8789e4bbb9
Minor updates to documentation
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11016 c92efa57-630b-4861-b058-cf58834340f0
2014-05-30 07:42:46 +00:00
09ffca020d
Branch espresso-datafile merged back into trunk
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10730 c92efa57-630b-4861-b058-cf58834340f0
2014-02-05 21:37:36 +00:00
0a56d290f8
Minor updates to documentation
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10678 c92efa57-630b-4861-b058-cf58834340f0
2014-01-12 18:20:41 +00:00
a41ac990cf
Misc minor corrections + compilation problem introduced in recent commit
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9733 c92efa57-630b-4861-b058-cf58834340f0
2012-12-21 17:04:55 +00:00
ce2e466570
Documentation updated with mention of new contributions and acknowledgment of
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new contributors (the latter should actually do the job, but since they don't,
I do: please verify if what I wrote is sufficient and correct)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9574 c92efa57-630b-4861-b058-cf58834340f0
2012-10-24 15:11:29 +00:00
866702e9bf
Minor changes: source "normalization", documentation
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9411 c92efa57-630b-4861-b058-cf58834340f0
2012-09-05 20:19:51 +00:00
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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