68b075c1ae
Cleanup: pwcom no longer used in PP/
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qgm is now a local variable as it should be
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@867 c92efa57-630b-4861-b058-cf58834340f0
2004-05-08 10:24:24 +00:00
aef6ec462c
Introduced variables for spin-orbit support. Changes on these
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routines are due to the fact that dvan becomes spin dependent and has
an additional index.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@839 c92efa57-630b-4861-b058-cf58834340f0
2004-04-30 08:51:31 +00:00
d69e112706
More PP cleanup
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@828 c92efa57-630b-4861-b058-cf58834340f0
2004-04-28 10:25:36 +00:00
764ce7f663
References to brilz replaced everywhere by cell_base.
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There are still references to pwcom: please do not use pwcom in new code !!!
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@760 c92efa57-630b-4861-b058-cf58834340f0
2004-04-02 10:30:15 +00:00
f10d5b1866
LDA+U forces and stress are now much faster (yet not optimal)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@517 c92efa57-630b-4861-b058-cf58834340f0
2004-01-24 14:44:20 +00:00
0b1a5c9fd8
Extensive module cleanup: DP moved from wrong place (parameters) to the
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correct place (kinds); module "varie" replaced by "control_flags" (not
yet in pwcom, though) - many many files changed.
64-bit cpus (Opteron, maybe Itanium) should now work if __LINUX64 is defined
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@513 c92efa57-630b-4861-b058-cf58834340f0
2004-01-23 15:08:03 +00:00
9c66ff989f
machine.h: #define ZHETRD ZHETRD confuses pgi compiler
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Once again: case of local potentials only (H) fixed
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@501 c92efa57-630b-4861-b058-cf58834340f0
2004-01-21 17:19:30 +00:00
dc7b409b44
cleanup
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@492 c92efa57-630b-4861-b058-cf58834340f0
2004-01-19 21:05:26 +00:00
0c81c4f2c3
In allocate_nlpot arrays ns and nsnew are allocated also when lda_plus_u = .FALSE.
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(see comment at lines 98-100 ).
In clean_pw deallocation of g has been added.
C.S.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@342 c92efa57-630b-4861-b058-cf58834340f0
2003-10-28 10:28:16 +00:00
319ae12049
sp3 fix (allocation with zero length). Manual updates.
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Gamma: fixed occupations, electric fields, cleanup.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@289 c92efa57-630b-4861-b058-cf58834340f0
2003-08-21 15:14:22 +00:00
0deeeaba5b
30 Jul 2003 indexing of the occupation matrices (ns,nsnew, etc) used in
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LDA+U has been redefined in a more natural order:
ns(na,is,ldim,ldim) -> ns(ldim,ldim,is,na)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@281 c92efa57-630b-4861-b058-cf58834340f0
2003-07-31 12:54:09 +00:00
5cfeb5079b
10 feb 2003 lda+u stuff modified in order to work also for non-d
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localized orbitals. Hubbard_l=0,1,2,3 are now possible.
It has been tested that calculations done for Hubbard_l=2
are reproduced. More testing on non-d material needed.
SdG + Gabriele Balducci
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@57 c92efa57-630b-4861-b058-cf58834340f0
2003-02-10 08:58:33 +00:00
d852392cab
module allocate, calls to mallocate, mfree removed
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pointers replaced by allocatable whenever possible
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@56 c92efa57-630b-4861-b058-cf58834340f0
2003-02-07 16:04:36 +00:00
26226763b2
pgi fixes, output of examples updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@53 c92efa57-630b-4861-b058-cf58834340f0
2003-02-06 18:28:02 +00:00
ac9f2144c0
O-sesame
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-19 21:58:50 +00:00
giannozz