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Merge branch 'release-6.4' into 'master'

Release 6.4

See merge request QEF/q-e!371
  • Loading branch information
pietrodelugas committed Mar 4, 2019
2 parents 335abfa + 9d6852e commit 559c6f52de31711a5a37a344be4c377881a3f8ee
Showing with 13,156 additions and 3,849 deletions.
  1. +4 −3 CPV/Doc/INPUT_CP.html
  2. +4 −3 CPV/Doc/INPUT_CP.txt
  3. +2 −2 CPV/Doc/INPUT_CPPP.html
  4. +2 −2 CPV/Doc/INPUT_CPPP.txt
  5. +1 −1 CPV/Doc/Makefile
  6. BIN CPV/Doc/user_guide.pdf
  7. +10 −8 CPV/Doc/user_guide.tex
  8. +34 −26 Doc/Makefile
  9. +9 −12 Doc/release-notes
  10. BIN Doc/user_guide.pdf
  11. +0 −1 EPW/Makefile
  12. +0 −8 FFTXlib/Makefile
  13. +5 −0 GUI/Makefile
  14. +1 −1 GUI/PWgui/INSTALL
  15. +25 −0 GUI/PWgui/INSTALL.repository
  16. +0 −28 GUI/PWgui/INSTALL.svn
  17. +2 −1 GUI/PWgui/Makefile
  18. +1 −1 GUI/PWgui/VERSION
  19. +3 −7 GUI/PWgui/doc/pwdocs/Makefile
  20. BIN GUI/PWgui/images/pwgui-logo.gif
  21. BIN GUI/PWgui/images/pwgui-logo.xcf.bz2
  22. +2 −2 GUI/PWgui/make.usage
  23. +13 −0 GUI/PWgui/modules/dos/dos-event.tcl
  24. +52 −0 GUI/PWgui/modules/dos/dos-help.tcl
  25. +32 −15 GUI/PWgui/modules/dos/dos.tcl
  26. +27 −3 GUI/PWgui/modules/ph/ph-help.tcl
  27. +10 −1 GUI/PWgui/modules/ph/ph.tcl
  28. +8 −9 GUI/PWgui/modules/pp/pp-help.tcl
  29. +1 −3 GUI/PWgui/modules/pp/pp.tcl
  30. +1 −0 GUI/PWgui/modules/pw/commands.tcl
  31. +6 −9 GUI/PWgui/modules/pw/pw-event.tcl
  32. +218 −40 GUI/PWgui/modules/pw/pw-help.tcl
  33. +1,599 −1,552 GUI/PWgui/modules/pw/pw.tcl
  34. +1 −2 GUI/PWgui/pwgui
  35. +4 −6 GUI/PWgui/pwgui.tcl
  36. +5 −3 GUI/PWgui/src/pwscf.itcl
  37. +1 −1 GUI/QE-modes/Doc/Makefile
  38. BIN GUI/QE-modes/Doc/user_guide.pdf
  39. +1 −1 GUI/QE-modes/Doc/user_guide.tex
  40. +1 −2 GUI/QE-modes/Makefile
  41. +237 −0 GUI/QE-modes/qe-modes/cp-mode.el
  42. BIN GUI/QE-modes/qe-modes/cp-mode.elc
  43. +237 −0 GUI/QE-modes/qe-modes/ld1-mode.el
  44. BIN GUI/QE-modes/qe-modes/ld1-mode.elc
  45. +237 −0 GUI/QE-modes/qe-modes/neb-mode.el
  46. BIN GUI/QE-modes/qe-modes/neb-mode.elc
  47. +237 −0 GUI/QE-modes/qe-modes/ph-mode.el
  48. BIN GUI/QE-modes/qe-modes/ph-mode.elc
  49. +237 −0 GUI/QE-modes/qe-modes/pp-mode.el
  50. BIN GUI/QE-modes/qe-modes/pp-mode.elc
  51. +237 −0 GUI/QE-modes/qe-modes/pw-mode.el
  52. BIN GUI/QE-modes/qe-modes/pw-mode.elc
  53. +7,230 −0 GUI/QE-modes/qe-modes/qe-funcs.el
  54. BIN GUI/QE-modes/qe-modes/qe-funcs.elc
  55. +237 −0 GUI/QE-modes/qe-modes/qe-mode.el
  56. BIN GUI/QE-modes/qe-modes/qe-mode.elc
  57. +99 −0 GUI/QE-modes/qe-modes/qe-modes.el
  58. BIN GUI/QE-modes/qe-modes/qe-modes.elc
  59. +29 −29 HP/Doc/INPUT_HP.html
  60. +2 −2 HP/Doc/INPUT_HP.txt
  61. +0 −8 KS_Solvers/CG/Makefile
  62. +0 −8 KS_Solvers/Davidson/Makefile
  63. +0 −8 KS_Solvers/Davidson_RCI/Makefile
  64. +0 −8 KS_Solvers/PPCG/Makefile
  65. +22 −10 Makefile
  66. +26 −8 Modules/funct.f90
  67. +2 −2 Modules/qexsd.f90
  68. +2 −2 Modules/tsvdw.f90
  69. +1 −1 Modules/version.f90
  70. +2 −2 NEB/Doc/INPUT_NEB.html
  71. +2 −2 NEB/Doc/INPUT_NEB.txt
  72. +3 −3 NEB/Doc/Makefile
  73. +2 −2 PHonon/Doc/INPUT_DYNMAT.html
  74. +2 −2 PHonon/Doc/INPUT_DYNMAT.txt
  75. +63 −40 PHonon/Doc/INPUT_PH.html
  76. +18 −2 PHonon/Doc/INPUT_PH.txt
  77. +3 −3 PHonon/Doc/Makefile
  78. BIN PHonon/Doc/developer_man.pdf
  79. BIN PHonon/Doc/user_guide.pdf
  80. +1 −1 PHonon/Doc/user_guide.tex
  81. +3 −3 PP/Doc/Makefile
  82. BIN PP/Doc/user_guide.pdf
  83. +1 −1 PP/Doc/user_guide.tex
  84. +2 −2 PP/examples/WAN90_example/reference/diamond.lib.win
  85. +0 −84 PP/examples/WAN90_example/reference/diamond.nscf.in
  86. +227 −209 PP/examples/WAN90_example/reference/diamond.nscf.out
  87. +0 −10 PP/examples/WAN90_example/reference/diamond.pw2wan.lib.in
  88. +0 −10 PP/examples/WAN90_example/reference/diamond.pw2wan.sa.in
  89. +67 −151 PP/examples/WAN90_example/reference/diamond.pw2wan.sa.out
  90. +256 −256 PP/examples/WAN90_example/reference/diamond.sa.eig
  91. +5 −5 PP/examples/WAN90_example/reference/diamond.sa.nnkp
  92. +2 −2 PP/examples/WAN90_example/reference/diamond.sa.win
  93. +287 −225 PP/examples/WAN90_example/reference/diamond.sa.wout
  94. +0 −24 PP/examples/WAN90_example/reference/diamond.scf.in
  95. +226 −197 PP/examples/WAN90_example/reference/diamond.scf.out
  96. +31 −32 PP/src/pw2wannier90.f90
  97. +253 −235 PW/Doc/INPUT_PW.def
  98. +286 −256 PW/Doc/INPUT_PW.html
  99. +43 −30 PW/Doc/INPUT_PW.txt
  100. +3 −3 PW/Doc/Makefile
  101. +4 −8 PW/src/plugin_int_forces.f90
  102. +17 −28 PW/src/v_of_rho.f90
  103. +2 −2 PWCOND/Doc/INPUT_PWCOND.html
  104. +2 −2 PWCOND/Doc/INPUT_PWCOND.txt
  105. +1 −1 PWCOND/Doc/Makefile
  106. +4 −1 PWCOND/src/init_cond.f90
  107. +41 −41 TDDFPT/Doc/INPUT_Davidson.html
  108. +2 −2 TDDFPT/Doc/INPUT_Davidson.txt
  109. +20 −20 TDDFPT/Doc/INPUT_EELS.html
  110. +2 −2 TDDFPT/Doc/INPUT_EELS.txt
  111. +36 −36 TDDFPT/Doc/INPUT_Lanczos.html
  112. +2 −2 TDDFPT/Doc/INPUT_Lanczos.txt
  113. +22 −22 TDDFPT/Doc/INPUT_Spectrum.html
  114. +2 −2 TDDFPT/Doc/INPUT_Spectrum.txt
  115. +0 −8 UtilXlib/Makefile
  116. +0 −8 UtilXlib/tests/Makefile
  117. +2 −2 atomic/Doc/INPUT_LD1.html
  118. +2 −2 atomic/Doc/INPUT_LD1.txt
  119. +3 −3 atomic/Doc/Makefile
  120. +1 −1 dev-tools/gen-emacs-mode.tcl
  121. +31 −10 dev-tools/guihelp.xsl
  122. +1 −1 dev-tools/helpdoc.d/gui.tcl
  123. +3 −3 dev-tools/helpdoc.d/guihelp.tcl
  124. +1 −1 dev-tools/release-checklist.md
  125. +9 −9 install/configure
  126. +1 −1 install/configure.ac
@@ -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 @@ <h3>TABLE OF CONTENTS</h3>
</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 @@ <h3>Description of items:</h3>
</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 @@ <h3>TABLE OF CONTENTS</h3>
</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
@@ -1,4 +1,4 @@
VERSION = svn
VERSION = git
HELPDOC = ../../dev-tools/helpdoc -version $(VERSION)
LATEX = pdflatex
LATEX2HTML = latex2html
BIN -6 Bytes (100%) CPV/Doc/user_guide.pdf
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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 @@ \section{Compilation}

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
@@ -1,13 +1,10 @@
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:
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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

@@ -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

________________________________________________________________________

@@ -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

This file was deleted.

@@ -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-*;
@@ -1 +1 @@
svn
6.4
@@ -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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