Commit 559c6f52 authored by Pietro Delugas's avatar Pietro Delugas

Merge branch 'release-6.4' into 'master'

Release 6.4

See merge request !371
parents 335abfac 9d6852e8
......@@ -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>
......@@ -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
......@@ -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>
......@@ -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
VERSION = svn
VERSION = git
HELPDOC = ../../dev-tools/helpdoc -version $(VERSION)
LATEX = pdflatex
LATEX2HTML = latex2html
......
No preview for this file type
\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}.
......
......@@ -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
New in version 6.4:
* Experimental and specific for gamma_only case: specifing nscdm the SCDM localization is performed
only for iterations multiples of nscdm, in the intermediate iterations the localized orbitals are
derived with parallel transport from the last SCDM localization.
* Added experimental version of SCDM localization with many K_POINTS. The calculation using SCDM
is set as in the gamma-only case just specifing localization_thr to any value greater than 0 in
the system namelist.
* It is now possible to limit the number of xml step elements printed out for relaxation or
molecular dynamics simulation setting the envinroment variable MAX_XML_STEPS, useful in case
of very long trajectories to avoid issues due to too large file size.
* 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,
......@@ -19,7 +16,7 @@ New in version 6.4:
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
......@@ -40,7 +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
......@@ -56,7 +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:
......
No preview for this file type
......@@ -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
......@@ -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
......@@ -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
......@@ -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
________________________________________________________________________
......
==============================================================================
* * * INSTALLATION instructions for PWgui as obtained * * *
* * * from the QE SVN repository * * *
* * * from the QE repository * * *
==============================================================================
This INSTALL.svn file is located in GUI/PWgui/ directory. To "install"
the PWgui do the following:
This INSTALL.repository file is located in GUI/PWgui/ directory. To
make the PWgui functional do the following:
(i) from GUI/PWgui/ directory call: make svninit
^^^^^^^^^^^^
(ii) define the PWGUI environmental variable (optional for versions >= 4.0),
Either:
* from the QE root directory call: make gui
Or:
* or from the this directory (i.e. GUI/PWgui) call: make init
(iii) add $PWGUI to your path, and
(iv) to launch the PWgui program, type: pwgui
* to run the PWgui program, type from this directory: ./pwgui
BEWARE:
......@@ -22,7 +21,5 @@ See the INSTALL file, for the software-requirements of the PWgui
source-package.
--
Anton Kokalj (tone.kokalj@ijs.si), Wed Jun 08 2011
Anton Kokalj (tone.kokalj@ijs.si), Fri Mar 01 2019
......@@ -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-*;
......
......@@ -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/
......
GUI/PWgui/images/pwgui-logo.gif

255 KB | W: | H:

GUI/PWgui/images/pwgui-logo.gif

258 KB | W: | H:

GUI/PWgui/images/pwgui-logo.gif
GUI/PWgui/images/pwgui-logo.gif
GUI/PWgui/images/pwgui-logo.gif
GUI/PWgui/images/pwgui-logo.gif
  • 2-up
  • Swipe
  • Onion skin
......@@ -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:
......
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 {}
......@@ -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>
......
......@@ -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
# ------------------------------------------------------------------------
......
......@@ -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>
......
......@@ -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" {
......
......@@ -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)
......
......@@ -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 {
......
......@@ -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'}
......
......@@ -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
}
}
......
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......@@ -5,10 +5,9 @@
# ----------------------------------------------------------------------
# Anton Kokalj
# Jozef Stefan Institute, Ljubljana, Slovenia