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8902 Commits

Author SHA1 Message Date
dalcorso 9f7757fcb7 A few related instruction that build the small group of q collected in a 
separate routine.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9270 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-07 16:01:23 +00:00
dalcorso 77af502a28 Clean up: array irgq removed. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9269 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-07 15:49:31 +00:00
dalcorso 8582a1be2d Small change. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9268 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-07 14:52:42 +00:00
ccavazzoni ed050db6aa add few more digit to the charge density print-out format 
to avoid "***" in very large simulation (with more than 10K electrons)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9267 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-07 14:13:24 +00:00
dalcorso 8e0ce57a84 D3 was not working in parallel. Temporary fix. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9266 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-07 13:49:03 +00:00
ccavazzoni 19461e5a39 - updating of "bec" parallelized with OpenMP 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9265 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-07 11:15:09 +00:00
ccavazzoni fd5a97c4bd - adding digits to output formats to avoid *** in very 
large run (above 10K cores)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9264 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-07 10:52:39 +00:00
ccavazzoni 7f0ad1d65b - add few digits to the output energy format, to avoid "***" 
in very large runs



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9263 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-07 10:49:12 +00:00
dalcorso 71a4d99f03 Bug fix: A problem with phonon recover when the code stops at self-consistency. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9262 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-07 09:58:15 +00:00
ccavazzoni bad5b684c1 Parallelization: with extreme parallelism (10K procs or more), 
ensure that all band groups have the same lambda matrix, 
  in order to avoid weird numerical side effects.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9261 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-06 15:05:55 +00:00
sclauzer 55c0e244fa Fixing some problems in the copy of input files (lines were split at 80th character if using Intel MPI). 
I have assumed that a previous similar fix in Modules/open_close_input_file.f90 is fine.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9260 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-06 15:05:33 +00:00
dalcorso 7b49b32251 Small change in ph.x output. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9259 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-06 14:54:11 +00:00
dalcorso 419293460c Added a small script to run all phonon examples. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9258 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-06 14:42:33 +00:00
sclauzer 628df69f03 Small correction to the output. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9257 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-06 13:56:37 +00:00
oliviero bbbcab0790 small temporary commit on an environ related part 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9256 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-06 08:00:52 +00:00
dalcorso 5e78329f5e Added a small script to clean all phonon examples. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9255 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-06 07:43:52 +00:00
dalcorso ca138ce1bc Small corrections to the phonon user guide and additional info for 
image parallelization.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9254 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-05 12:54:42 +00:00
dalcorso f6559d9365 Added an example to illustrate the use of images in ph.x. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9253 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-05 12:39:44 +00:00
dalcorso ee3efbf909 Bug fix: ph.x with images was not working any more. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9252 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-05 09:39:33 +00:00
gborghi 703f80502e fixed a bug in subroutine zrep_matmul_drv, inside 
QE/Modules/ptoolkit.f90


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9251 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-03 12:57:35 +00:00
dalcorso 6f473f0b5c Small change. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9250 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-03 08:13:16 +00:00
dalcorso 45ffa4482d Added an example to show the use of symmetry for computing only a 
part of the dynamical matrix in ph.x.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9249 c92efa57-630b-4861-b058-cf58834340f0
 2012-08-02 12:48:33 +00:00
dalcorso af1ea44662 Problem fix: modenum /= 0 was not working any more with some point groups. 
Added an example of recover of ph.x with modenum /= 0.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9248 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-31 15:42:56 +00:00
dalcorso a6d9dcea0f make_depend updated. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9247 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-29 19:10:11 +00:00
dalcorso 7073169f3a Another small cleanup. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9246 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-29 08:11:43 +00:00
dalcorso df2efd733e Small cleanup. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9245 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-29 07:53:56 +00:00
dalcorso 425620bb80 Gamma/make.depend updated to recent changes. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9244 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-29 07:21:56 +00:00
dalcorso f33630f396 Bug fix: sometimes restart with lkpointdir=.false. was not working 
(courtesy of Iurii Timrov).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9243 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-29 06:48:26 +00:00
dalcorso 54079a4e61 Irreproducible -> irreducible in comments. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9242 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-28 15:57:56 +00:00
dalcorso 2466324571 Small correction to comments. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9241 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-28 14:24:50 +00:00
dalcorso 3cf985a644 Bug fix: a problem in the band plot for lines passing through points 
with different symmetry.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9240 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-28 14:13:44 +00:00
dalcorso 33b724aac3 Atomic weights updated to element 109. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9239 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-28 13:23:05 +00:00
giannozz 5aedeefd40 First batch of changes to make atomic positions in CP and in PW more 
similar: removed redundant variables, notably structures "atom_type"


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9238 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-26 16:00:04 +00:00
ccavazzoni 560d53e316 - new dependencies 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9237 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-26 15:45:12 +00:00
ccavazzoni 5bd3bac589 - new dependencies 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9236 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-26 15:44:17 +00:00
ccavazzoni 55990bc1a2 - new dependencies 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9235 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-26 15:44:01 +00:00
ccavazzoni d32152976f - new dependencies 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9234 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-26 15:43:44 +00:00
ccavazzoni 0229b041ca - new dependencies 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9233 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-26 15:41:07 +00:00
ccavazzoni 79bd936e5f - new dependencies 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9232 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-26 15:40:55 +00:00
ccavazzoni 9111e3e510 - new dependencies 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9231 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-26 15:40:42 +00:00
ccavazzoni 67f3adb4c8 - new dependencies 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9230 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-26 15:39:30 +00:00
ccavazzoni 8f45a57cd6 - new ortho row/col communicators to be used 
for lambda/bec linar algebra computations


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9229 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-26 15:37:23 +00:00
ccavazzoni 4e349ad7b6 - moving modules from PW to Modules in order to be used 
in CP as well.



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9228 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-26 15:35:28 +00:00
ccavazzoni 0b568ae27f - moving modules from PW to Modules in order to be used 
in CP as well.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9227 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-26 15:35:10 +00:00
ferretti 1be972be2a documentation about two new input variables in projwfc (lwrite_overlaps, lbonary_data) added. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9226 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-26 08:04:27 +00:00
marsamos 95ffa5a9d7 change in plugin URL accordin to qe-forge indexes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9225 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-26 07:49:39 +00:00
marsamos b21ad3e743 close brace missing in INPUT_BANDS.def 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9224 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-26 07:20:00 +00:00
marsamos 3b023a87cc plugin version changed to 5.0.1 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9223 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-26 07:09:26 +00:00
giannozz f9a403890f Correction to last commit: rw86 already contains Slater exchange 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9222 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-25 11:38:17 +00:00
dalcorso 496255951a With verbosity='high', the occupations are printed only when calculated. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9221 c92efa57-630b-4861-b058-cf58834340f0
 2012-07-25 08:55:25 +00:00