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159 Commits

Author SHA1 Message Date
giannozz c9ef03d021 Verbosity control merged between PW and CP; removed undesired dependency of 
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 
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 
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 
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 
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 
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 
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 
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 
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 
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 
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. 
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, 
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 
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 
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 
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 
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 
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 
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 
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" 
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 
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 
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 
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 
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 
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. 
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 
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 
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 
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 
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" 
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 
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 
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 
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 
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 
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 
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" 
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 
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 
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 
(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 
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 
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 
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 
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
giannozz 976fdf6f4e More minor cleanup (this time "harmless", not "harmful"!) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6123 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-09 18:53:05 +00:00
giannozz fcb09dd617 More initialization cleanup: clock and stack initialization moved into 
environment_start; a few useless wrappers removed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6115 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-08 10:11:24 +00:00
giannozz 805b860d62 Merge of initial printout between CP and PW: CPV/environment.f90 moved 
to Modules/environment.f90 and generalized to PW and other codes.
PW/startup.f90 is kept as a wraper for now. The initial message in CP
looks now like the one in PW (please check if it satisfactory). The
compilation date has disappeared from info printed by CP: was it useful?
Makefiles and make.depends updated. ld1 does not depend any longer upon
files in PW/ . Miscellaneous cleanup.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6111 c92efa57-630b-4861-b058-cf58834340f0
 2009-11-06 17:28:19 +00:00
giannozz 6444b26027 A few things done (and a test) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6058 c92efa57-630b-4861-b058-cf58834340f0
 2009-10-20 14:30:03 +00:00