915187a507
Testing a variable (vdw_table_name) that may have never been initialized
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doesn't seem to me such a good idea
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11036 c92efa57-630b-4861-b058-cf58834340f0
2014-06-07 13:31:10 +00:00
1c47b08a52
Problem with postprocessing and nonlocal fnctional rVV10 wasn't yet solved
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by yesterday's commit
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11035 c92efa57-630b-4861-b058-cf58834340f0
2014-06-07 13:13:54 +00:00
5582edc5ea
Erroneous error message fixed
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11029 c92efa57-630b-4861-b058-cf58834340f0
2014-06-06 10:40:37 +00:00
f0d09c3bfa
- rVV10 ported to the main trunk. The corrisponding kernel
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table can be generated, energy&potential and stress added
to the main drivers
- funct.f90 modified to accomodate the rVV10 and to clean
up new addition for VDW-DF3 and VDW-DF4 (new GGA-NL combination,
not new NL functionals)
- nspin=1 case added for NL functionals, both for vDW-DF and rVV10
*still to test*
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10591 c92efa57-630b-4861-b058-cf58834340f0
2013-11-08 10:56:58 +00:00
2466212628
Fixed inconsistencies in comments regarding equation references to the vdW-DF FFT Soler method
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9678 c92efa57-630b-4861-b058-cf58834340f0
2012-11-29 20:30:38 +00:00
08e596df27
Fixed a bug where the name of the kernel table was cleared during NEB run
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9137 c92efa57-630b-4861-b058-cf58834340f0
2012-06-28 21:22:18 +00:00
8708276143
Fixed a bug regarding multiple vdW kernel allocation in NEB code
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8950 c92efa57-630b-4861-b058-cf58834340f0
2012-05-04 16:25:20 +00:00
f83cfca2a0
open_input_file modified to automatically detect xml. There is no nedd
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for arg -xmlinput now.
all routines calling find_free_unit or trimcheck have been
modified.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7926 c92efa57-630b-4861-b058-cf58834340f0
2011-07-04 15:27:16 +00:00
1f6cc77656
Moved vdw-DF files from PW to Modules
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7710 c92efa57-630b-4861-b058-cf58834340f0
2011-04-28 09:09:28 +00:00
giannozz