giannozz
6fbe035be4
Very minor corrections (misspells etc)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8599 c92efa57-630b-4861-b058-cf58834340f0
2012-02-10 13:19:37 +00:00
giannozz
f243ed434b
Minor updates
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8538 c92efa57-630b-4861-b058-cf58834340f0
2012-01-27 16:03:03 +00:00
giannozz
bbc4bdec01
Removed (again) masses in a.u. from global variables. BEWARE: I haven't
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yet noticed any problem, but there will be for sure a few exotic
cases that will have to be fixed
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8133 c92efa57-630b-4861-b058-cf58834340f0
2011-08-31 19:49:28 +00:00
giannozz
85dabfd46c
Fixed compilation problem in read_file (sorry). The solution isn't completely
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satifactory, though. Routines cubicsym and hexsym merged into a single reoutine
set_sym_bl replacing the current one: there is no need to specify whether the
lattice is "cubic" or "hexagonal". Input variable symm_type will disappear (as)
soon (as I am sure that everything works)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8068 c92efa57-630b-4861-b058-cf58834340f0
2011-08-10 07:18:29 +00:00
giannozz
c9ef03d021
Verbosity control merged between PW and CP; removed undesired dependency of
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xc_vdw_DF on input_parameters
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8054 c92efa57-630b-4861-b058-cf58834340f0
2011-08-06 08:43:02 +00:00
marsamos
61e71f8181
added exx part to TODO list
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7955 c92efa57-630b-4861-b058-cf58834340f0
2011-07-08 10:15:51 +00:00
giannozz
a6dd5fd06b
More things TODO
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7932 c92efa57-630b-4861-b058-cf58834340f0
2011-07-04 17:14:29 +00:00
giannozz
fd8dcc82b1
Removal of obsolete references to cvs
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7919 c92efa57-630b-4861-b058-cf58834340f0
2011-06-30 15:29:11 +00:00
giannozz
409cee0392
Minor updates to documentation
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7723 c92efa57-630b-4861-b058-cf58834340f0
2011-04-28 15:24:07 +00:00
giannozz
478c554435
Minor updates
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7646 c92efa57-630b-4861-b058-cf58834340f0
2011-04-01 06:43:03 +00:00
giannozz
c7589301f7
Minor updates to TODO
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7630 c92efa57-630b-4861-b058-cf58834340f0
2011-03-28 19:56:53 +00:00
giannozz
bc8d43a62e
Minor update of the TODO list
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7495 c92efa57-630b-4861-b058-cf58834340f0
2011-02-13 14:39:47 +00:00
giannozz
33ffd12809
Updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7431 c92efa57-630b-4861-b058-cf58834340f0
2011-01-22 14:37:06 +00:00
giannozz
a99cb77dbe
Minor updates
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7339 c92efa57-630b-4861-b058-cf58834340f0
2010-12-21 17:36:32 +00:00
giannozz
58c9f19822
Minor updates
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7299 c92efa57-630b-4861-b058-cf58834340f0
2010-12-11 14:48:31 +00:00
giannozz
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
giannozz
ad6940b7cd
Stress with spin wasn't working due to a misplaced check. Release-notes,
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TODO, make.depends updated
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7211 c92efa57-630b-4861-b058-cf58834340f0
2010-11-13 08:38:25 +00:00
giannozz
9299c69f57
More things TODO
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7205 c92efa57-630b-4861-b058-cf58834340f0
2010-11-10 16:55:17 +00:00
giannozz
ea638c4ff0
More things TODO
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7174 c92efa57-630b-4861-b058-cf58834340f0
2010-10-27 08:15:46 +00:00
giannozz
69b734814f
rgen.f90 moved from PW/ to flib/. This should solve the problem of circular
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dependencies between Modules/ and PW/. Other problems remain, though (see TODO)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7157 c92efa57-630b-4861-b058-cf58834340f0
2010-10-20 15:07:31 +00:00
giannozz
dc2112ed09
Updated list of things TODO
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7126 c92efa57-630b-4861-b058-cf58834340f0
2010-10-08 16:19:15 +00:00
giannozz
b61ee3afa0
Updated list of things to be done
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7120 c92efa57-630b-4861-b058-cf58834340f0
2010-10-07 15:03:14 +00:00
giannozz
62e8c06cc5
Updated list of things to be done
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7100 c92efa57-630b-4861-b058-cf58834340f0
2010-09-27 07:33:45 +00:00
giannozz
399faf3ccf
Update + prova
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7094 c92efa57-630b-4861-b058-cf58834340f0
2010-09-20 10:17:55 +00:00
giannozz
8ca288e338
More minor changes - version number changed to "> 4.2"
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7051 c92efa57-630b-4861-b058-cf58834340f0
2010-08-31 13:17:07 +00:00
giannozz
e1e66275d7
More things to do
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6989 c92efa57-630b-4861-b058-cf58834340f0
2010-08-18 14:40:24 +00:00
giannozz
169c41c59f
Updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6976 c92efa57-630b-4861-b058-cf58834340f0
2010-08-17 16:24:15 +00:00
marsamos
ac12e81c48
TODO list updated with P. Giannozzi
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6859 c92efa57-630b-4861-b058-cf58834340f0
2010-06-24 14:12:13 +00:00
giannozz
e61da95858
Documentation updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6847 c92efa57-630b-4861-b058-cf58834340f0
2010-06-18 08:38:39 +00:00
giannozz
4d6bd87202
Minor documentation update
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6831 c92efa57-630b-4861-b058-cf58834340f0
2010-06-11 14:41:31 +00:00
giannozz
80d46b8c35
Missing deallocation was causing a crash of cp.x in NEB calculations.
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By the way: array step_pen should NOT be allocated except when used
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6792 c92efa57-630b-4861-b058-cf58834340f0
2010-05-26 10:38:03 +00:00
giannozz
9e313720bc
Misc small corrections/updates/additions
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6779 c92efa57-630b-4861-b058-cf58834340f0
2010-05-20 13:20:32 +00:00
giannozz
83bbb1d211
Obsolete and confufing variables iq* removed from phonon. Misc cleanup
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of unused variables, spelling errors, etc.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6772 c92efa57-630b-4861-b058-cf58834340f0
2010-05-17 11:21:25 +00:00
giannozz
d7b3709de6
More cleanup of the documentation
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6691 c92efa57-630b-4861-b058-cf58834340f0
2010-05-01 21:13:38 +00:00
giannozz
9de143a9d9
Minor updates to documentation
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6676 c92efa57-630b-4861-b058-cf58834340f0
2010-04-28 18:52:18 +00:00
giannozz
015ced7203
More occurrences of nonstandard forms for "Quantum ESPRESSO"
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6618 c92efa57-630b-4861-b058-cf58834340f0
2010-04-12 19:20:14 +00:00
giannozz
f3d9019828
Misc cleanup of incorrect calls and uninitialized variables
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6567 c92efa57-630b-4861-b058-cf58834340f0
2010-03-30 07:16:00 +00:00
giannozz
ca98b5a370
Updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6561 c92efa57-630b-4861-b058-cf58834340f0
2010-03-27 14:25:37 +00:00
giannozz
102b7d2c8c
New ggen by Norbert verified and re-commited; useless re-ordering
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removed from CP as well; redundant sorting routine kb07ad_cp90 removed;
routines sort_gvec moved into cp_fpmd.f90, together with the other
G-vector related routines taht shlould one day merged with those of PW
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6474 c92efa57-630b-4861-b058-cf58834340f0
2010-03-04 14:38:48 +00:00
giannozz
25d440a045
TODO updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6406 c92efa57-630b-4861-b058-cf58834340f0
2010-02-13 11:53:29 +00:00
giannozz
512caf6a91
More things to do
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6364 c92efa57-630b-4861-b058-cf58834340f0
2010-02-07 06:36:34 +00:00
giannozz
5e9087287d
startingwfc='atomic+random' made the default instead of 'atomic', which
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seems to cause trouble quite often
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6317 c92efa57-630b-4861-b058-cf58834340f0
2010-01-26 11:48:13 +00:00
giannozz
cbe390bdc2
More instances of nonstandard forms for "Quantum ESPRESSO"
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6304 c92efa57-630b-4861-b058-cf58834340f0
2010-01-18 13:46:16 +00:00
giannozz
a57597c9c6
Fixed compilation problem in gipaw. Reduntant "trnvect" routine replaced
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by "cryst_to_cart" (pelase check for unintended side effects)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6303 c92efa57-630b-4861-b058-cf58834340f0
2010-01-16 06:43:54 +00:00
giannozz
bd651b108c
Better (?) algorithm for G-space symmetrization
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6264 c92efa57-630b-4861-b058-cf58834340f0
2010-01-06 16:54:57 +00:00
giannozz
315487eef5
Parallel distributed reciprocal-space symmetrization. Not a big deal
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(large system have seldom symmetries) and not a big effort either (but
the variable-cell case was really nasty, due to the loss of G-vector
ordering). Currently the new routines are hidden into module symme and
called by wrappers that make it simple to revert to the old algorithm.
It works for all examples in tests/ in both serial and parallel execution,
but needs real-life testing. In the noncolinear case the results seem to
be invariant with respect to usage of S or S^-1 to rotate the magnetization,
so more testing (or a more reliable theory) is needed.
For the time being, it works only for PW and (untested) PP. PHonon etc
still use the old-fashioned real-space symmetrization.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6261 c92efa57-630b-4861-b058-cf58834340f0
2009-12-22 17:01:28 +00:00
giannozz
197f6e7964
Configure cleanup and simplification. The unthreaded verison of MKL is
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now linked by default. Should work with recent versions of MKL as well.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6251 c92efa57-630b-4861-b058-cf58834340f0
2009-12-15 12:35:55 +00:00
giannozz
c0356e87a8
All remains of obsolete stm_wfc_matching option removed, documentation updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6242 c92efa57-630b-4861-b058-cf58834340f0
2009-12-12 09:50:13 +00:00
giannozz
a00e38c661
Documentation update
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6234 c92efa57-630b-4861-b058-cf58834340f0
2009-12-04 16:23:17 +00:00
giannozz
abb9182ba8
Variable 'multiplicity' removed from input
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6214 c92efa57-630b-4861-b058-cf58834340f0
2009-11-24 09:10:27 +00:00