3ee0e520b6
More variable unification: module gvecs and gsmooth merged (new name: gvecs),
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module gvect, gvecp, reciprocal_vectors merged (new name: gvect)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7348 c92efa57-630b-4861-b058-cf58834340f0
2010-12-24 10:19:22 +00:00
08d96590f9
More merge of grid dimensions:
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1) variables nrxx, nr[123][x] moved from gvect to grid_dimensions
2) when the FFT descriptor, fdfftp, is presewnt, values contained
in the descriptor are used instead
Beware unintended side effects.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7167 c92efa57-630b-4861-b058-cf58834340f0
2010-10-26 08:28:22 +00:00
a2b5ab5e50
Minor partial cleanup. Many routines declared unused variables. Many others
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could be cleaned.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5445 c92efa57-630b-4861-b058-cf58834340f0
2009-02-25 15:58:53 +00:00
34b5009948
Better workaround for clean_pw
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5205 c92efa57-630b-4861-b058-cf58834340f0
2008-09-19 09:53:11 +00:00
e987e641cc
New options for Berry's phase electric field.
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Now the field can be defined on an arbitrary direction.
P.U.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4968 c92efa57-630b-4861-b058-cf58834340f0
2008-06-09 16:43:53 +00:00
accd29d96e
Now the ionic polarization when a Berry's phase electric field
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is switched on is correctly reported, and the total energy
contais the electric field contribution.
Structural relaxations at fixed cell are possible.
P.U.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4632 c92efa57-630b-4861-b058-cf58834340f0
2008-01-17 11:48:49 +00:00
9349f84e21
Added US forces with Berry's phase electric field
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Corrected bug in NC forces with Berry's phase electric field.
P.U.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4564 c92efa57-630b-4861-b058-cf58834340f0
2007-12-27 17:48:29 +00:00
77aec8c1f1
Now Berry's phase electric fields work also in parallel
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for gdir == 1 and gdir ==2
P.U.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4351 c92efa57-630b-4861-b058-cf58834340f0
2007-10-17 19:12:51 +00:00
giannozz