2bdd557940
g_rad initialization is corrected
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7297 c92efa57-630b-4861-b058-cf58834340f0
2010-12-11 13:47:51 +00:00
97d478d591
Seious bug: LSDA + Gamma-only + task groups = bad charge, due to work space
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not correctly reset to zero after each k-point
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7296 c92efa57-630b-4861-b058-cf58834340f0
2010-12-10 16:57:32 +00:00
f6887916c2
Command-line option -ntg 1 was activating task groups and this is useless
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unless ntg > 1. Still unclear why task groups are not working with Gamma
point and LSDA
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7295 c92efa57-630b-4861-b058-cf58834340f0
2010-12-10 15:43:55 +00:00
61679f03cb
Not sure why three arrays were initialized to 0/0 (triggering a floating point
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error when debug is on). I guess it was for a check. I replaced it with a very
large value, that should make visible trouble in case of improper usage.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7294 c92efa57-630b-4861-b058-cf58834340f0
2010-12-10 13:58:01 +00:00
034cd6cbe6
Misspelled variable ("i" instead of "1") caused out-of-bound error
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7293 c92efa57-630b-4861-b058-cf58834340f0
2010-12-10 13:25:23 +00:00
acaf139724
charge_response =1 and =2 swapped
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7292 c92efa57-630b-4861-b058-cf58834340f0
2010-12-09 14:38:54 +00:00
3d37625e9d
lr_post is no longer requested unless charge response is 2
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7291 c92efa57-630b-4861-b058-cf58834340f0
2010-12-09 09:18:35 +00:00
a42e889c70
Units and output convention fixes
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7290 c92efa57-630b-4861-b058-cf58834340f0
2010-12-08 11:28:32 +00:00
b08504c4b3
Bad replacement
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7289 c92efa57-630b-4861-b058-cf58834340f0
2010-12-07 22:14:31 +00:00
32e0af51be
Several '' (nonstandard) replaced with ' ' (standard), or with "
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7288 c92efa57-630b-4861-b058-cf58834340f0
2010-12-07 16:17:49 +00:00
a3562e77bf
Bug fix: couple of variable deallocation in stress_vdW_DF_gradient sub.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7287 c92efa57-630b-4861-b058-cf58834340f0
2010-12-07 15:06:44 +00:00
eab1cda5b6
option --file=makefile_name only for gmake, was giving problems
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on sp machines. now replaced by standard option -f makefile_name.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7286 c92efa57-630b-4861-b058-cf58834340f0
2010-12-07 14:24:30 +00:00
3a060269e0
bcast of pluging arguments was called in the wrong place. bug signaled
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by P. Umari.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7285 c92efa57-630b-4861-b058-cf58834340f0
2010-12-07 14:17:47 +00:00
919c26d467
add indipendent plugin_arguments_bcast routine
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7284 c92efa57-630b-4861-b058-cf58834340f0
2010-12-07 14:17:00 +00:00
fd6a7917f4
call to interface mp_bcast for xmlinput attr and plugin_name was wrong.
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I am blind!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7283 c92efa57-630b-4861-b058-cf58834340f0
2010-12-06 15:19:29 +00:00
f3c00bd70f
Some more cleanup. PLease do not introduce random years in the first line!
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7282 c92efa57-630b-4861-b058-cf58834340f0
2010-12-06 11:49:15 +00:00
70557c2814
Cleanup: several occurences of '' replaced with ". Preliminary to cleanup of
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the '' vs ' ' ess in character variable initialization (one of the two is
nonstandard, but I don't remember which one)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7281 c92efa57-630b-4861-b058-cf58834340f0
2010-12-06 11:46:32 +00:00
9ca7a209ad
uncommented line for call to plugin arguments. Now plumed part
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with -plumed si working for pw.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7280 c92efa57-630b-4861-b058-cf58834340f0
2010-12-06 10:18:49 +00:00
f2dbc01680
getarg for plugin is working.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7279 c92efa57-630b-4861-b058-cf58834340f0
2010-12-06 10:17:54 +00:00
a869becb55
More variable harmonization: ig1,ig2,ig3 => mill
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7278 c92efa57-630b-4861-b058-cf58834340f0
2010-12-05 13:07:09 +00:00
ccb148ca3d
modified plumed-latest.tar.gz
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7277 c92efa57-630b-4861-b058-cf58834340f0
2010-12-02 13:49:16 +00:00
27ee1dd655
updated main Makefile for plumed
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7276 c92efa57-630b-4861-b058-cf58834340f0
2010-12-02 13:47:55 +00:00
b6cb973d67
updated plugin-Makefile for plumed
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7275 c92efa57-630b-4861-b058-cf58834340f0
2010-12-02 13:47:37 +00:00
61c6474b8b
Added back input_dft parameter in xml input
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7274 c92efa57-630b-4861-b058-cf58834340f0
2010-11-30 22:14:14 +00:00
ba61d92570
Parallelization over the directions in the paw case extended to the GGA
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and to the phonon.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7273 c92efa57-630b-4861-b058-cf58834340f0
2010-11-30 16:49:22 +00:00
c9ddfd6a8d
Small problem in the user guide.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7272 c92efa57-630b-4861-b058-cf58834340f0
2010-11-30 16:05:38 +00:00
4e323de122
Oops...misspelled variable name
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7271 c92efa57-630b-4861-b058-cf58834340f0
2010-11-30 07:13:22 +00:00
6a37815e57
More removale of unused variables
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7270 c92efa57-630b-4861-b058-cf58834340f0
2010-11-29 18:34:26 +00:00
7b44c5f4e0
Cleanup of the relativistic paw part. Separate routines deals with the small
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components.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7269 c92efa57-630b-4861-b058-cf58834340f0
2010-11-29 17:39:35 +00:00
e2c7e18e80
Minor cleanup of unused variables + release notes updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7268 c92efa57-630b-4861-b058-cf58834340f0
2010-11-29 17:16:42 +00:00
437351fb2a
PLUMED-latest.tar.gz add to archive
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7267 c92efa57-630b-4861-b058-cf58834340f0
2010-11-29 17:03:13 +00:00
a75ed11579
disabled call to plugin_arguments at the moment.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7266 c92efa57-630b-4861-b058-cf58834340f0
2010-11-29 16:08:21 +00:00
320a278860
same for cp
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7265 c92efa57-630b-4861-b058-cf58834340f0
2010-11-29 16:06:02 +00:00
37983ec750
added plugin_forces, plugin_initialization, and calls to this
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empty routines in pwscf and forces.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7264 c92efa57-630b-4861-b058-cf58834340f0
2010-11-29 16:04:49 +00:00
602cd50081
added plugin_arguments and plugin_flags file in modules
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7263 c92efa57-630b-4861-b058-cf58834340f0
2010-11-29 15:59:30 +00:00
e13b5bac03
save attribute defined twice in kernel_table
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7262 c92efa57-630b-4861-b058-cf58834340f0
2010-11-29 15:45:48 +00:00
6d3b550db7
missing two & for continuing character line.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7261 c92efa57-630b-4861-b058-cf58834340f0
2010-11-29 15:45:24 +00:00
2755e9091b
paw_onecenter was becoming too large. Symmetry related routines moved in paw_symmetry.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7260 c92efa57-630b-4861-b058-cf58834340f0
2010-11-29 15:19:19 +00:00
961c8390f8
Small cleanup.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7259 c92efa57-630b-4861-b058-cf58834340f0
2010-11-27 09:37:57 +00:00
db561757e4
Updated PP/pw2casino-MDloop.sh script for QMC-MD loop source code update.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7258 c92efa57-630b-4861-b058-cf58834340f0
2010-11-26 21:47:13 +00:00
030c007bed
Removal of several variable redirections
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7257 c92efa57-630b-4861-b058-cf58834340f0
2010-11-26 18:12:57 +00:00
0de27f6c5e
Minor dpcumentation update
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7256 c92efa57-630b-4861-b058-cf58834340f0
2010-11-26 16:36:07 +00:00
6ee7612f79
Vdw kernel table now in ASCII form, portable among different compilers and
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architectures. The default location for the table is now the pseudo dir,
and as the pseudos it is loaded during in input.f90.
Md5 checksum is calculated for the vdw kernel file and printed in the
summary.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7255 c92efa57-630b-4861-b058-cf58834340f0
2010-11-26 16:04:59 +00:00
abd6fb12a6
More variable name harmonization: ngs=>ngms
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7254 c92efa57-630b-4861-b058-cf58834340f0
2010-11-25 22:03:05 +00:00
b27e09a18a
- link with esslsmp when building hybrid (MPI+OpenMP) executables
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on IBM platforms
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7253 c92efa57-630b-4861-b058-cf58834340f0
2010-11-25 17:00:00 +00:00
b797141a13
ecutw => ecutwfc
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7252 c92efa57-630b-4861-b058-cf58834340f0
2010-11-24 11:46:56 +00:00
0a0b94e6d5
Bug fix: elph=.true. and trans=.false. was not working any more.
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(Thanks to Andreas Linscheid for reporting the problem).
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7251 c92efa57-630b-4861-b058-cf58834340f0
2010-11-24 09:44:52 +00:00
a1b6a09a6d
MOre harmonization of variable names
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7250 c92efa57-630b-4861-b058-cf58834340f0
2010-11-23 20:22:57 +00:00
60b15869c2
More variable name harmonization
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7249 c92efa57-630b-4861-b058-cf58834340f0
2010-11-23 17:03:37 +00:00
7081f2311f
old dir plugin cleaned
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7248 c92efa57-630b-4861-b058-cf58834340f0
2010-11-23 12:13:40 +00:00
kucukben