f3d67e677b
More removal of unused/obsolete/unimplemented cards
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11225 c92efa57-630b-4861-b058-cf58834340f0
2014-10-13 10:23:03 +00:00
3be79e9d0f
Removal of obsolete and unimplemented card "climbing images"
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11224 c92efa57-630b-4861-b058-cf58834340f0
2014-10-13 09:01:57 +00:00
9099ffd0aa
Obsolete option was still mentioned
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11223 c92efa57-630b-4861-b058-cf58834340f0
2014-10-13 08:41:03 +00:00
1145568472
Incorrect error messages fixed
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11222 c92efa57-630b-4861-b058-cf58834340f0
2014-10-13 08:11:06 +00:00
c01a46d76c
Card ESR replaced by a signle variable "iesr" in &ions; documentation added
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11217 c92efa57-630b-4861-b058-cf58834340f0
2014-10-02 16:59:00 +00:00
506461be17
Undocumented and currently unusable card DIPOLE removed. I think that
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CPV/src/berry_phase.f90 is also obsolete and no longer used
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11215 c92efa57-630b-4861-b058-cf58834340f0
2014-10-02 15:23:34 +00:00
b785c27093
Added the possibility to give as input coordinates the space group and the
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inequivalent atomic positions in crystal coordinates. (Federico Zadra and
A. Dal Corso)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11126 c92efa57-630b-4861-b058-cf58834340f0
2014-08-04 09:59:04 +00:00
58dd69f101
xml input should now work for DFT+U+SO case
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10956 c92efa57-630b-4861-b058-cf58834340f0
2014-05-09 20:42:02 +00:00
6465a8f07b
Weights of k-points made consistent with text input
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10938 c92efa57-630b-4861-b058-cf58834340f0
2014-05-07 16:20:24 +00:00
baac8bdc73
Broadcast of xml input should be done, like broadcast ot text input,
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on intra_image_comm, not on world_comm
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10924 c92efa57-630b-4861-b058-cf58834340f0
2014-05-07 09:17:51 +00:00
0b865221ca
Yet another problem with k-points in xml input
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10923 c92efa57-630b-4861-b058-cf58834340f0
2014-05-07 08:47:32 +00:00
609524b7f5
One more problem (missing allocation) with k-points in xml input
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10922 c92efa57-630b-4861-b058-cf58834340f0
2014-05-07 06:14:24 +00:00
c24cee3ee6
Missing allocation was causing xml input to crash when reading k-points.
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Several unused or obsolete stuff removed.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10920 c92efa57-630b-4861-b058-cf58834340f0
2014-05-06 20:45:17 +00:00
b1fabb0fd9
- more clean-up about mp call without communicator
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10498 c92efa57-630b-4861-b058-cf58834340f0
2013-09-28 23:32:46 +00:00
d02bed64c7
Trying to figure out how to clean up the considerable mess with units ...
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Input is easier: stdin is fixed to 5 and is used only to read from stdin;
if a file is opened, either xml or text, a different unit "qestdin" fixed
to 9 is used. The above applies ONLY to codes reading either the xml input
file or the namelists+cards; all other read from unit 5 anyway, open unit 5
if reading from file. Shouldn't have any nonlocal consequences hopefully
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9932 c92efa57-630b-4861-b058-cf58834340f0
2013-02-04 21:42:18 +00:00
f65a9a8684
More cleanup of redundant units etc. I have left in place the possibility
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to open the xml file with a different unit from stdin, but it doesn't seem
to have any usefulness
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9850 c92efa57-630b-4861-b058-cf58834340f0
2013-01-23 20:33:33 +00:00
560b62dd40
Small bug fix, allocation needed in the new version.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9770 c92efa57-630b-4861-b058-cf58834340f0
2013-01-13 13:30:51 +00:00
945731859f
Hubbard_J for lda_plus_u_kind=0 is added.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9514 c92efa57-630b-4861-b058-cf58834340f0
2012-10-10 23:09:08 +00:00
8a2499e38d
More removal of obsolete variables
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8683 c92efa57-630b-4861-b058-cf58834340f0
2012-02-18 14:07:19 +00:00
f1b601a86a
More cleanup of unused variables
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8680 c92efa57-630b-4861-b058-cf58834340f0
2012-02-17 20:38:05 +00:00
2b1c3a67cf
Variable cell_symmetry removed. There is still a problem with electric fields.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8072 c92efa57-630b-4861-b058-cf58834340f0
2011-08-11 07:06:07 +00:00
1a9539465f
Unused variable removed
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7992 c92efa57-630b-4861-b058-cf58834340f0
2011-07-19 13:56:11 +00:00
78fd27ec7d
path units and files erased from io_files, if(tapos) return added to read_cards
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some aditional cleaning for neb purpose in Modules.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7331 c92efa57-630b-4861-b058-cf58834340f0
2010-12-20 22:14:44 +00:00
4e99df4e95
small modif to read_xml_cards , Simone Ziraldo
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7171 c92efa57-630b-4861-b058-cf58834340f0
2010-10-26 13:28:42 +00:00
123d45e8b8
added xml input + neb specific namelist (always inside input_parameters
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and read_namelist) in Modules.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7107 c92efa57-630b-4861-b058-cf58834340f0
2010-09-29 14:16:57 +00:00
0a418787fa
added xml file to dir modules. From Simone Ziraldo.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7060 c92efa57-630b-4861-b058-cf58834340f0
2010-09-01 14:32:52 +00:00
giannozz