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Author SHA1 Message Date
giannozz 051cb2e828 Subroutines gen_us_dij and gen_us_vkb0, apparently used only in pw2gw, 
appended to PP/pw2gw.f90


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7383 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-05 14:37:38 +00:00
giannozz 773627e7ae Incorrect call to "errore" 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7382 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-05 14:34:04 +00:00
ccavazzoni 68cab7dbae - CPV module cdvan removed 
- more cleanups


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7381 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-05 08:54:54 +00:00
ccavazzoni 86e6932a4c - array dbeta moved to the same module of array beta 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7380 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-05 08:53:01 +00:00
giannozz ab864207ac a) a module displaced from Modules/ to CPV/ 
b) the fix I introduced some time ago to avoid keeping a large and non
distributed array mill_g wasn't very smart and likely electric fields in
CP were no longer working in CP
c) Misc. cleanup in view of some more CP-PW merge in G-vectors


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7379 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-04 18:45:48 +00:00
ccavazzoni ec42061278 - some cleanup and renaming 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7378 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-03 19:24:59 +00:00
ccavazzoni 1cc54bb235 - new dependencies 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7377 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-03 17:18:27 +00:00
ccavazzoni 9b0453df25 - a lot of changes for band parallelization 
- old variables substituted by transition variables,
  eventually to be renamed as the old one, when transition will be over
- All array now are distributed across one or more processor groups

Note that **  NOW CPV IS almost MEMORY BOTTLENECK FREE **

Warning, not all functionalites have been tested, CPV with band distribution
should be considered in ALPHA testing.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7376 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-03 09:37:27 +00:00
ccavazzoni d0a77c260a - transitional variables for band parallelization in CPV 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7375 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-03 09:29:52 +00:00
ccavazzoni 996ec7df4c - more variables and function for band parallelization in CPV 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7374 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-03 09:28:53 +00:00
ccavazzoni 6254067ddb - adding function to sum up 5d arrays 
- removing useless profiling stuff


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7373 c92efa57-630b-4861-b058-cf58834340f0
 2011-01-03 09:27:49 +00:00
dalcorso 5aab54b1d2 Completed the substitution nrxx -> dfftp%nnr , nrxxs -> dffts%nnr in the 
phonon code.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7372 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-31 13:18:20 +00:00
dalcorso 792f15fbd8 Compilation problems after recent commits. Postprocessing codes were not 
working any more.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7371 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-31 09:44:18 +00:00
giannozz 7dc11a6829 More minor CP-PW harmonization 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7370 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-29 20:36:15 +00:00
giannozz d8953d8d5f Some cleanup, nothing substantial. Removed "local" dimensions of the grid 
that seemed to me redundant


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7369 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-29 17:56:40 +00:00
dalcorso a0f7ba8052 Minor cleanup. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7368 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-29 16:13:41 +00:00
dalcorso c95fec6551 Small change. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7367 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-29 16:04:49 +00:00
dalcorso 80548c0caa Bug fix: forces in the spin-orbit case were not accurate. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7366 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-29 15:59:28 +00:00
giannozz 9a3778f062 More PW-CP merge: data_structure => pstickset (printout still to be fixed) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7365 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-29 11:29:27 +00:00
ccavazzoni 39e0a921cd - more band parallelization 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7364 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-29 00:18:33 +00:00
ccavazzoni a24e8e9de9 - bug fix, band parallelization 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7363 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-29 00:16:58 +00:00
ccavazzoni 1c6ddb57e9 - new variables for band parallelization 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7362 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-29 00:16:26 +00:00
giannozz f4c60249fe More CP cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7361 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-28 20:25:38 +00:00
giannozz 7d93133797 ecutrho wasn't properly reprinted in some cases because not initialized 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7360 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-28 15:37:25 +00:00
giannozz 29c089b95a Calculation of FFT grids in PW and CP merged. Due to the slight difference 
between the current and previous algorithm, in some cases slightly different
grids could result. The current algorithm should be more accurate.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7359 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-28 13:54:01 +00:00
giannozz aacc332b00 Simplification of FFT grid setup - beware unintended side effects 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7358 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-28 11:45:56 +00:00
ccavazzoni 03d0ae80a4 - starting parallelization over bands 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7357 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-28 00:18:50 +00:00
ccavazzoni e3e253d203 - adding varaibles to manage band group 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7356 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-28 00:16:27 +00:00
ccavazzoni ccae7894bc - added subroutine: get_arg_nbgrp 
to read infos about the number of band groups


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7355 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-28 00:15:45 +00:00
giannozz 75da20b5f6 Minor simplification and cleanup 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7354 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-27 21:10:02 +00:00
giannozz c078c7bcd0 SmallBox-related variables moved to a separate module; some cleanup. 
Preliminary to more CP-PW merge operations


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7353 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-27 17:44:01 +00:00
giannozz 82c310050a Variables related to "small boxes" moved out of general modules into a 
specific module CPV/boxgrid.f90. Some misc cleanup.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7352 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-27 17:33:53 +00:00
ccavazzoni a4656b3937 - Introducing new mixed bands/g-vectors parallelization scheme. 
For the time being I used "image" group to keep the
  changes to the source as small as possible.
  Moreover I'm working only on CPV, since I know it much
  better than PW, but the scheme is general and once it has
  been proven useful, it can be ported to PW as well.
  This parallelization should be useful when using thousands
  of processors with large systems, eg. when most of the
  time is spent in FFT communications, or when there are
  to few g-vectors for each processor.
  In the limit of full band parallelization (only band distributed,
  bat not g-vectors) it should be useful also for GPU parallelization
  (to be proven...)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7351 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-27 08:57:52 +00:00
giannozz c9598d12e9 Comments updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7350 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-24 10:59:19 +00:00
giannozz 956e5fb6cc ...and of course I forgot something 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7349 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-24 10:23:23 +00:00
giannozz 3ee0e520b6 More variable unification: module gvecs and gsmooth merged (new name: gvecs), 
module gvect, gvecp, reciprocal_vectors merged (new name: gvect)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7348 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-24 10:19:22 +00:00
giannozz e03f9c39e5 More CP-PW merge of variables: ei[123] (CP) replaced by eigts[123] PW. 
The latter are in module reciprocal_vectors. Old unused vdw code removed.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7347 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-23 17:35:05 +00:00
giannozz bce1b0901b More minor variable name harmonization 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7346 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-23 11:27:11 +00:00
giannozz f721bfb619 Bad changes slipped in yesterday's commit 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7345 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-23 07:33:00 +00:00
giannozz 1ccb802f4a Forgotten in previous commit 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7344 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-22 22:15:03 +00:00
giannozz 2f873bdd2c More PW-CP merge: variable gl in CP defined as pointer (not actually used, 
I think) so that it can be used in PW as well (there is some obscure trick
requiring it to be defined as a pointer)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7343 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-22 22:14:39 +00:00
giannozz 7980bfd169 I forgot one directory in previous commit 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7342 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-22 21:45:34 +00:00
giannozz df160c95f3 Variable ecutwfc moved from "gvect" to "wvfct" 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7341 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-22 21:44:25 +00:00
giannozz fb22f8e88e More minor variable unification 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7340 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-21 17:38:19 +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 b3efe01118 Erroneous error 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7338 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-21 17:29:20 +00:00
giannozz bfdcc388fe Format not appropriate for > 100 atoms, extended (courtesy o Roman 
Racoules)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7337 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-21 15:19:08 +00:00
giannozz c2efaf16e9 Unexpected side effect of one of yesterday's changes: variable-cell relax 
no longer working. Reverted pending further meditation


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7336 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-21 08:17:12 +00:00
marsamos 2409434097 erased some write(0,*) that I added for debug on pwscf.f90 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7335 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-20 22:20:01 +00:00
marsamos e1f13d3738 added io files for neb. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7334 c92efa57-630b-4861-b058-cf58834340f0
 2010-12-20 22:18:50 +00:00