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756 Commits

Author SHA1 Message Date
giannozz 926208f903 Support for HP 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@563 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-05 17:23:13 +00:00
giannozz c8ef6fbe93 Tabs 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@562 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-05 17:22:23 +00:00
giannozz 99a4197ee5 cleanup: tabulators, "oppenhimer"!!! 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@561 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-05 16:41:36 +00:00
cavazzon 7aca5c6a92 Cray compiler directive 
!$DIRS ...
enclosed in
#ifdef __CRAY
#endif


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@560 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-05 13:18:10 +00:00
sbraccia 1a1a14859f Fixed a bug in the parallel version of neb (a bcast was missing). 
This and a previos bug have also been fixed in the "FPMD" version of neb routines.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@559 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-04 15:34:42 +00:00
degironc c954c73477 4 feb 2004 D3 code updated to work with max_irr_dim != 3, some cleanup. 
D3example added. (Gernot Deinzer)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@558 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-04 11:06:45 +00:00
giannozz 6db3754d2e More minor corrections 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@557 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-03 14:55:17 +00:00
sbraccia a763e499d1 make tar was not working. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@556 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-03 14:12:23 +00:00
giannozz 47896f4376 printout of cell parameters corrected in PW/output_tau.f90, 
failed example replaced

Qualcuno puo' girare l'esempio 12 e sostituirlo? a me non gira


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@555 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-03 13:50:14 +00:00
giannozz f1d5346afd oops.. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@554 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-03 12:20:11 +00:00
giannozz 1286ba43d1 Documentation updated, some changes to output in dynamics and in summary 
as requested by Tone - examples updated with the exception of example12
(please verify if they are ok). Version number updated to 2.0 .
configure => configure.old, configure.new => configure


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@553 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-03 12:08:55 +00:00
ballabio 1bf1efa138 fixed double linking of ../PW/cdiaghg.o [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@552 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-03 11:57:05 +00:00
profeta e8dae3eee7 Add pw2casino. A postprocess to create a file suitable for casino QMC software. 
the input nameliste should only contains prefix :
&inputpp; prefix='al'  /
this version should only work in serial, parallel not tested.
MP


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@551 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-03 11:25:44 +00:00
sbraccia 16c2bc9d49 Cleanup. Added some experimental stuff (not compiled if __LANGEVIN is not definded). 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@550 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-03 10:22:14 +00:00
sbraccia 67f0dce33b miscellany removed from the Makefile 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@549 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-02 17:42:39 +00:00
sbraccia 8421e2e93e Cleanup: Module miscellany is no longer needed. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@548 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-02 17:35:02 +00:00
sbraccia d674eaaa72 Removed all references to miscellany. basic_algebra_routines and parser are used instead. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@547 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-02 17:31:15 +00:00
sbraccia 424e28d6c1 Function int_to_char moved from miscellany to parser. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@546 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-02 17:25:03 +00:00
degironc d837d5d8b0 *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@545 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-02 10:56:17 +00:00
sbraccia 7f6fb16764 Cleanup. Restored the check on diagonalization also at the first scf iteration. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@544 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-02 10:38:41 +00:00
degironc 87200cf3b8 2 feb 2004 projwfc works also with the gamma_only version (Guido Fratesi) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@543 c92efa57-630b-4861-b058-cf58834340f0
 2004-02-02 08:31:34 +00:00
giannozz 8867d0c47e Makefiles updated after last changes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@542 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-30 10:08:32 +00:00
giannozz 4f5e3c0045 Changes in "memory" and in "vcsubs" to prevent overflow 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@541 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-29 17:10:12 +00:00
sbraccia adc73f4319 Changed some variable names to avoid ifc 8.0 complainings. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@540 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-29 12:32:52 +00:00
sbraccia 2b7ab20042 Fixed a serious bug in module basic_algebra_routines. 
Now the "BLAS" version of this module should work fine on sp4 too.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@539 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-29 10:03:08 +00:00
giannozz 5c6bba2639 Workaround in PW/h_psi.f90 for ifc v.8 (works, only pwcond doesn't) 
Manual updated, example6/run_example modified to prevent SP4 weirdness
Empty workspace module removed. Misc cleanup.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@538 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-28 18:14:17 +00:00
sbraccia 1426b840a9 Fixed a bug in the restart mode of neb. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@537 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-28 15:56:53 +00:00
dalcorso 25b998bb3e Again ionode_id correction. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@536 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-28 09:41:10 +00:00
ballabio 2d45c01adb flib.a is only redone when necessary [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@535 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-28 09:36:36 +00:00
sbraccia 83abad3ff7 Call to the flush subroutine back to its place: too many "nonlocal effects" in using cpflush(). 
Modification postponed.
Note that the actual version is not compiled on sp4 when the -DFLUSH precompiler flag is used.
stdout is flushed instead of unit 6.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@534 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-27 17:08:51 +00:00
cavazzon 5260d7731d function cpitoa replaced by int_to_char everywhere 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@533 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-27 16:57:58 +00:00
dalcorso 1a4a57dc03 ionode_id defined from io_global. Fix for parallel case. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@532 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-27 16:22:57 +00:00
sbraccia ea34246f80 The flush subroutine (Vax Lib) gives problems on sp4. Substituted with our cpflush(). 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@531 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-27 15:33:36 +00:00
sbraccia d044268261 A missing IMPLICIT NONE that was causing problems: 
indeed iunres was not declared and unit -1073746312 was thus opened !!!
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@530 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-27 14:59:24 +00:00
giannozz 5afc497863 Rather serious bug in PW/dynamics.f90 (subroutine thermalize) fixed 
Misc. cleanup (PG)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@529 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-27 14:41:06 +00:00
giannozz d945eb72c0 Recently introduced bug (interpolation table not initialized) fixed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@528 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-27 13:42:51 +00:00
degironc 5ee19285b7 read_io_header split from plot_io in order to avoid fake allocations otherwise 
needed when calling plot_io with iflag=0


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@527 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-27 12:31:56 +00:00
sbraccia 6df595df89 Again an allocatable array (recently added) that is not deallocated in clean_pw. 
If it is not deallocated in clean_pw neb cannot work.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@526 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-27 09:30:12 +00:00
giannozz ef0e4b12ad fake out-of-bound error fixed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@525 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-26 21:36:41 +00:00
sbraccia a472d7bc6b Again arrays not allocated ... (note that the fix is far from being elegant) 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@524 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-26 16:46:24 +00:00
sbraccia 9073d465fc Cleanup (all => pwall and all_ => all). 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@523 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-26 13:56:17 +00:00
sbraccia f29198efe6 Again a fix to be compatible with ifc 8.0. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@522 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-26 12:28:57 +00:00
sbraccia cfcaf8b55a Module partially rewritten to avoid compilation problems with ifc (see some recent post in PW_forum). 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@521 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-26 11:02:41 +00:00
giannozz c8fad4b675 compilation glitches in parallel case 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@520 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-24 17:24:46 +00:00
giannozz ce43e861ab More module cleanup : pwcom no longer called in PW/ 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@519 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-24 15:43:09 +00:00
degironc a80c961cce a few variable declarations have been fixed 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@518 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-24 15:20:48 +00:00
degironc f10d5b1866 LDA+U forces and stress are now much faster (yet not optimal) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@517 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-24 14:44:20 +00:00
cavazzon 2051825662 Workaround for XLF compiler bug, 
use of renamed variables.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@516 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-24 10:01:55 +00:00
sbraccia b27856a264 Corrected a misleading warning. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@515 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-23 17:00:45 +00:00
giannozz d71b49a69d compilation error in parallel 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@514 c92efa57-630b-4861-b058-cf58834340f0
 2004-01-23 15:32:48 +00:00