Hello community,
here is the log from the commit of package quantum-espresso for
openSUSE:Factory checked in at 2015-03-18 13:04:30
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Comparing /work/SRC/openSUSE:Factory/quantum-espresso (Old)
and /work/SRC/openSUSE:Factory/.quantum-espresso.new (New)
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Package is "quantum-espresso"
Changes:
--------
--- /work/SRC/openSUSE:Factory/quantum-espresso/quantum-espresso.changes
2014-05-15 19:19:26.000000000 +0200
+++ /work/SRC/openSUSE:Factory/.quantum-espresso.new/quantum-espresso.changes
2015-03-18 13:04:33.000000000 +0100
@@ -1,0 +2,14 @@
+Sat Mar 14 13:32:48 UTC 2015 - p.drou...@gmail.com
+
+- Update to version 5.2.1
+ * No changelog available
+- Use download Url as source
+- Remove espresso-5.0.2-no-return-in-nonvoid-function.patch; fixed
+ on upstream release
+- Update espresso-5.0.2-implicit-pointer-decl.patch >
+ espresso-implicit-pointer-decl.patch
+- Add xspectra-5.2.1.tar.gz; needed to build package
+- TODO file doesn't exist anymore
+- Copy README into the package
+
+-------------------------------------------------------------------
Old:
----
PHonon-5.0.2.tar.gz
atomic-5.0.2.tar.gz
espresso-5.0.2-implicit-pointer-decl.patch
espresso-5.0.2-no-return-in-nonvoid-function.patch
espresso-5.0.2.tar.gz
neb-5.0.2.tar.gz
pwcond-5.0.2.tar.gz
tddfpt-5.0.2.tar.gz
New:
----
PHonon-5.1.2.tar.gz
atomic-5.1.2.tar.gz
espresso-5.1.2.tar.gz
espresso-implicit-pointer-decl.patch
neb-5.1.2.tar.gz
pwcond-5.1.2.tar.gz
tddfpt-5.1.2.tar.gz
xspectra-5.1.2.tar.gz
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Other differences:
------------------
++++++ quantum-espresso.spec ++++++
--- /var/tmp/diff_new_pack.tfHr14/_old 2015-03-18 13:04:36.000000000 +0100
+++ /var/tmp/diff_new_pack.tfHr14/_new 2015-03-18 13:04:36.000000000 +0100
@@ -1,7 +1,7 @@
#
# spec file for package quantum-espresso
#
-# Copyright (c) 2013 SUSE LINUX Products GmbH, Nuernberg, Germany.
+# Copyright (c) 2015 SUSE LINUX Products GmbH, Nuernberg, Germany.
#
# All modifications and additions to the file contributed by third parties
# remain the property of their copyright owners, unless otherwise agreed
@@ -26,22 +26,21 @@
%define _mpi %{?_openmpi:openmpi} %{?_mvapich2:mvapich2}
Name: quantum-espresso
-Version: 5.0.2
+Version: 5.1.2
Release: 0
Summary: A suite for electronic-structure calculations and materials
modeling
License: GPL-2.0
Group: Productivity/Scientific/Physics
Url: http://www.quantum-espresso.org
-Source0: espresso-%{version}.tar.gz
-Source1: neb-%{version}.tar.gz
-Source2: PHonon-%{version}.tar.gz
-Source3: pwcond-%{version}.tar.gz
-Source4: atomic-%{version}.tar.gz
-Source5: tddfpt-%{version}.tar.gz
-# PATCH-FIX-UPSTREAM espresso-5.0.2-implicit-pointer-decl.patch
-Patch0: espresso-5.0.2-implicit-pointer-decl.patch
-# PATCH-FIX-UPSTREAM espresso-5.0.2-no-return-in-nonvoid-function.patch
-Patch1: espresso-5.0.2-no-return-in-nonvoid-function.patch
+Source0:
http://qe-forge.org/gf/download/frsrelease/185/753/espresso-%{version}.tar.gz
+Source1:
http://qe-forge.org/gf/download/frsrelease/185/760/neb-%{version}.tar.gz
+Source2:
http://qe-forge.org/gf/download/frsrelease/185/755/PHonon-%{version}.tar.gz
+Source3:
http://qe-forge.org/gf/download/frsrelease/185/756/pwcond-%{version}.tar.gz
+Source4:
http://qe-forge.org/gf/download/frsrelease/185/752/atomic-%{version}.tar.gz
+Source5:
http://qe-forge.org/gf/download/frsrelease/185/758/tddfpt-%{version}.tar.gz
+Source6:
http://qe-forge.org/gf/download/frsrelease/185/757/xspectra-%{version}.tar.gz
+# PATCH-FIX-UPSTREAM espresso-implicit-pointer-decl.patch
+Patch0: espresso-implicit-pointer-decl.patch
BuildRequires: fdupes
BuildRequires: fftw3-devel
BuildRequires: gcc-fortran
@@ -96,9 +95,8 @@
%prep
%setup -q -n espresso-%{version}
-%setup -q -n espresso-%{version} -a1 -a2 -a3 -a5 -a4
+%setup -q -n espresso-%{version} -a1 -a2 -a3 -a5 -a4 -a6
%patch0 -p1
-%patch1 -p1
echo "prepare parallel builds: %_mpi"
set -- *
@@ -145,18 +143,18 @@
%files
%defattr(-,root,root)
-%doc License TODO
+%doc License README
%{_bindir}/*.x
%files openmpi
%defattr(-,root,root)
-%doc License TODO
+%doc License README
%{_libdir}/mpi/gcc/openmpi/bin/*.x
%if 0%{?sles_version}
%files mvapich2
%defattr(-,root,root)
-%doc License TODO
+%doc License README
%{_libdir}/mpi/gcc/mvapich2/bin/*.x
%endif
++++++ PHonon-5.0.2.tar.gz -> PHonon-5.1.2.tar.gz ++++++
++++ 229892 lines of diff (skipped)
++++++ atomic-5.0.2.tar.gz -> atomic-5.1.2.tar.gz ++++++
++++ 6118 lines of diff (skipped)
++++++ espresso-5.0.2.tar.gz -> espresso-5.1.2.tar.gz ++++++
/work/SRC/openSUSE:Factory/quantum-espresso/espresso-5.0.2.tar.gz
/work/SRC/openSUSE:Factory/.quantum-espresso.new/espresso-5.1.2.tar.gz differ:
char 5, line 1
++++++ espresso-implicit-pointer-decl.patch ++++++
diff -aruN espresso.orig/clib/c_mkdir.c espresso/clib/c_mkdir.c
--- espresso.orig/clib/c_mkdir.c 2012-11-21 13:39:55.000000000 +0100
+++ espresso/clib/c_mkdir.c 2013-05-24 19:55:57.394175986 +0200
@@ -11,6 +11,7 @@
#include <string.h>
#include <sys/stat.h>
#include <sys/types.h>
+#include <sys/socket.h>
#include <errno.h>
#include <time.h>
#include "c_defs.h"
++++++ neb-5.0.2.tar.gz -> neb-5.1.2.tar.gz ++++++
++++ 4569 lines of diff (skipped)
++++++ pwcond-5.0.2.tar.gz -> pwcond-5.1.2.tar.gz ++++++
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/PWCOND/Doc/INPUT_PWCOND.html
new/PWCOND/Doc/INPUT_PWCOND.html
--- old/PWCOND/Doc/INPUT_PWCOND.html 2012-11-21 13:55:04.000000000 +0100
+++ new/PWCOND/Doc/INPUT_PWCOND.html 2015-03-08 15:18:06.000000000 +0100
@@ -13,17 +13,17 @@
<blockquote>
<h3>TABLE OF CONTENTS</h3>
<blockquote>
-<p><a href="#id303959">INTRODUCTION</a></p>
-<p><a href="#id303966">&INPUTCOND</a><blockquote>
-<a href="#id303970">outdir</a> | <a href="#id304152">prefixt</a> | <a
href="#id304164">prefixl</a> | <a href="#id304175">prefixs</a> | <a
href="#id304187">prefixr</a> | <a href="#id304198">tran_prefix</a> | <a
href="#id304218">max_seconds</a> | <a href="#id304237">recover</a> | <a
href="#id304257">band_file</a> | <a href="#id304269">tran_file</a> | <a
href="#id304280">save_file</a> | <a href="#id304292">fil_loc</a> | <a
href="#id304304">lwrite_cond</a> | <a href="#id304316">loop_ek</a> | <a
href="#id304327">lread_cond</a> | <a href="#id304339">lwrite_loc</a> | <a
href="#id304350">lread_loc</a> | <a href="#id304362">ikind</a> | <a
href="#id304375">iofspin</a> | <a href="#id304387">tk_plot</a> | <a
href="#id304399">llocal</a> | <a href="#id304411">bdl</a> | <a
href="#id304422">bds</a> | <a href="#id304434">bdr</a> | <a
href="#id304446">nz1</a> | <a href="#id304457">energy0</a> | <a
href="#id304469">denergy</a> | <a href="#id304480">nenergy</a> | <a
href="#id304492">start_e</a> | <a href="#id304513">last_e</a> | <a
href="#id304534">start_k</a> | <a href="#id304569">last_k</a> | <a
href="#id304588">ecut2d</a> | <a href="#id304599">ewind</a> | <a
href="#id304611">epsproj</a> | <a href="#id304623">orbj_in</a> | <a
href="#id304634">orbj_fin</a>
+<p><a href="#idm1680">INTRODUCTION</a></p>
+<p><a href="#idm816">&INPUTCOND</a><blockquote>
+<a href="#idm288">outdir</a> | <a href="#idp21472">prefixt</a> | <a
href="#idp22912">prefixl</a> | <a href="#idp24224">prefixs</a> | <a
href="#idp25616">prefixr</a> | <a href="#idp27008">tran_prefix</a> | <a
href="#idp29344">max_seconds</a> | <a href="#idp31664">recover</a> | <a
href="#idp34080">band_file</a> | <a href="#idp35456">tran_file</a> | <a
href="#idp36832">save_file</a> | <a href="#idp38272">fil_loc</a> | <a
href="#idp39680">lwrite_cond</a> | <a href="#idp41072">loop_ek</a> | <a
href="#idp42464">lread_cond</a> | <a href="#idp43856">lwrite_loc</a> | <a
href="#idp45248">lread_loc</a> | <a href="#idp46640">ikind</a> | <a
href="#idp48240">iofspin</a> | <a href="#idp49632">tk_plot</a> | <a
href="#idp51136">llocal</a> | <a href="#idp52528">bdl</a> | <a
href="#idp53904">bds</a> | <a href="#idp55312">bdr</a> | <a
href="#idp56720">nz1</a> | <a href="#idp58080">energy0</a> | <a
href="#idp59440">denergy</a> | <a href="#idp60848">nenergy</a> | <a
href="#idp62304">start_e</a> | <a href="#idp64784">last_e</a> | <a
href="#idp67296">start_k</a> | <a href="#idp71472">last_k</a> | <a
href="#idp73792">ecut2d</a> | <a href="#idp75136">ewind</a> | <a
href="#idp76544">epsproj</a> | <a href="#idp77920">orbj_in</a> | <a
href="#idp79312">orbj_fin</a>
</blockquote></p>
-<p><a href="#id304648">K_and_Energy_Points</a><blockquote>
-<a href="#id304659">nkpts</a> | <a href="#id304688">kx</a> | <a
href="#id304694">ky</a> | <a href="#id304699">weight</a> | <a
href="#id304714">nenergy</a>
+<p><a href="#idp80928">K_and_Energy_Points</a><blockquote>
+<a href="#idp82304">nkpts</a> | <a href="#idp85824">kx</a> | <a
href="#idp86448">ky</a> | <a href="#idp87120">weight</a> | <a
href="#idp88864">nenergy</a>
</blockquote></p>
</blockquote>
</blockquote>
<blockquote>
-<a name="id303959"><h3>INTRODUCTION</h3></a><blockquote><pre>
+<a name="idm1680"><h3>INTRODUCTION</h3></a><blockquote><pre>
This program computes the transmittance of a system and/or its
complex band structure.
It is controlled through the following variables
@@ -37,10 +37,10 @@
/
</pre></blockquote>
</blockquote>
- <a name="id303966"><table border="0" width="100%" style="margin-bottom: 20;
">
+ <a name="idm816"><table border="0" width="100%" style="margin-bottom: 20; ">
<tr><th bgcolor="#ddcba6"><h2 style="margin: 10 10 10 15; text-align: left;">
Namelist: INPUTCOND</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: 700; "><tbody><tr><td>
- <a name="id303970"><a name="outdir"><table width="100%"
style="border-color: #b5b500; border-style: solid; border-width: 2;
margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
+ <a name="idm288"><a name="outdir"><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>
@@ -50,7 +50,7 @@
</pre></blockquote></td></tr>
</table>
<div align="right">[<a href="#__top__">Back to Top</a>]</div></a></a>
- <a name="id304152"><a name="prefixt"><table width="100%"
style="border-color: #b5b500; border-style: solid; border-width: 2;
margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
+ <a name="idp21472"><a name="prefixt"><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; ">prefixt</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3;
padding: 2 2 2 5; ">CHARACTER</td>
@@ -61,7 +61,7 @@
</pre></blockquote></td></tr>
</table>
<div align="right">[<a href="#__top__">Back to Top</a>]</div></a></a>
- <a name="id304164"><a name="prefixl"><table width="100%"
style="border-color: #b5b500; border-style: solid; border-width: 2;
margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
+ <a name="idp22912"><a name="prefixl"><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; ">prefixl</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3;
padding: 2 2 2 5; ">CHARACTER</td>
@@ -71,7 +71,7 @@
</pre></blockquote></td></tr>
</table>
<div align="right">[<a href="#__top__">Back to Top</a>]</div></a></a>
- <a name="id304175"><a name="prefixs"><table width="100%"
style="border-color: #b5b500; border-style: solid; border-width: 2;
margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
+ <a name="idp24224"><a name="prefixs"><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; ">prefixs</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3;
padding: 2 2 2 5; ">CHARACTER</td>
@@ -81,7 +81,7 @@
</pre></blockquote></td></tr>
</table>
<div align="right">[<a href="#__top__">Back to Top</a>]</div></a></a>
- <a name="id304187"><a name="prefixr"><table width="100%"
style="border-color: #b5b500; border-style: solid; border-width: 2;
margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
+ <a name="idp25616"><a name="prefixr"><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; ">prefixr</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3;
padding: 2 2 2 5; ">CHARACTER</td>
@@ -91,7 +91,7 @@
</pre></blockquote></td></tr>
</table>
<div align="right">[<a href="#__top__">Back to Top</a>]</div></a></a>
- <a name="id304198"><a name="tran_prefix"><table width="100%"
style="border-color: #b5b500; border-style: solid; border-width: 2;
margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
+ <a name="idp27008"><a name="tran_prefix"><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; ">tran_prefix</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3;
padding: 2 2 2 5; ">CHARACTER</td>
@@ -113,7 +113,7 @@
</pre></blockquote></td></tr>
</table>
<div align="right">[<a href="#__top__">Back to Top</a>]</div></a></a>
- <a name="id304218"><a name="max_seconds"><table width="100%"
style="border-color: #b5b500; border-style: solid; border-width: 2;
margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
+ <a name="idp29344"><a name="max_seconds"><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>
@@ -134,7 +134,7 @@
</pre></blockquote></td></tr>
</table>
<div align="right">[<a href="#__top__">Back to Top</a>]</div></a></a>
- <a name="id304237"><a name="recover"><table width="100%"
style="border-color: #b5b500; border-style: solid; border-width: 2;
margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
+ <a name="idp31664"><a name="recover"><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; ">recover</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3;
padding: 2 2 2 5; ">LOGICAL</td>
@@ -157,7 +157,7 @@
</pre></blockquote></td></tr>
</table>
<div align="right">[<a href="#__top__">Back to Top</a>]</div></a></a>
- <a name="id304257"><a name="band_file"><table width="100%"
style="border-color: #b5b500; border-style: solid; border-width: 2;
margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
+ <a name="idp34080"><a name="band_file"><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; ">band_file</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3;
padding: 2 2 2 5; ">CHARACTER</td>
@@ -167,7 +167,7 @@
</pre></blockquote></td></tr>
</table>
<div align="right">[<a href="#__top__">Back to Top</a>]</div></a></a>
- <a name="id304269"><a name="tran_file"><table width="100%"
style="border-color: #b5b500; border-style: solid; border-width: 2;
margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
+ <a name="idp35456"><a name="tran_file"><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; ">tran_file</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3;
padding: 2 2 2 5; ">CHARACTER</td>
@@ -177,7 +177,7 @@
</pre></blockquote></td></tr>
</table>
<div align="right">[<a href="#__top__">Back to Top</a>]</div></a></a>
- <a name="id304280"><a name="save_file"><table width="100%"
style="border-color: #b5b500; border-style: solid; border-width: 2;
margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
+ <a name="idp36832"><a name="save_file"><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; ">save_file</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3;
padding: 2 2 2 5; ">CHARACTER</td>
@@ -188,7 +188,7 @@
</pre></blockquote></td></tr>
</table>
<div align="right">[<a href="#__top__">Back to Top</a>]</div></a></a>
- <a name="id304292"><a name="fil_loc"><table width="100%"
style="border-color: #b5b500; border-style: solid; border-width: 2;
margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
+ <a name="idp38272"><a name="fil_loc"><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; ">fil_loc</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3;
padding: 2 2 2 5; ">CHARACTER</td>
@@ -199,7 +199,7 @@
</pre></blockquote></td></tr>
</table>
<div align="right">[<a href="#__top__">Back to Top</a>]</div></a></a>
- <a name="id304304"><a name="lwrite_cond"><table width="100%"
style="border-color: #b5b500; border-style: solid; border-width: 2;
margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
+ <a name="idp39680"><a name="lwrite_cond"><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; ">lwrite_cond</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3;
padding: 2 2 2 5; ">LOGICAL</td>
@@ -209,7 +209,7 @@
</pre></blockquote></td></tr>
</table>
<div align="right">[<a href="#__top__">Back to Top</a>]</div></a></a>
- <a name="id304316"><a name="loop_ek"><table width="100%"
style="border-color: #b5b500; border-style: solid; border-width: 2;
margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
+ <a name="idp41072"><a name="loop_ek"><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; ">loop_ek</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3;
padding: 2 2 2 5; ">LOGICAL</td>
@@ -219,7 +219,7 @@
</pre></blockquote></td></tr>
</table>
<div align="right">[<a href="#__top__">Back to Top</a>]</div></a></a>
- <a name="id304327"><a name="lread_cond"><table width="100%"
style="border-color: #b5b500; border-style: solid; border-width: 2;
margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
+ <a name="idp42464"><a name="lread_cond"><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; ">lread_cond</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3;
padding: 2 2 2 5; ">LOGICAL</td>
@@ -229,7 +229,7 @@
</pre></blockquote></td></tr>
</table>
<div align="right">[<a href="#__top__">Back to Top</a>]</div></a></a>
- <a name="id304339"><a name="lwrite_loc"><table width="100%"
style="border-color: #b5b500; border-style: solid; border-width: 2;
margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
+ <a name="idp43856"><a name="lwrite_loc"><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; ">lwrite_loc</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3;
padding: 2 2 2 5; ">LOGICAL</td>
@@ -239,7 +239,7 @@
</pre></blockquote></td></tr>
</table>
<div align="right">[<a href="#__top__">Back to Top</a>]</div></a></a>
- <a name="id304350"><a name="lread_loc"><table width="100%"
style="border-color: #b5b500; border-style: solid; border-width: 2;
margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
+ <a name="idp45248"><a name="lread_loc"><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; ">lread_loc</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3;
padding: 2 2 2 5; ">LOGICAL</td>
@@ -249,7 +249,7 @@
</pre></blockquote></td></tr>
</table>
<div align="right">[<a href="#__top__">Back to Top</a>]</div></a></a>
- <a name="id304362"><a name="ikind"><table width="100%"
style="border-color: #b5b500; border-style: solid; border-width: 2;
margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
+ <a name="idp46640"><a name="ikind"><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; ">ikind</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3;
padding: 2 2 2 5; ">INTEGER</td>
@@ -267,7 +267,7 @@
</pre></blockquote></td></tr>
</table>
<div align="right">[<a href="#__top__">Back to Top</a>]</div></a></a>
- <a name="id304375"><a name="iofspin"><table width="100%"
style="border-color: #b5b500; border-style: solid; border-width: 2;
margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
+ <a name="idp48240"><a name="iofspin"><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; ">iofspin</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3;
padding: 2 2 2 5; ">INTEGER</td>
@@ -277,7 +277,7 @@
</pre></blockquote></td></tr>
</table>
<div align="right">[<a href="#__top__">Back to Top</a>]</div></a></a>
- <a name="id304387"><a name="tk_plot"><table width="100%"
style="border-color: #b5b500; border-style: solid; border-width: 2;
margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
+ <a name="idp49632"><a name="tk_plot"><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; ">tk_plot</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3;
padding: 2 2 2 5; ">INTEGER</td>
@@ -287,7 +287,7 @@
</pre></blockquote></td></tr>
</table>
<div align="right">[<a href="#__top__">Back to Top</a>]</div></a></a>
- <a name="id304399"><a name="llocal"><table width="100%"
style="border-color: #b5b500; border-style: solid; border-width: 2;
margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
+ <a name="idp51136"><a name="llocal"><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; ">llocal</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3;
padding: 2 2 2 5; ">LOGICAL</td>
@@ -297,7 +297,7 @@
</pre></blockquote></td></tr>
</table>
<div align="right">[<a href="#__top__">Back to Top</a>]</div></a></a>
- <a name="id304411"><a name="bdl"><table width="100%"
style="border-color: #b5b500; border-style: solid; border-width: 2;
margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
+ <a name="idp52528"><a name="bdl"><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; ">bdl</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3;
padding: 2 2 2 5; ">REAL</td>
@@ -307,7 +307,7 @@
</pre></blockquote></td></tr>
</table>
<div align="right">[<a href="#__top__">Back to Top</a>]</div></a></a>
- <a name="id304422"><a name="bds"><table width="100%"
style="border-color: #b5b500; border-style: solid; border-width: 2;
margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
+ <a name="idp53904"><a name="bds"><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; ">bds</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3;
padding: 2 2 2 5; ">REAL</td>
@@ -318,7 +318,7 @@
</pre></blockquote></td></tr>
</table>
<div align="right">[<a href="#__top__">Back to Top</a>]</div></a></a>
- <a name="id304434"><a name="bdr"><table width="100%"
style="border-color: #b5b500; border-style: solid; border-width: 2;
margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
+ <a name="idp55312"><a name="bdr"><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; ">bdr</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3;
padding: 2 2 2 5; ">REAL</td>
@@ -329,7 +329,7 @@
</pre></blockquote></td></tr>
</table>
<div align="right">[<a href="#__top__">Back to Top</a>]</div></a></a>
- <a name="id304446"><a name="nz1"><table width="100%"
style="border-color: #b5b500; border-style: solid; border-width: 2;
margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
+ <a name="idp56720"><a name="nz1"><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; ">nz1</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3;
padding: 2 2 2 5; ">INTEGER</td>
@@ -339,7 +339,7 @@
</pre></blockquote></td></tr>
</table>
<div align="right">[<a href="#__top__">Back to Top</a>]</div></a></a>
- <a name="id304457"><a name="energy0"><table width="100%"
style="border-color: #b5b500; border-style: solid; border-width: 2;
margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
+ <a name="idp58080"><a name="energy0"><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; ">energy0</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3;
padding: 2 2 2 5; ">REAL</td>
@@ -349,7 +349,7 @@
</pre></blockquote></td></tr>
</table>
<div align="right">[<a href="#__top__">Back to Top</a>]</div></a></a>
- <a name="id304469"><a name="denergy"><table width="100%"
style="border-color: #b5b500; border-style: solid; border-width: 2;
margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
+ <a name="idp59440"><a name="denergy"><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; ">denergy</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3;
padding: 2 2 2 5; ">REAL</td>
@@ -359,7 +359,7 @@
</pre></blockquote></td></tr>
</table>
<div align="right">[<a href="#__top__">Back to Top</a>]</div></a></a>
- <a name="id304480"><a name="nenergy"><table width="100%"
style="border-color: #b5b500; border-style: solid; border-width: 2;
margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
+ <a name="idp60848"><a name="nenergy"><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; ">nenergy</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3;
padding: 2 2 2 5; ">INTEGER</td>
@@ -372,7 +372,7 @@
</pre></blockquote></td></tr>
</table>
<div align="right">[<a href="#__top__">Back to Top</a>]</div></a></a>
- <a name="id304492"><a name="start_e"><table width="100%"
style="border-color: #b5b500; border-style: solid; border-width: 2;
margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
+ <a name="idp62304"><a name="start_e"><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_e</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3;
padding: 2 2 2 5; ">INTEGER</td>
@@ -395,7 +395,7 @@
</pre></blockquote></td></tr>
</table>
<div align="right">[<a href="#__top__">Back to Top</a>]</div></a></a>
- <a name="id304513"><a name="last_e"><table width="100%"
style="border-color: #b5b500; border-style: solid; border-width: 2;
margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
+ <a name="idp64784"><a name="last_e"><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_e</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3;
padding: 2 2 2 5; ">INTEGER</td>
@@ -416,7 +416,7 @@
</pre></blockquote></td></tr>
</table>
<div align="right">[<a href="#__top__">Back to Top</a>]</div></a></a>
- <a name="id304534"><a name="start_k"><table width="100%"
style="border-color: #b5b500; border-style: solid; border-width: 2;
margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
+ <a name="idp67296"><a name="start_k"><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_k</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3;
padding: 2 2 2 5; ">INTEGER</td>
@@ -448,7 +448,7 @@
</pre></blockquote></td></tr>
</table>
<div align="right">[<a href="#__top__">Back to Top</a>]</div></a></a>
- <a name="id304569"><a name="last_k"><table width="100%"
style="border-color: #b5b500; border-style: solid; border-width: 2;
margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
+ <a name="idp71472"><a name="last_k"><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_k</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3;
padding: 2 2 2 5; ">INTEGER</td>
@@ -469,7 +469,7 @@
</pre></blockquote></td></tr>
</table>
<div align="right">[<a href="#__top__">Back to Top</a>]</div></a></a>
- <a name="id304588"><a name="ecut2d"><table width="100%"
style="border-color: #b5b500; border-style: solid; border-width: 2;
margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
+ <a name="idp73792"><a name="ecut2d"><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; ">ecut2d</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3;
padding: 2 2 2 5; ">REAL</td>
@@ -479,7 +479,7 @@
</pre></blockquote></td></tr>
</table>
<div align="right">[<a href="#__top__">Back to Top</a>]</div></a></a>
- <a name="id304599"><a name="ewind"><table width="100%"
style="border-color: #b5b500; border-style: solid; border-width: 2;
margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
+ <a name="idp75136"><a name="ewind"><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; ">ewind</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3;
padding: 2 2 2 5; ">REAL</td>
@@ -489,7 +489,7 @@
</pre></blockquote></td></tr>
</table>
<div align="right">[<a href="#__top__">Back to Top</a>]</div></a></a>
- <a name="id304611"><a name="epsproj"><table width="100%"
style="border-color: #b5b500; border-style: solid; border-width: 2;
margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
+ <a name="idp76544"><a name="epsproj"><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; ">epsproj</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3;
padding: 2 2 2 5; ">REAL</td>
@@ -499,7 +499,7 @@
</pre></blockquote></td></tr>
</table>
<div align="right">[<a href="#__top__">Back to Top</a>]</div></a></a>
- <a name="id304623"><a name="orbj_in"><table width="100%"
style="border-color: #b5b500; border-style: solid; border-width: 2;
margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
+ <a name="idp77920"><a name="orbj_in"><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; ">orbj_in</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3;
padding: 2 2 2 5; ">REAL</td>
@@ -509,7 +509,7 @@
</pre></blockquote></td></tr>
</table>
<div align="right">[<a href="#__top__">Back to Top</a>]</div></a></a>
- <a name="id304634"><a name="orbj_fin"><table width="100%"
style="border-color: #b5b500; border-style: solid; border-width: 2;
margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
+ <a name="idp79312"><a name="orbj_fin"><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; ">orbj_fin</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3;
padding: 2 2 2 5; ">REAL</td>
@@ -521,38 +521,38 @@
<div align="right">[<a href="#__top__">Back to Top</a>]</div></a></a>
</td></tr></tbody></table></td></tr>
</table></a>
- <a name="id304648"><table border="0" width="100%" style="margin-bottom: 20;
">
+ <a name="idp80928"><table border="0" width="100%" style="margin-bottom: 20;
">
<tr><th bgcolor="#ddcba6"><h2 style="margin: 10 10 10 15; text-align: left;">
Card: K_and_Energy_Points </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: 700; "><tbody>
<tr><td>
<h3>Syntax:</h3>
<blockquote>
-<i><a href="#id304659">nkpts</a></i> <br><a name="id304672"><table>
+<i><a href="#idp82304">nkpts</a></i> <br><a name="idp83904"><table>
<tr>
-<td style="white-space:nowrap"> <i><a href="#id304688">kx(1)</a></i> </td>
-<td style="white-space:nowrap"> <i><a href="#id304694">ky(1)</a></i> </td>
-<td style="white-space:nowrap"> <i><a href="#id304699">weight(1)</a></i> </td>
+<td style="white-space:nowrap"> <i><a href="#idp85824">kx(1)</a></i> </td>
+<td style="white-space:nowrap"> <i><a href="#idp86448">ky(1)</a></i> </td>
+<td style="white-space:nowrap"> <i><a href="#idp87120">weight(1)</a></i> </td>
</tr>
<tr>
-<td style="white-space:nowrap"> <i><a href="#id304688">kx(2)</a></i> </td>
-<td style="white-space:nowrap"> <i><a href="#id304694">ky(2)</a></i> </td>
-<td style="white-space:nowrap"> <i><a href="#id304699">weight(2)</a></i> </td>
+<td style="white-space:nowrap"> <i><a href="#idp85824">kx(2)</a></i> </td>
+<td style="white-space:nowrap"> <i><a href="#idp86448">ky(2)</a></i> </td>
+<td style="white-space:nowrap"> <i><a href="#idp87120">weight(2)</a></i> </td>
</tr>
<tr><td colspan="2"> . . .</td></tr>
<tr>
-<td style="white-space:nowrap"> <i><a href="#id304688">kx(nkpts)</a></i> </td>
-<td style="white-space:nowrap"> <i><a href="#id304694">ky(nkpts)</a></i> </td>
-<td style="white-space:nowrap"> <i><a href="#id304699">weight(nkpts)</a></i>
</td>
+<td style="white-space:nowrap"> <i><a href="#idp85824">kx(nkpts)</a></i> </td>
+<td style="white-space:nowrap"> <i><a href="#idp86448">ky(nkpts)</a></i> </td>
+<td style="white-space:nowrap"> <i><a href="#idp87120">weight(nkpts)</a></i>
</td>
</tr>
-</table></a><i><a href="#id304714">nenergy</a></i> <br>
+</table></a><i><a href="#idp88864">nenergy</a></i> <br>
</blockquote>
</td></tr>
<tr><td>
<h3>Description of items:</h3>
<blockquote>
<pre></pre>
-<a name="id304659"><a name="nkpts"><table width="100%" style="border-color:
#b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout:
auto; background-color: #FFFFFF;">
+<a name="idp82304"><a name="nkpts"><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; ">nkpts</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3;
padding: 2 2 2 5; ">INTEGER</td>
@@ -564,7 +564,7 @@
<div align="right">[<a href="#__top__">Back to Top</a>]</div></a></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%" align="left" valign="top" style="background: #ffff99; padding:
2 2 2 10; ">
-<a name="kx"><a name="id304688">kx</a></a>, <a name="ky"><a
name="id304694">ky</a></a>, <a name="weight"><a name="id304699">weight</a></a>
+<a name="kx"><a name="idp85824">kx</a></a>, <a name="ky"><a
name="idp86448">ky</a></a>, <a name="weight"><a name="idp87120">weight</a></a>
</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3;
padding: 2 2 2 5; ">REAL</td>
</tr>
@@ -573,7 +573,7 @@
</pre></blockquote></td></tr>
</table>
<div align="right">[<a href="#__top__">Back to Top</a>]</div>
-<a name="id304714"><a name="nenergy"><table width="100%" style="border-color:
#b5b500; border-style: solid; border-width: 2; margin-bottom: 10;
table-layout: auto; background-color: #FFFFFF;">
+<a name="idp88864"><a name="nenergy"><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; ">nenergy</th>
<td style="text-align: left; vertical-align: top; background: #ffffc3;
padding: 2 2 2 5; ">INTEGER</td>
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/PWCOND/Makefile new/PWCOND/Makefile
--- old/PWCOND/Makefile 2012-11-21 13:39:53.000000000 +0100
+++ new/PWCOND/Makefile 2015-03-08 15:16:08.000000000 +0100
@@ -4,29 +4,19 @@
default: all
all:
- if test -d src ; then \
- ( cd src ; if test "$(MAKE)" = "" ; then make $(MFLAGS) $@; \
- else $(MAKE) $(MFLAGS) $@ ; fi ) ; fi ; \
-
-clean : clean_examples
- if test -d src ; then \
- ( cd src ; if test "$(MAKE)" = "" ; then make clean ; \
- else $(MAKE) clean ; fi ) ; fi ;\
-
-clean_examples :
- if test -d examples ; then \
- ( cd examples ; ./clean_all) ; fi
+ ( cd src ; $(MAKE) all || exit 1 )
doc:
- if test -d Doc ; then \
- (cd Doc ; if test "$(MAKE)" = "" ; then make $(MFLAGS) all ; \
- else $(MAKE) $(MFLAGS) all ; fi ) ; fi
-doc_clean:
- if test -d Doc ; then \
- (cd Doc ; if test "$(MAKE)" = "" ; then make $(MFLAGS) clean ; \
- else $(MAKE) $(MFLAGS) clean ; fi ) ; fi
+ ( cd Doc ; $(MAKE) all || exit 1 )
-distclean: clean doc_clean
+doc_clean:
+ ( cd Doc ; $(MAKE) clean )
+clean : examples_clean
+ ( cd src ; $(MAKE) clean )
+examples_clean:
+ if test -d examples ; then \
+ ( cd examples ; ./clean_all ) ; fi
+distclean: clean doc_clean
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/PWCOND/examples/example01/run_example
new/PWCOND/examples/example01/run_example
--- old/PWCOND/examples/example01/run_example 2012-11-21 13:39:53.000000000
+0100
+++ new/PWCOND/examples/example01/run_example 2015-03-08 15:16:08.000000000
+0100
@@ -85,7 +85,7 @@
# clean TMP_DIR
$ECHO " cleaning $TMP_DIR...\c"
-rm -rf $TMP_DIR/*
+rm -rf $TMP_DIR/pwscf*
$ECHO " done"
# self-consistent calculation for Al bulk along the 001 direction
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/PWCOND/examples/example02/run_example
new/PWCOND/examples/example02/run_example
--- old/PWCOND/examples/example02/run_example 2012-11-21 13:39:53.000000000
+0100
+++ new/PWCOND/examples/example02/run_example 2015-03-08 15:16:08.000000000
+0100
@@ -82,7 +82,7 @@
# clean TMP_DIR
$ECHO " cleaning $TMP_DIR...\c"
-rm -rf $TMP_DIR/*
+rm -rf $TMP_DIR/pwscf*
$ECHO " done"
# a self-consistent calculation of Pt in a tetragonal cell
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/PWCOND/examples/example03/README
new/PWCOND/examples/example03/README
--- old/PWCOND/examples/example03/README 2012-11-21 13:39:53.000000000
+0100
+++ new/PWCOND/examples/example03/README 2015-03-08 15:16:08.000000000
+0100
@@ -1,9 +1,9 @@
This example shows how to use pw.x and pwcond.x to compute the complex band
-structure (CBS) and transmittace within DFT+U for an Au monatomic chain with
+structure (CBS) and transmittance within DFT+U for an Au monatomic chain with
a CO impurity. The Hubbard potential is included in the coefficients of the
non-local part of the pseudopotential (PP), as described in:
-http://www.sissa.it/cm/thesis/2010/SclauzeroG_PhDthesis.pdf
+G. Sclauzero, A. Dal Corso, Phys. Rev. B 87, 085108 (2013)
The plain LDA result is compared with the LDA+U result (using U=3 eV),
therefore the following calculations are performed first without, and
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/PWCOND/examples/example03/run_example
new/PWCOND/examples/example03/run_example
--- old/PWCOND/examples/example03/run_example 2012-11-21 13:39:53.000000000
+0100
+++ new/PWCOND/examples/example03/run_example 2015-03-08 15:16:08.000000000
+0100
@@ -85,11 +85,11 @@
# clean TMP_DIR
$ECHO " cleaning $TMP_DIR...\c"
-rm -rf $TMP_DIR/*
+rm -rf $TMP_DIR/pwscf*
$ECHO " done"
-# self-consistent calculation for Au monatomic wire (plain LDA)
+# self-consistent calculation for Au monatomic wire (LDA)
cat > Auwire.scf.in << EOF
&control
calculation = 'scf',
@@ -127,7 +127,7 @@
check_failure $?
$ECHO " done"
-# complex bands of the Au monatomic wire (plain LDA)
+# complex bands of the Au monatomic wire (LDA)
cat > Auwire.cond.in << EOF
&inputcond
outdir='$TMP_DIR/'
@@ -192,7 +192,6 @@
check_failure $?
$ECHO " done"
-
# complex bands of the Au monatomic wire (LDA+U)
cat > AuwireU.cond.in << EOF
&inputcond
@@ -508,18 +507,18 @@
## extract the number of channels
! echo "# channels" > nch.tmp
-! grep Nchannels COatAuwire.cond.out | cut -d\= -f2 >> nch.tmp
+! grep Nchannels COatAuwire.cond.out | cut -d= -f2 >> nch.tmp
! echo "# channels" > nchU.tmp
-! grep Nchannels COatAuwireU.cond.out | cut -d\= -f2 >> nchU.tmp
+! grep Nchannels COatAuwireU.cond.out | cut -d= -f2 >> nchU.tmp
#2. compare the ballistic transmission for CO@Au chain
set xlabel 'E - E_F (eV)'
set ylabel 'Transmittance'
set arrow from 0,graph 0 to 0,graph 1 as 1
set xrange [-1.0:1.0]
-plot 'trans.AuwireCO' u 1:(0.5*\$2) w lp ls 11 title 'T(U=0)', \\
+plot 'trans.AuwireCO' u 1:2 w lp ls 11 title 'T(U=0)', \\
'< paste trans.AuwireCO nch.tmp' u 1:3 w lp ls 12 title 'N(U=0)', \\
- 'transU.AuwireCO' u 1:(0.5*\$2) w lp ls 21 title 'T(U=3)',\\
+ 'transU.AuwireCO' u 1:2 w lp ls 21 title 'T(U=3)',\\
'< paste transU.AuwireCO nchU.tmp' u 1:3 w lp ls 22 title 'N(U=3)'
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/PWCOND/src/Makefile new/PWCOND/src/Makefile
--- old/PWCOND/src/Makefile 2012-11-21 13:39:53.000000000 +0100
+++ new/PWCOND/src/Makefile 2015-03-08 15:16:08.000000000 +0100
@@ -2,9 +2,10 @@
include ../../make.sys
-# location of needed modules
+# location of needed modules and included files (if any)
MODFLAGS= $(MOD_FLAG)../../iotk/src $(MOD_FLAG)../../Modules \
$(MOD_FLAG)../../PW/src $(MOD_FLAG).
+IFLAGS=
PPOBJS = \
../../PP/src/xsf.o
@@ -35,6 +36,7 @@
local.o \
local_set.o \
openfil_cond.o \
+plus_u_setup.o \
poten.o \
print_clock_pwcond.o \
realus_scatt.o \
@@ -61,9 +63,10 @@
$(PWOBJS) $(QEMODS) $(LIBOBJS) $(LIBS)
- ( cd ../../bin ; ln -fs ../PWCOND/src/pwcond.x . )
-tldeps:
- test -n "$(TLDEPS)" && ( cd ../.. ; $(MAKE) $(MFLAGS) $(TLDEPS) || exit
1) || :
-
+tldeps :
+ if test -n "$(TLDEPS)" ; then \
+ ( cd ../.. ; $(MAKE) $(TLDEPS) || exit 1 ) ; fi
+
clean :
- /bin/rm -f *.x *.o *~ *.F90 *.d *.mod *.i *.a *.L
- /bin/rm -f ../../bin/pwcond.x
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/PWCOND/src/cond_restart.f90
new/PWCOND/src/cond_restart.f90
--- old/PWCOND/src/cond_restart.f90 2012-11-21 13:39:53.000000000 +0100
+++ new/PWCOND/src/cond_restart.f90 2015-03-08 15:16:08.000000000 +0100
@@ -16,7 +16,8 @@
USE iotk_module
!
USE kinds, ONLY : DP
- USE xml_io_base, ONLY : create_directory, write_header, attr
+ USE qexml_module, ONLY : qexml_write_header
+ USE xml_io_base, ONLY : create_directory, attr
USE io_files, ONLY : tmp_dir, xmlpun, iunpun, qexml_version, &
qexml_version_init
USE io_global, ONLY : ionode, ionode_id
@@ -103,7 +104,7 @@
! here we start writing the cond-punch-file
IF ( what=='init' ) THEN
!
- CALL write_header("PWCOND", TRIM(version_number))
+ CALL qexml_write_header("PWCOND", TRIM(version_number))
!
CALL write_elist(nenergy, earr)
!
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/PWCOND/src/do_cond.f90 new/PWCOND/src/do_cond.f90
--- old/PWCOND/src/do_cond.f90 2012-11-21 13:39:53.000000000 +0100
+++ new/PWCOND/src/do_cond.f90 2015-03-08 15:16:08.000000000 +0100
@@ -33,7 +33,8 @@
!!!
USE noncollin_module, ONLY : noncolin, i_cons
USE io_global, ONLY : stdout, ionode, ionode_id
- USE mp_global, ONLY : nproc, npool, mp_startup
+ USE mp_global, ONLY : mp_startup, npool
+ USE mp_world, ONLY : world_comm, nproc
USE paw_onecenter, ONLY : PAW_potential
USE paw_variables, ONLY : okpaw, ddd_PAW
USE mp
@@ -202,53 +203,53 @@
!
! ... Broadcast variables
!
- CALL mp_bcast( tmp_dir, ionode_id )
- CALL mp_bcast( prefixt, ionode_id )
- CALL mp_bcast( prefixl, ionode_id )
- CALL mp_bcast( prefixs, ionode_id )
- CALL mp_bcast( prefixr, ionode_id )
- CALL mp_bcast( band_file, ionode_id )
- CALL mp_bcast( tran_file, ionode_id )
- CALL mp_bcast( fil_loc, ionode_id )
- CALL mp_bcast( save_file, ionode_id )
- CALL mp_bcast( loop_ek, ionode_id )
- CALL mp_bcast( lwrite_loc, ionode_id )
- CALL mp_bcast( lread_loc, ionode_id )
- CALL mp_bcast( lwrite_cond, ionode_id )
- CALL mp_bcast( lread_cond, ionode_id )
+ CALL mp_bcast( tmp_dir, ionode_id, world_comm )
+ CALL mp_bcast( prefixt, ionode_id, world_comm )
+ CALL mp_bcast( prefixl, ionode_id, world_comm )
+ CALL mp_bcast( prefixs, ionode_id, world_comm )
+ CALL mp_bcast( prefixr, ionode_id, world_comm )
+ CALL mp_bcast( band_file, ionode_id, world_comm )
+ CALL mp_bcast( tran_file, ionode_id, world_comm )
+ CALL mp_bcast( fil_loc, ionode_id, world_comm )
+ CALL mp_bcast( save_file, ionode_id, world_comm )
+ CALL mp_bcast( loop_ek, ionode_id, world_comm )
+ CALL mp_bcast( lwrite_loc, ionode_id, world_comm )
+ CALL mp_bcast( lread_loc, ionode_id, world_comm )
+ CALL mp_bcast( lwrite_cond, ionode_id, world_comm )
+ CALL mp_bcast( lread_cond, ionode_id, world_comm )
!!! RECOVER
- CALL mp_bcast( tran_prefix, ionode_id )
- CALL mp_bcast( max_seconds, ionode_id )
- CALL mp_bcast( recover, ionode_id )
+ CALL mp_bcast( tran_prefix, ionode_id, world_comm )
+ CALL mp_bcast( max_seconds, ionode_id, world_comm )
+ CALL mp_bcast( recover, ionode_id, world_comm )
!!!
- CALL mp_bcast( ikind, ionode_id )
- CALL mp_bcast( iofspin, ionode_id )
- CALL mp_bcast( orbj_in, ionode_id )
- CALL mp_bcast( orbj_fin, ionode_id )
- CALL mp_bcast( llocal, ionode_id )
- CALL mp_bcast( tk_plot, ionode_id )
- CALL mp_bcast( lorb, ionode_id )
- CALL mp_bcast( lorb3d, ionode_id )
- CALL mp_bcast( lcharge, ionode_id )
- CALL mp_bcast( bdl, ionode_id )
- CALL mp_bcast( bds, ionode_id )
- CALL mp_bcast( bdr, ionode_id )
- CALL mp_bcast( nz1, ionode_id )
- CALL mp_bcast( energy0, ionode_id )
- CALL mp_bcast( denergy, ionode_id )
- CALL mp_bcast( ecut2d, ionode_id )
- CALL mp_bcast( start_e, ionode_id )
- CALL mp_bcast( last_e, ionode_id )
- CALL mp_bcast( ewind, ionode_id )
- CALL mp_bcast( epsproj, ionode_id )
- CALL mp_bcast( delgep, ionode_id )
- CALL mp_bcast( cutplot, ionode_id )
- CALL mp_bcast( nkpts, ionode_id )
- CALL mp_bcast( nenergy, ionode_id )
- CALL mp_bcast( nk1ts, ionode_id )
- CALL mp_bcast( nk2ts, ionode_id )
- CALL mp_bcast( k1ts, ionode_id )
- CALL mp_bcast( k2ts, ionode_id )
+ CALL mp_bcast( ikind, ionode_id, world_comm )
+ CALL mp_bcast( iofspin, ionode_id, world_comm )
+ CALL mp_bcast( orbj_in, ionode_id, world_comm )
+ CALL mp_bcast( orbj_fin, ionode_id, world_comm )
+ CALL mp_bcast( llocal, ionode_id, world_comm )
+ CALL mp_bcast( tk_plot, ionode_id, world_comm )
+ CALL mp_bcast( lorb, ionode_id, world_comm )
+ CALL mp_bcast( lorb3d, ionode_id, world_comm )
+ CALL mp_bcast( lcharge, ionode_id, world_comm )
+ CALL mp_bcast( bdl, ionode_id, world_comm )
+ CALL mp_bcast( bds, ionode_id, world_comm )
+ CALL mp_bcast( bdr, ionode_id, world_comm )
+ CALL mp_bcast( nz1, ionode_id, world_comm )
+ CALL mp_bcast( energy0, ionode_id, world_comm )
+ CALL mp_bcast( denergy, ionode_id, world_comm )
+ CALL mp_bcast( ecut2d, ionode_id, world_comm )
+ CALL mp_bcast( start_e, ionode_id, world_comm )
+ CALL mp_bcast( last_e, ionode_id, world_comm )
+ CALL mp_bcast( ewind, ionode_id, world_comm )
+ CALL mp_bcast( epsproj, ionode_id, world_comm )
+ CALL mp_bcast( delgep, ionode_id, world_comm )
+ CALL mp_bcast( cutplot, ionode_id, world_comm )
+ CALL mp_bcast( nkpts, ionode_id, world_comm )
+ CALL mp_bcast( nenergy, ionode_id, world_comm )
+ CALL mp_bcast( nk1ts, ionode_id, world_comm )
+ CALL mp_bcast( nk2ts, ionode_id, world_comm )
+ CALL mp_bcast( k1ts, ionode_id, world_comm )
+ CALL mp_bcast( k2ts, ionode_id, world_comm )
IF ( .NOT. ionode ) THEN
IF (nkpts>0) THEN
@@ -262,11 +263,11 @@
ALLOCATE( tran_tot(nenergy) )
ENDIF
IF (nkpts>0) THEN
- CALL mp_bcast( xyk, ionode_id )
- CALL mp_bcast( wkpt, ionode_id )
+ CALL mp_bcast( xyk, ionode_id, world_comm )
+ CALL mp_bcast( wkpt, ionode_id, world_comm )
ENDIF
- CALL mp_bcast( earr, ionode_id )
- CALL mp_bcast( tran_tot, ionode_id )
+ CALL mp_bcast( earr, ionode_id, world_comm )
+ CALL mp_bcast( tran_tot, ionode_id, world_comm )
!
@@ -374,35 +375,6 @@
return
endif
-IF ( lda_plus_u ) THEN
- !
- IF ( U_projection .NE. "pseudo" ) &
- CALL errore('do_cond','LDA+U works only for "pseudo" projection type',1)
- !
- ! report of LDA+U parameters (as in PW/src/summary.f90)
- IF (lda_plus_u_kind == 0) THEN
- !
- WRITE( stdout, '(/,/,5x,"Simplified LDA+U calculation (l_max = ",i1, &
- ") with parameters (eV):")') Hubbard_lmax
- WRITE( stdout, '(5x,A)') &
- "atomic species L U alpha J0 beta"
- DO nt = 1, ntyp
- IF ( Hubbard_U(nt) /= 0.D0 .OR. Hubbard_alpha(nt) /= 0.D0 .OR. &
- Hubbard_J0(nt) /= 0.D0 .OR. Hubbard_beta(nt) /= 0.D0 ) THEN
- WRITE( stdout,'(5x,a6,12x,i1,2x,4f9.4)') atm(nt), Hubbard_L(nt), &
- Hubbard_U(nt)*rytoev, Hubbard_alpha(nt)*rytoev, &
- Hubbard_J0(nt)*rytoev, Hubbard_beta(nt)*rytoev
- END IF
- END DO
- !
- ELSEIF (lda_plus_u_kind == 1) THEN
- CALL errore('do_cond', 'Full LDA+U not yet implemented in PWcond', 1)
- ENDIF
- !
- WRITE( stdout,'(/)')
- !
-ENDIF
-
IF (nkpts==0) THEN
time_reversal = .NOT. (noncolin .AND. domag)
IF (ionode) THEN
@@ -414,9 +386,9 @@
xyk(2,ik)=xk(2,ik)
ENDDO
ENDIF
- CALL mp_bcast( nkpts, ionode_id )
- CALL mp_bcast( xyk, ionode_id )
- CALL mp_bcast( wkpt, ionode_id )
+ CALL mp_bcast( nkpts, ionode_id, world_comm )
+ CALL mp_bcast( xyk, ionode_id, world_comm )
+ CALL mp_bcast( wkpt, ionode_id, world_comm )
ELSE
tk_plot = 0
ENDIF
@@ -433,8 +405,8 @@
start_k = 1
last_k = nkpts
ENDIF
-CALL mp_bcast( start_k, ionode_id )
-CALL mp_bcast( last_k, ionode_id )
+CALL mp_bcast( start_k, ionode_id, world_comm )
+CALL mp_bcast( last_k, ionode_id, world_comm )
!!! RECOVER
! Simple restart mechanism for transmission calculations
@@ -522,7 +494,7 @@
IF ( ios .EQ. 0 ) THEN
WRITE(stdout,'(a24, 2f12.7,/)') 'E-Ef(ev), T = ',earr(ien),tk
tran_tot(ien) = tran_tot(ien) + wkpt(ik)*tk
- !CALL mp_bcast( tran_tot(ien), ionode_id )
+ !CALL mp_bcast( tran_tot(ien), ionode_id, world_comm )
CYCLE
! if not, do the actual calculation
ELSE
@@ -567,12 +539,13 @@
WRITE(stdout,*) 'to transmit'
CALL transmit(ik, ien, tk, .true.)
- if (lorb) CALL transmit(ik, ien, tk, .false.)
-
!
! To add T(k) to the total T
!
tran_tot(ien) = tran_tot(ien) + wkpt(ik)*tk
+ if (tk_plot.gt.0) tran_k(ik) = tk
+ if (lorb) CALL transmit(ik, ien, tk, .false.)
+
!
!!! RECOVER
! if recover is enabled, save the partial transmission on file,
@@ -589,9 +562,6 @@
ENDIF
!!!
- if (tk_plot.gt.0) tran_k(ik) = tk
- tran_tot(ien) = tran_tot(ien) + wkpt(ik)*tk
-
ENDIF
if (loop_ek) CALL free_mem
@@ -601,6 +571,8 @@
if (ikind.ne.0.and.tk_plot.gt.0.and.ionode) &
CALL summary_tran_k(ien,nk1ts,nk2ts,k1ts,k2ts)
+ if (.not.loop_ek) CALL free_mem
+
ENDDO
IF(ikind.ne.0.and.ionode) CALL summary_tran_tot()
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/PWCOND/src/init_orbitals.f90
new/PWCOND/src/init_orbitals.f90
--- old/PWCOND/src/init_orbitals.f90 2012-11-21 13:39:53.000000000 +0100
+++ new/PWCOND/src/init_orbitals.f90 2015-03-08 15:16:08.000000000 +0100
@@ -411,6 +411,10 @@
endif
!---------------------------
+!-- if LDA+U
+ call plus_u_setup (natih, lsr)
+!--
+
deallocate (orbind)
if (norb>0) THEN
deallocate (taunew)
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/PWCOND/src/local.f90 new/PWCOND/src/local.f90
--- old/PWCOND/src/local.f90 2012-11-21 13:39:53.000000000 +0100
+++ new/PWCOND/src/local.f90 2015-03-08 15:16:08.000000000 +0100
@@ -21,7 +21,7 @@
USE io_files
USE cond
!
- USE mp_global, ONLY : intra_pool_comm
+ USE mp_pools, ONLY : intra_pool_comm
!
IMPLICIT NONE
@@ -161,13 +161,13 @@
USE kinds, only : DP
USE cell_base, ONLY : at, tpiba2
USE noncollin_module, ONLY : npol
- USE mp_global, ONLY : nproc, me_pool, root_pool
+ USE mp_world, ONLY : world_comm, nproc
+ USE mp_pools, ONLY : me_pool, root_pool, intra_pool_comm
USE mp, ONLY : mp_barrier, mp_bcast
USE io_global, ONLY : ionode, ionode_id
USE parallel_include
use cond, only : nrx, nry, ngper, gper, ewind, epsproj
!
- USE mp_global, ONLY : intra_pool_comm
!
IMPLICIT NONE
@@ -280,9 +280,9 @@
ENDDO
#ifdef __MPI
- CALL mp_barrier()
- CALL mp_bcast(n2d,ionode_id)
- CALL mp_bcast(psibase,ionode_id)
+ CALL mp_barrier(world_comm)
+ CALL mp_bcast(n2d,ionode_id, world_comm)
+ CALL mp_bcast(psibase,ionode_id, world_comm)
#endif
deallocate( gp )
@@ -302,7 +302,8 @@
USE noncollin_module, ONLY : npol
use cond, only : nrx, nry, ngper, n2d, gper, newbg
!
- USE mp_global, ONLY : intra_pool_comm
+ USE mp_pools, ONLY : intra_pool_comm
+ USE mp_world, ONLY : world_comm
!
IMPLICIT NONE
@@ -390,7 +391,7 @@
ENDDO
#ifdef __MPI
- CALL mp_barrier()
+ CALL mp_barrier(world_comm)
#endif
deallocate(amat)
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/PWCOND/src/make.depend new/PWCOND/src/make.depend
--- old/PWCOND/src/make.depend 2012-11-21 13:39:53.000000000 +0100
+++ new/PWCOND/src/make.depend 2015-03-08 15:16:08.000000000 +0100
@@ -21,6 +21,7 @@
cond_restart.o : ../../Modules/mp.o
cond_restart.o : ../../Modules/mp_global.o
cond_restart.o : ../../Modules/parser.o
+cond_restart.o : ../../Modules/qexml.o
cond_restart.o : ../../Modules/version.o
cond_restart.o : ../../Modules/xml_io_base.o
cond_restart.o : ../../iotk/src/iotk_module.o
@@ -39,10 +40,12 @@
do_cond.o : ../../Modules/ions_base.o
do_cond.o : ../../Modules/mp.o
do_cond.o : ../../Modules/mp_global.o
+do_cond.o : ../../Modules/mp_world.o
do_cond.o : ../../Modules/noncol.o
do_cond.o : ../../Modules/paw_variables.o
do_cond.o : ../../Modules/recvec.o
do_cond.o : ../../Modules/uspp.o
+do_cond.o : ../../PW/src/ldaU.o
do_cond.o : ../../PW/src/paw_onecenter.o
do_cond.o : ../../PW/src/pwcom.o
do_cond.o : ../../PW/src/symm_base.o
@@ -95,7 +98,8 @@
local.o : ../../Modules/io_global.o
local.o : ../../Modules/kind.o
local.o : ../../Modules/mp.o
-local.o : ../../Modules/mp_global.o
+local.o : ../../Modules/mp_pools.o
+local.o : ../../Modules/mp_world.o
local.o : ../../Modules/noncol.o
local.o : ../../Modules/parallel_include.o
local.o : condcom.o
@@ -107,17 +111,30 @@
openfil_cond.o : ../../Modules/noncol.o
openfil_cond.o : ../../PW/src/buffers.o
openfil_cond.o : ../../PW/src/pwcom.o
+plus_u_setup.o : ../../Modules/atom.o
+plus_u_setup.o : ../../Modules/cell_base.o
+plus_u_setup.o : ../../Modules/constants.o
+plus_u_setup.o : ../../Modules/io_global.o
+plus_u_setup.o : ../../Modules/ions_base.o
+plus_u_setup.o : ../../Modules/kind.o
+plus_u_setup.o : ../../Modules/noncol.o
+plus_u_setup.o : ../../Modules/radial_grids.o
+plus_u_setup.o : ../../Modules/uspp.o
+plus_u_setup.o : ../../PW/src/ldaU.o
+plus_u_setup.o : ../../PW/src/scf_mod.o
+plus_u_setup.o : condcom.o
poten.o : ../../Modules/cell_base.o
poten.o : ../../Modules/constants.o
poten.o : ../../Modules/fft_base.o
poten.o : ../../Modules/fft_scalar.o
poten.o : ../../Modules/io_global.o
poten.o : ../../Modules/mp.o
+poten.o : ../../Modules/mp_world.o
poten.o : ../../Modules/noncol.o
poten.o : ../../PW/src/scf_mod.o
poten.o : condcom.o
print_clock_pwcond.o : ../../Modules/io_global.o
-print_clock_pwcond.o : ../../Modules/mp_global.o
+print_clock_pwcond.o : ../../Modules/mp_world.o
print_clock_pwcond.o : condcom.o
realus_scatt.o : ../../Modules/cell_base.o
realus_scatt.o : ../../Modules/constants.o
@@ -131,7 +148,8 @@
realus_scatt.o : ../../PW/src/scf_mod.o
rotproc.o : ../../Modules/kind.o
rotproc.o : ../../Modules/mp.o
-rotproc.o : ../../Modules/mp_global.o
+rotproc.o : ../../Modules/mp_pools.o
+rotproc.o : ../../Modules/mp_world.o
rotproc.o : ../../Modules/noncol.o
rotproc.o : ../../Modules/parallel_include.o
rotproc.o : condcom.o
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/PWCOND/src/openfil_cond.f90
new/PWCOND/src/openfil_cond.f90
--- old/PWCOND/src/openfil_cond.f90 2012-11-21 13:39:53.000000000 +0100
+++ new/PWCOND/src/openfil_cond.f90 2015-03-08 15:16:08.000000000 +0100
@@ -15,10 +15,9 @@
USE kinds, ONLY : DP
USE io_global, ONLY : stdout
USE wvfct, ONLY : nbnd, npwx
- USE klist, ONLY : nks
- USE io_files, ONLY : prefix, iunpun, iunat, iunsat, iunwfc, iunigk, &
+ USE io_files, ONLY : prefix, iunpun, iunsat, iunwfc, iunigk, &
nwordwfc, nwordatwfc, iunefield, &
- tmp_dir, wfc_dir, iunefieldm, iunefieldp
+ iunefieldm, iunefieldp
USE noncollin_module, ONLY : npol
USE mp_global, ONLY : kunit
USE buffers, ONLY : open_buffer
@@ -27,37 +26,13 @@
IMPLICIT NONE
!
LOGICAL :: exst
- CHARACTER(LEN=256) :: tmp_dir_save
- !
- ! ... tmp_dir may be replaced by wfc_dir for large files
- !
- tmp_dir_save = tmp_dir
- !
- IF ( wfc_dir /= 'undefined' ) THEN
- !
- WRITE( stdout, '(5X,"writing wfc files to a dedicated directory")' )
- !
- tmp_dir = wfc_dir
- !
- END IF
!
! ... nwordwfc is the record length (IN COMPLEX WORDS)
! ... for the direct-access file containing wavefunctions
+ ! ... io_level > 0 : open a file; io_level <= 0 : open a buffer
!
nwordwfc = nbnd*npwx*npol
-
- !
- ! ... iunwfc=10: read/write wfc from/to file
- ! ... iunwfc=-1: copy wfc to/from RAM
- !
- IF ( io_level > 0 ) THEN
- iunwfc = 10
- ELSE
- iunwfc = -1
- END IF
- CALL open_buffer( iunwfc, 'wfc', nwordwfc, nks, exst )
- !
- tmp_dir = tmp_dir_save
+ CALL open_buffer( iunwfc, 'wfc', nwordwfc, io_level, exst )
!
RETURN
!
@@ -72,16 +47,9 @@
USE kinds, ONLY : DP
USE io_files, ONLY : iunwfc
USE buffers, ONLY : close_buffer
- USE control_flags, ONLY : io_level
!
IMPLICIT NONE
!
- !
- IF ( io_level > 0 ) THEN
- iunwfc = 10
- ELSE
- iunwfc = -1
- END IF
CALL close_buffer( iunwfc, 'keep' )
!
RETURN
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/PWCOND/src/plus_u_setup.f90
new/PWCOND/src/plus_u_setup.f90
--- old/PWCOND/src/plus_u_setup.f90 1970-01-01 01:00:00.000000000 +0100
+++ new/PWCOND/src/plus_u_setup.f90 2015-03-08 15:16:08.000000000 +0100
@@ -0,0 +1,373 @@
+subroutine plus_u_setup(natih, lsr)
+!
+! Add additional +U orbitals (if DFT+U) to the full list of projectors
+!
+!
+ USE kinds, ONLY : DP
+ USE constants, ONLY : rytoev
+ use noncollin_module, ONLY : noncolin
+ USE ldaU, ONLY : lda_plus_U, lda_plus_u_kind, U_projection, &
+ Hubbard_lmax, Hubbard_l, Hubbard_U,
Hubbard_alpha, &
+ Hubbard_J0, Hubbard_beta
+ use atom, ONLY : rgrid
+ USE scf, ONLY : rho
+ use radial_grids, ONLY : ndmx
+ USE ions_base, ONLY : nat, ityp, ntyp => nsp, atm
+ USE cell_base, ONLY : alat
+ use uspp_param, only : nhm, upf
+ USE io_global, ONLY : stdout
+ USE cond, ONLY : norbs, nocrosl, noinss, nocrosr, tblms,
taunews, &
+ nenergy, earr, nrzs, zs, tran_tot, norbf, nbrx,
&
+ cross, zpseus, zpseus_nc, betars, iofspin
+ implicit none
+
+ integer :: lsr, iorb, iorb1, it, iwfc, iwfc1, mesh, i, ipol,
ldim, &
+ norbs_new, nocrosl_new, noinss_new, nocrosr_new,
na, &
+ natih(2,norbs), lll, kkbeta
+ integer, allocatable :: ind(:,:), tblms_new(:,:), cross_new(:,:)
+ real(DP), parameter :: epswfc=1.d-4, eps=1.d-8
+ REAL(DP) :: r1, beta1, beta2, norm, ledge, redge
+ REAL(DP), ALLOCATABLE :: bphi(:,:), rsph(:), taunews_new(:,:), &
+ gi(:), zpseus_new(:,:,:)
+
+!--
+! Some checks
+
+ if (.not.lda_plus_u) return
+ if (lda_plus_u_kind.eq.1) call errore('plus_u_setup','Full LDA+U not yet
implemented',1)
+
+ WRITE( stdout, '(/,/,5x,"Simplified LDA+U calculation (l_max = ",i1, &
+ & ") with parameters (eV):")') Hubbard_lmax
+ WRITE( stdout, '(5x,A)') &
+ "atomic species L U alpha J0 beta"
+ DO it = 1, ntyp
+ IF ( Hubbard_U(it) /= 0.D0 .OR. Hubbard_alpha(it) /= 0.D0 .OR. &
+ Hubbard_J0(it) /= 0.D0 .OR. Hubbard_beta(it) /= 0.D0 ) THEN
+ WRITE( stdout,'(5x,a6,12x,i1,2x,4f9.4)') atm(it), Hubbard_L(it), &
+ Hubbard_U(it)*rytoev, Hubbard_alpha(it)*rytoev, &
+ Hubbard_J0(it)*rytoev, Hubbard_beta(it)*rytoev
+ END IF
+ END DO
+
+ if (U_projection.eq."pseudo") return
+ if (U_projection.ne."atomic") &
+ call errore('plus_u_setup','+U works only for U_projection=''pseudo'' or
''atomic'' ',1)
+ if (noncolin) call errore('plus_u_setup','+U for noncollinear case not yet
implemented',1)
+ if (lsr.ne.2) call errore('plus_u_setup','+U atoms are allowed only in
scatt. region',1)
+!--
+
+ allocate ( gi(ndmx) )
+ allocate ( bphi(nbrx,ntyp) )
+ allocate ( rsph(ntyp) )
+ allocate ( ind(2,norbs) )
+
+ bphi(:,:) = 0.d0
+ rsph(:) = 0.d0
+ ind(:,:) = 0
+
+!--
+! Calculate the total number of orbitals (beta + U WF's)
+!
+
+ noinss_new = noinss
+ norbs_new = norbs
+
+ iorb = 1
+ do while (iorb.le.norbs)
+ it = tblms(1,iorb)
+ if (Hubbard_U(it).ne.0.d0) then
+ iorb1 = iorb
+ do while (natih(1,iorb1).eq.natih(1,iorb))
+ iorb1 = iorb1 + 1
+ enddo
+!
+! The last beta for the atom with U is provided with the
+! index of the 1st (iorb) and the last (iorb1) beta
+!
+ iorb1 = iorb1 - 1
+ ind(1,iorb1) = iorb
+ ind(2,iorb1) = iorb1
+!--
+ ldim = 2*Hubbard_l(it)+1
+ noinss_new = noinss_new + ldim
+ norbs_new = norbs_new + ldim
+ iorb = iorb1
+ endif
+ iorb = iorb + 1
+ enddo
+!--
+
+!--
+! Determine the radii of atomic U WF's
+!
+ do it = 1, ntyp
+ if (Hubbard_U(it).ne.0.d0) then
+ do iwfc = 1, upf(it)%nwfc
+ if (upf(it)%lchi(iwfc).eq.Hubbard_l(it)) then
+ r1 = 0.d0
+ do i = 2, rgrid(it)%mesh
+ r1 = max(r1, ABS(upf(it)%chi(i,iwfc)/rgrid(it)%r(i)))
+ enddo
+ i = rgrid(it)%mesh
+ do while (abs(upf(it)%chi(i,iwfc)/rgrid(it)%r(i)).le.epswfc*r1)
+ i = i - 1
+ enddo
+ rsph(it) = rgrid(it)%r(i) / alat
+ mesh = i
+ endif
+ enddo
+ endif
+ enddo
+!--
+
+!--
+! Check that all +U orbitals are totally inside the scatt. region
+
+ i = 0
+ write(6,*) 'Scatt. region L = ', zs(nrzs+1)
+ do iorb = 1, norbs
+ if (ind(2,iorb).eq.iorb) then
+ it = tblms(1,iorb)
+ beta1 = taunews(3,iorb)-rsph(it)
+ beta2 = taunews(3,iorb)+rsph(it)
+ if (beta1.le.1.d-4.or.beta2.gt.zs(nrzs+1)-1.d-4) i = 1
+ endif
+ enddo
+ if (i.eq.1) call errore('plus_u_setup','some +U orbitals cross the boundary
(not allowed) ...',1)
+!--
+
+!--
+! Calculate the integrals of betas with U atomic orbitals,
+! bphi(i) = \sum_j q_ij <beta_j|phi>
+!
+ do it = 1, ntyp
+ if (Hubbard_U(it).ne.0.d0) then
+
+ mesh = upf(it)%grid%mesh
+ kkbeta = upf(it)%kkbeta
+ do iwfc = 1, upf(it)%nwfc
+ if (upf(it)%lchi(iwfc).eq.Hubbard_l(it)) then
+ do iorb = 1, upf(it)%nbeta
+ if (upf(it)%lll(iorb).eq.Hubbard_l(it)) then
+ gi(1:kkbeta)= upf(it)%beta(1:kkbeta,iorb) * &
+ upf(it)%chi (1:kkbeta,iwfc)
+ call simpson (kkbeta, gi, upf(it)%grid%rab,bphi(iorb,it))
+ endif
+ enddo
+ endif
+ enddo
+ gi(:) = 0.d0
+ do iorb = 1, upf(it)%nbeta
+ do iorb1 = 1, upf(it)%nbeta
+ gi(iorb) = gi(iorb) + upf(it)%qqq(iorb,iorb1)*bphi(iorb1,it)
+ enddo
+ enddo
+ bphi(1:upf(it)%nbeta,it) = gi(1:upf(it)%nbeta)
+
+ endif
+ enddo
+!--
+
+!--
+! Allocate the arrays with all the orbitals (beta + U WF's)
+!
+ allocate( taunews_new(4,norbs_new) )
+ allocate( tblms_new(4,norbs_new) )
+ allocate( cross_new(norbs_new, nrzs) )
+ allocate( zpseus_new(2, norbs_new, norbs_new) )
+ zpseus_new(:,:,:) = 0.d0
+!--
+
+!--
+! Set up new extended arrays (beta + U orbitals)
+!
+! iorb --> old list
+! iorb1 --> new list
+!
+! old list new list
+!
+! (1st atom beta ) (1st atom beta )
+! iorb --> (2nd atom beta ) ( +U orbitals )
+! ( ... ) iorb1 --> (2nd atom beta )
+! ( +U orbitals )
+! ( ... )
+ iorb1 = 0
+ do iorb = 1, norbs
+ iorb1 = iorb1 + 1
+ it = tblms(1,iorb)
+ na = natih(1,iorb)
+!--
+! setting up some beta arrays from old ones (just shifting)
+
+ do i = 1, 4
+ taunews_new(i,iorb1) = taunews(i,iorb)
+ enddo
+ do i = 1, 4
+ tblms_new(i,iorb1) = tblms(i,iorb)
+ enddo
+ do i = 1, nrzs
+ cross_new(iorb1,i) = cross(iorb,i)
+ enddo
+!--
+
+!--
+! beta-beta block of zpseu (again just shifting)
+!
+ do i = 1, norbs
+ if(natih(1,i).eq.na) then
+ zpseus_new(:,i-iorb+iorb1,iorb1) = zpseus(:,i,iorb)
+ endif
+ enddo
+!--
+
+! entering into +U orbitals part (if any)
+
+ if (ind(2,iorb).eq.iorb) then
+
+ lll = Hubbard_l(it)
+ ldim = 2*lll + 1
+!--
+! beta-beta additional block of zpseu
+!
+ do iwfc = ind(1,iorb), iorb
+ if (tblms(3,iwfc).eq.lll) then
+ do iwfc1 = ind(1,iorb), iorb
+ if (tblms(3,iwfc1).eq.lll) then
+ r1 = -2.d0*rho%ns(tblms(4,iwfc),tblms(4,iwfc1),iofspin,na)
+ if (tblms(4,iwfc).eq.tblms(4,iwfc1)) r1 = r1 + 1.d0
+ zpseus_new(1,iwfc-iorb+iorb1,iwfc1-iorb+iorb1) = &
+ zpseus_new(1,iwfc-iorb+iorb1,iwfc1-iorb+iorb1) + &
+
0.5d0*Hubbard_U(it)*bphi(tblms(2,iwfc),it)*bphi(tblms(2,iwfc1),it)*r1
+ endif
+ enddo
+ endif
+ enddo
+!--
+
+!--
+! beta-atomic block of zpseu
+!
+ lll = Hubbard_l(it)
+ do iwfc = ind(1,iorb), iorb
+ if (tblms(3,iwfc).eq.lll) then
+ do iwfc1 = 1, ldim
+ r1 = -2.d0*rho%ns(tblms(4,iwfc),iwfc1,iofspin,na)
+ if (tblms(4,iwfc).eq.iwfc1) r1 = r1 + 1.d0
+ zpseus_new(1,iwfc-iorb+iorb1,iorb1+iwfc1) = &
+ 0.5d0*Hubbard_U(it)*bphi(tblms(2,iwfc),it)*r1
+ enddo
+ endif
+ enddo
+!--
+
+!--
+! atomic-beta block of zpseu
+!
+ do iwfc1 = 1, ldim
+ do iwfc = ind(1,iorb), iorb
+ zpseus_new(1,iorb1+iwfc1,iwfc-iorb+iorb1) = &
+ zpseus_new(1,iwfc-iorb+iorb1,iorb1+iwfc1)
+ enddo
+ enddo
+!--
+
+!--
+! atomic-atomic block of zpseu
+!
+ do iwfc = 1, ldim
+ do iwfc1 = 1, ldim
+ zpseus_new(1,iorb1+iwfc,iorb1+iwfc1) = &
+ - Hubbard_U(it) * rho%ns(iwfc,iwfc1,iofspin,na)
+ enddo
+ zpseus_new(1,iorb1+iwfc,iorb1+iwfc) = &
+ zpseus_new(1,iorb1+iwfc,iorb1+iwfc) + 0.5d0*Hubbard_U(it)
+ enddo
+!--
+
+!--
+! setting up some +U orbitals arrays from those of beta
+!
+
+ do iwfc = 1, ldim
+
+ iorb1 = iorb1 + 1
+
+ do i = 1, 3
+ taunews_new(i,iorb1) = taunews(i,iorb)
+ enddo
+ taunews_new(4,iorb1) = rsph(it)
+
+ tblms_new(1,iorb1) = tblms(1,iorb)
+ tblms_new(2,iorb1) = tblms(2,iorb) + 1
+ tblms_new(3,iorb1) = Hubbard_l(it)
+ tblms_new(4,iorb1) = iwfc
+
+ ledge = taunews(3,iorb) - rsph(it)
+ redge = taunews(3,iorb) + rsph(it)
+ do i = 1, nrzs
+ if (ledge.gt.zs(i+1).or.redge.lt.zs(i)) then
+ cross_new(iorb1,i)=0
+ else
+ cross_new(iorb1,i)=1
+ endif
+ enddo
+
+ enddo
+!--
+
+ endif
+
+ enddo
+!--
+
+!--
+! Add the atomic radial WF's with U to the list betars
+!
+ do it = 1, ntyp
+ if (Hubbard_U(it).ne.0.d0) then
+ do iwfc = 1, upf(it)%nwfc
+ if (upf(it)%lchi(iwfc).eq.Hubbard_l(it)) then
+ betars(1:rgrid(it)%mesh,upf(it)%nbeta+1,it) = &
+ upf(it)%chi(1:rgrid(it)%mesh,iwfc)
+ endif
+ enddo
+ endif
+ enddo
+!--
+
+!--
+! Reallocate the orbital arrays with new dimensions and date
+!
+ deallocate( taunews )
+ deallocate( tblms )
+ deallocate( cross )
+ deallocate( zpseus )
+
+ noinss = noinss_new
+ norbs = norbs_new
+ norbf = norbs
+
+ allocate( taunews(4,norbs) )
+ allocate( tblms(4,norbs) )
+ allocate( cross(norbs, nrzs) )
+
+ taunews(:,:) = taunews_new(:,:)
+ tblms(:,:) = tblms_new(:,:)
+ cross(:,:) = cross_new(:,:)
+
+ allocate( zpseus(2, norbs, norbs) )
+ zpseus(:,:,:) = zpseus_new(:,:,:)
+!--
+ deallocate( gi )
+ deallocate( bphi )
+ deallocate( rsph )
+ deallocate( ind )
+
+ deallocate( taunews_new )
+ deallocate( tblms_new )
+ deallocate( cross_new )
+ deallocate( zpseus_new )
+
+ return
+end subroutine plus_u_setup
+
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/PWCOND/src/poten.f90 new/PWCOND/src/poten.f90
--- old/PWCOND/src/poten.f90 2012-11-21 13:39:53.000000000 +0100
+++ new/PWCOND/src/poten.f90 2015-03-08 15:16:08.000000000 +0100
@@ -19,6 +19,7 @@
USE noncollin_module, ONLY : noncolin, npol
USE cond
USE mp, ONLY : mp_bcast
+ USE mp_world, ONLY : world_comm
USE io_global, ONLY : ionode_id
USE fft_scalar, ONLY : cfft3d
USE fft_base, ONLY : grid_gather, dfftp
@@ -114,7 +115,7 @@
!
#ifdef __MPI
call grid_gather( auxr, allv )
- CALL mp_bcast( allv, ionode_id )
+ CALL mp_bcast( allv, ionode_id, world_comm )
aux(:) = CMPLX(allv(:), 0.d0,kind=DP)
#else
aux(:) = CMPLX(auxr(:), 0.d0,kind=DP)
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/PWCOND/src/print_clock_pwcond.f90
new/PWCOND/src/print_clock_pwcond.f90
--- old/PWCOND/src/print_clock_pwcond.f90 2012-11-21 13:39:53.000000000
+0100
+++ new/PWCOND/src/print_clock_pwcond.f90 2015-03-08 15:16:08.000000000
+0100
@@ -13,7 +13,7 @@
! ... it tries to construct the calling tree of the program.
!
USE io_global, ONLY : stdout
- USE mp_global, ONLY : mpime, root
+ USE mp_world, ONLY : mpime, root
USE cond, ONLY : ikind
!
IMPLICIT NONE
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/PWCOND/src/realus_scatt.f90
new/PWCOND/src/realus_scatt.f90
--- old/PWCOND/src/realus_scatt.f90 2012-11-21 13:39:53.000000000 +0100
+++ new/PWCOND/src/realus_scatt.f90 2015-03-08 15:16:08.000000000 +0100
@@ -36,7 +36,7 @@
IF ( .NOT. okvan ) RETURN
- CALL qpointlist()
+ CALL qpointlist(dfftp, tabp)
!-- Finds roughestimate
mbr = MAXVAL( boxrad(:) )
@@ -53,7 +53,7 @@
ALLOCATE( orig_or_copy( roughestimate, nat ) )
#if defined (__MPI)
- idx0 = dfftp%nr1x*dfftp%nr2x * SUM ( dfftp%npp(1:me_pool) )
+ idx0 = dfftp%nr1x*dfftp%nr2x * dfftp%ipp(me_pool+1)
#else
idx0 = 0
#endif
@@ -66,7 +66,7 @@
IF ( .NOT. upf(ityp(ia))%tvanp ) CYCLE
mbia = 0
boxradsq_ia = boxrad(ityp(ia))**2
- DO ir = 1, dfftp%nnr
+ DO ir = 1, dfftp%nr1x*dfftp%nr2x * dfftp%npl
idx = idx0 + ir - 1
k = idx / (dfftp%nr1x*dfftp%nr2x)
idx = idx - (dfftp%nr1x*dfftp%nr2x)*k
@@ -106,7 +106,7 @@
USE lsda_mod, ONLY : nspin
USE scf, ONLY : rho
USE realus
- USE uspp, ONLY : okvan, becsum
+ USE uspp, ONLY : okvan, becsum, ijtoh
USE uspp_param, ONLY : upf, nhm, nh
USE noncollin_module, ONLY : noncolin
USE spin_orb, ONLY : domag
@@ -123,7 +123,7 @@
DO is = 1, nspin0
iqs = 0
DO ia = 1, nat
- mbia = maxbox(ia)
+ mbia = tabp(ia)%maxbox
IF ( mbia == 0 ) CYCLE
nt = ityp(ia)
IF ( .NOT. upf(nt)%tvanp ) CYCLE
@@ -133,12 +133,12 @@
DO jh = ih, nhnt
ijh = ijh + 1
DO ir = 1, mbia
- irb = box(ir,ia)
+ irb = tabp(ia)%box(ir)
iqs = iqs + 1
if(orig_or_copy(ir,ia).eq.1) then
- rho%of_r(irb,is) = rho%of_r(irb,is) +
qsave(iqs)*becsum_orig(ijh,ia,is)
+ rho%of_r(irb,is) = rho%of_r(irb,is) +
tabp(ia)%qr(ir,ijtoh(ih,jh,nt))*becsum_orig(ijh,ia,is)
else
- rho%of_r(irb,is) = rho%of_r(irb,is) +
qsave(iqs)*becsum(ijh,ia,is)
+ rho%of_r(irb,is) = rho%of_r(irb,is) +
tabp(ia)%qr(ir,ijtoh(ih,jh,nt))*becsum(ijh,ia,is)
endif
ENDDO
ENDDO
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/PWCOND/src/rotproc.f90 new/PWCOND/src/rotproc.f90
--- old/PWCOND/src/rotproc.f90 2012-11-21 13:39:53.000000000 +0100
+++ new/PWCOND/src/rotproc.f90 2015-03-08 15:16:08.000000000 +0100
@@ -31,7 +31,8 @@
USE kinds, ONLY : DP
USE noncollin_module, ONLY : npol
USE parallel_include
- USE mp_global, ONLY : nproc, me_pool, intra_pool_comm
+ USE mp_world, ONLY : nproc
+ USE mp_pools, ONLY : me_pool, intra_pool_comm
USE mp, ONLY : mp_sum
use cond, ONLY : lorb, funz0
diff -urN '--exclude=CVS' '--exclude=.cvsignore' '--exclude=.svn'
'--exclude=.svnignore' old/PWCOND/src/summary_tran.f90
new/PWCOND/src/summary_tran.f90
--- old/PWCOND/src/summary_tran.f90 2012-11-21 13:39:53.000000000 +0100
+++ new/PWCOND/src/summary_tran.f90 2015-03-08 15:16:08.000000000 +0100
@@ -233,7 +233,7 @@
do j = -k, k
do l = -k, k
- ktmp(:) = xyk_full_cart(:,i)+bg(:,1)*j+bg(:,2)*l
+ ktmp(:) = xyk_full_cart(:,i)+bg(1:2,1)*j+bg(1:2,2)*l
f = ktmp(1).ge.xmin.and.ktmp(1).le.xmax.and. &
ktmp(2).ge.ymin.and.ktmp(2).le.ymax
++++++ tddfpt-5.0.2.tar.gz -> tddfpt-5.1.2.tar.gz ++++++
/work/SRC/openSUSE:Factory/quantum-espresso/tddfpt-5.0.2.tar.gz
/work/SRC/openSUSE:Factory/.quantum-espresso.new/tddfpt-5.1.2.tar.gz differ:
char 5, line 1
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