06067460
WF centre and spread 4 ( -0.404022, -0.396605, 0.404024 ) 1.06091035
Sum of centres and spreads ( 0.003127, -0.002975, -0.003123 ) 4.39599357
18 0.133E-14 0.0000000623 2.3209063178 0.17 <-- CONV
O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD
Delta: O_D= 0.8779410E-27 O_OD= 0.1276756E-14 O_TOT= 0.1332268E-14 <-- DLTA
18 -0.986E-02 0.1521433736 4.3959935728 0.08 <-- CONV
O_D= 0.1895808 O_OD= 2.2517944 O_TOT= 4.3959936 <-- SPRD
Delta: O_D= -0.8221356E-02 O_OD= -0.1641644E-02 O_TOT= -0.9863000E-02 <-- DLTA
------------------------------------------------------------------------------
Cycle: 19
WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658
WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658
WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658
WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658
Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632
WF centre and spread 1 ( 0.414733, -0.414930, -0.414738 ) 1.17757009
WF centre and spread 2 ( -0.408536, 0.408225, -0.398238 ) 1.06828191
WF centre and spread 3 ( 0.398235, 0.408202, 0.408503 ) 1.06850438
WF centre and spread 4 ( -0.409031, -0.398097, 0.409022 ) 1.06933375
Sum of centres and spreads ( -0.004598, 0.003399, 0.004549 ) 4.38369014
19 0.000E+00 0.0000000574 2.3209063178 0.17 <-- CONV
O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA
19 -0.123E-01 0.0818448235 4.3836901361 0.09 <-- CONV
O_D= 0.1854015 O_OD= 2.2436703 O_TOT= 4.3836901 <-- SPRD
Delta: O_D= -0.4179282E-02 O_OD= -0.8124155E-02 O_TOT= -0.1230344E-01 <-- DLTA
------------------------------------------------------------------------------
Cycle: 20
WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658
WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658
WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658
WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658
Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632
WF centre and spread 1 ( 0.414831, -0.415013, -0.414837 ) 1.17685030
WF centre and spread 2 ( -0.408031, 0.407817, -0.397915 ) 1.06787005
WF centre and spread 3 ( 0.397919, 0.407806, 0.408017 ) 1.06786000
WF centre and spread 4 ( -0.408443, -0.397788, 0.408441 ) 1.06838311
Sum of centres and spreads ( -0.003724, 0.002822, 0.003706 ) 4.38096346
20 0.000E+00 0.0000000562 2.3209063178 0.18 <-- CONV
O_D= 0.0000000 O_OD= 0.3662853 O_TOT= 2.3209063 <-- SPRD
Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA
20 -0.273E-02 0.2039493351 4.3809634608 0.09 <-- CONV
O_D= 0.1830117 O_OD= 2.2433335 O_TOT= 4.3809635 <-- SPRD
Delta: O_D= -0.2389858E-02 O_OD= -0.3368169E-03 O_TOT= -0.2726675E-02 <-- DLTA
------------------------------------------------------------------------------
Final State
WF centre and spread 1 ( 0.000000, 0.000000, 0.000000 ) 0.58022658
WF centre and spread 2 ( -0.806995, 0.806995, 0.000000 ) 0.58022658
WF centre and spread 3 ( 0.000000, 0.806995, 0.806995 ) 0.58022658
WF centre and spread 4 ( -0.806995, 0.000000, 0.806995 ) 0.58022658
Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32090632
WF centre and spread 1 ( 0.414831, -0.415013, -0.414837 ) 1.17685030
WF centre and spread 2 ( -0.408031, 0.407817, -0.397915 ) 1.06787005
WF centre and spread 3 ( 0.397919, 0.407806, 0.408017 ) 1.06786000
WF centre and spread 4 ( -0.408443, -0.397788, 0.408441 ) 1.06838311
Sum of centres and spreads ( -0.003724, 0.002822, 0.003706 ) 4.38096346
Spreads (Ang^2) Omega I = 1.954621046
================ Omega D = 0.000000000
Omega OD = 0.366285272
Final Spread (Ang^2) Omega Total = 2.320906318
Spreads (Ang^2) Omega I = 1.954618313
================ Omega D = 0.183011671
Omega OD = 2.243333477
Final Spread (Ang^2) Omega Total = 4.380963461
------------------------------------------------------------------------------
Time for wannierise 0.112 (sec)
Time for wannierise 0.088 (sec)
Writing checkpoint file diamond.sa.chk... done
Total Execution Time 0.176 (sec)
Time for plotting 0.000 (sec)
Total Execution Time 0.220 (sec)
*===========================================================================*
| TIMING INFORMATION |
*===========================================================================*
| Tag Ncalls Time (s)|
|---------------------------------------------------------------------------|
|kmesh: get : 1 0.048|
|kmesh: get : 1 0.108|
|overlap: allocate : 1 0.000|
|overlap: read : 1 0.012|
|wann: main : 1 0.112|
|wann: main : 1 0.088|
|plot: main : 1 0.000|
*---------------------------------------------------------------------------*
All done: wannier90 exiting

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