473a19205a
All references to EE/ subdirectory and to libraries in Multigrid/ removed.
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Calls to variables and routines in EE/ commented, for the time being.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7226 c92efa57-630b-4861-b058-cf58834340f0
2010-11-18 15:49:00 +00:00
14db1c13a1
NEB wasn't working any longer because of missing references to metadyn modules
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in routine compute_fes_grads, no longer used - removed with calling routine
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7223 c92efa57-630b-4861-b058-cf58834340f0
2010-11-17 15:46:00 +00:00
a1a04a72c2
neb has been adapted to changes in stop_run.... Now
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stop_run_path calles close_files ... NEB is still working.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7196 c92efa57-630b-4861-b058-cf58834340f0
2010-11-05 17:06:53 +00:00
c460bc9d83
Fix 'make depend' (N. Nemec)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7190 c92efa57-630b-4861-b058-cf58834340f0
2010-11-03 12:39:51 +00:00
a4a0b23e1b
neb working also restart. To be tested in parallel. To be improved anyway.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7182 c92efa57-630b-4861-b058-cf58834340f0
2010-11-01 21:02:42 +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
e3c7793644
I forgot in yesterday commit to add set_defaults in NEB. The name is
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not realy apropriated as set defaults contains lscf=.true. etc
for setting control_flags for pw. Let's see later.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7112 c92efa57-630b-4861-b058-cf58834340f0
2010-09-30 07:44:00 +00:00
8dc65fa2e9
some modif, now neb reads its own namelist ... working apart tcpu.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7111 c92efa57-630b-4861-b058-cf58834340f0
2010-09-29 14:28:11 +00:00
059309ff56
"make clean" remove neb.x
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7077 c92efa57-630b-4861-b058-cf58834340f0
2010-09-09 19:15:17 +00:00
870841690f
init cleaning of input.f90 --> ioneb in dir NEB. Example17 is still working
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but tcpu is -1.0
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7068 c92efa57-630b-4861-b058-cf58834340f0
2010-09-02 10:10:58 +00:00
5db6a4ce74
path related routines in pwtools moved to NEB dir
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7043 c92efa57-630b-4861-b058-cf58834340f0
2010-08-31 03:22:54 +00:00
64179212c8
Fixed order of linking
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7041 c92efa57-630b-4861-b058-cf58834340f0
2010-08-30 13:07:36 +00:00
fc60405e72
add neb files to NEB dir (all from original path files)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7037 c92efa57-630b-4861-b058-cf58834340f0
2010-08-30 12:11:47 +00:00
giannozz