giannozz
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6b157e3161
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Added the (undocumented) possibility to read the cutoff from pseudopotential
files. For future usage, with verified and certified pseudotentials
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11790 c92efa57-630b-4861-b058-cf58834340f0
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2015-10-19 19:49:51 +00:00 |
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giannozz
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e4d021462f
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There was no check in CP on unimplemented PAW!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11575 c92efa57-630b-4861-b058-cf58834340f0
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2015-06-12 15:29:02 +00:00 |
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giannozz
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144abd2db2
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Added support for analytical GTH PPs, courtesy of Sebastiano Caravati
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11573 c92efa57-630b-4861-b058-cf58834340f0
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2015-06-12 08:24:39 +00:00 |
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dalcorso
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ef2564d4cc
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Bug fix: a wrong communicator.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10682 c92efa57-630b-4861-b058-cf58834340f0
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2014-01-13 10:08:27 +00:00 |
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giannozz
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4bf4e885e1
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There are two copies of nspin, one in electrons_base for CP and one in
lsda_mod for PW! for TS, nspin is obtained from the charge density
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10638 c92efa57-630b-4861-b058-cf58834340f0
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2013-12-12 21:01:15 +00:00 |
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ccavazzoni
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288ebfcc42
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- more implicit world communicator clean-up
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10522 c92efa57-630b-4861-b058-cf58834340f0
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2013-10-09 08:17:40 +00:00 |
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giannozz
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4a6d178834
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Misspells + minor updates to release-notes (including one announced but not
yet committed fit)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8788 c92efa57-630b-4861-b058-cf58834340f0
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2012-03-14 20:10:06 +00:00 |
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marsamos
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c094c603a7
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default values for mpime neb_comm in neb.f90 where missing. deallocate error with g95 in read_pseudo for msh array solved with an if allocated
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8324 c92efa57-630b-4861-b058-cf58834340f0
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2011-12-12 15:33:48 +00:00 |
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giannozz
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1e2dde0f84
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Nonstandard syntax fixed
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8120 c92efa57-630b-4861-b058-cf58834340f0
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2011-08-29 14:06:12 +00:00 |
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giannozz
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84b3694fdf
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Printout and check while reading pseudppotentials in CP re-instated
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8060 c92efa57-630b-4861-b058-cf58834340f0
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2011-08-08 08:44:31 +00:00 |
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ccavazzoni
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c342eb54fd
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maybe okvan = true when nvb > 0 and not nvb > 1
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8058 c92efa57-630b-4861-b058-cf58834340f0
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2011-08-07 22:36:45 +00:00 |
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giannozz
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8ccaa62027
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Merged PW and CP versiobs of read_pseudo.f90. A few printouts and checks
previously made in CP are still missing
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8057 c92efa57-630b-4861-b058-cf58834340f0
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2011-08-07 19:37:01 +00:00 |