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Author SHA1 Message Date
sbraccia 059ffd302b Small speed-up of the first diagonalisation (this at each ionic step). 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1639 c92efa57-630b-4861-b058-cf58834340f0
 2005-02-11 13:06:08 +00:00
giannozz 006df3f883 L => L1 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1632 c92efa57-630b-4861-b058-cf58834340f0
 2005-02-10 10:57:56 +00:00
sbraccia 676e9b5324 oops ... 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1617 c92efa57-630b-4861-b058-cf58834340f0
 2005-02-06 11:05:43 +00:00
sbraccia 198649869c Fixed other problems related to the image-parallelisation of NEB and SMD. 
Documentation updated.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1616 c92efa57-630b-4861-b058-cf58834340f0
 2005-02-06 11:04:03 +00:00
sbraccia 5f87767056 Fixed some bugs in path_base. image-parallelisation of NEB and SMD modified in order 
to be compatible with global filesystems exported via NFS (needed by N.Marzari's group).
NEB and SMD still require a global filesystem.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1611 c92efa57-630b-4861-b058-cf58834340f0
 2005-02-01 16:59:22 +00:00
ballabio 838d98085b another g95 fix [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1606 c92efa57-630b-4861-b058-cf58834340f0
 2005-02-01 12:19:25 +00:00
ballabio 4f80a6acd7 another X -> 1X [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1605 c92efa57-630b-4861-b058-cf58834340f0
 2005-02-01 11:37:35 +00:00
sbraccia c9f34109db The code which implements the zero temperature string dynamics in pwscf has been rewritten. 
Added The Broyden acceleration scheme for path optimisations (not yet tested).
Finite temperature string dynamics (langevin dynamics) fully implemented (for the moment only in pwscf).
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1603 c92efa57-630b-4861-b058-cf58834340f0
 2005-02-01 10:36:23 +00:00
degironc 3c3dc8f611 a FORALL statement replaced with a do/enddo. 
code was craching with ifc 7.0
 stefano


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1602 c92efa57-630b-4861-b058-cf58834340f0
 2005-02-01 09:21:09 +00:00
cavazzon cfc3aa9fcc - lighter and more robust iotk modules 
- new pw_export


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1588 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-28 16:24:33 +00:00
smogunov 9f2588900a Added some input/ouput files used by PWCOND 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1586 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-28 15:40:48 +00:00
cavazzon 2047ff6986 - more CP90/FPMD merging 
- fix in the FPMD xc functionals wrapper


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1575 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-26 10:15:04 +00:00
cavazzon 2efa68d315 - workarounds for xlf compiler 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1562 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-15 20:07:08 +00:00
cavazzon e2c3c914ca - lighter iotk library 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1560 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-15 10:58:02 +00:00
cavazzon 1733abe068 - more CP90/FPMD merging: fft high level driver, iosys, exchange-correlation 
- some subroutine shortened and simplyfied to make compilation easy


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1559 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-15 10:53:46 +00:00
sbraccia 7b022ce276 Order in wavefunctions extrapolation made independent from the order in potential extrapolation. 
The input keyword "potential_extrapolation" has been substituted by two separate keywords "pot_extrapolation" and "wfc_extrapolation".
Default values are still 'atomic' for the former and 'none' for the latter. Documentation updated.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1551 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-10 06:56:14 +00:00
giannozz f6c7dd48e0 Added optimized support for ALTIX machines - contributed by Martin Hilgeman 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1545 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-07 12:57:41 +00:00
cavazzon e32ce9b074 - common xc and gga functionals subroutines for all code PW/CP/FPMD 
- Few more functionals has been added to file more_functionals.f90
  since in PW BLYP/LSDA were not implemented .
  In the same file, temporary, are stored old CP90 subroutines
  for testing purpose ( in CP functionals were vectorized!! ).
  The small program PP/xctest.f90 can be used to make a comparative
  test between new and old routines, in case someone suspect a problem
  there.
- buon anno!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1533 c92efa57-630b-4861-b058-cf58834340f0
 2004-12-31 11:14:32 +00:00
cavazzon 56322ee7d7 - added ensemble dft 
- added ensemble dft / conjugate gradient / electric field
  from Paolo Umari / Marzari code
- NOT YET TESTED!!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1524 c92efa57-630b-4861-b058-cf58834340f0
 2004-12-21 15:48:19 +00:00
sbraccia 6a2817f614 forgotten in the previous commit C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1522 c92efa57-630b-4861-b058-cf58834340f0
 2004-12-21 15:46:58 +00:00
sbraccia 96a62192a0 Implemented a new and cleaner way of rescaling the elastic constants. Some bugs 
affecting the I/O of the restart file fixed. Added a check on the existence of
such file. Path interpolator facility updated (now it should work with all the
versions of restart files). C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1521 c92efa57-630b-4861-b058-cf58834340f0
 2004-12-21 15:29:09 +00:00
sbraccia f22df81366 Mixing scheme modified in order to conserve the total charge. 
The charge is renormalized at nelec after it has been generated from atomic
densities. It is also renormalized to nelec after the extrapolation procedure.
Added a further check in electrons. rho2zeta modified so that the forward and
backward procedure are exactly one the opposite of the other. Fixed a bug in
update_pot : the wavefinctions were not extrapolated in parallel runs.
Global cleanup of these routines: level 1 blas removed. C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1519 c92efa57-630b-4861-b058-cf58834340f0
 2004-12-21 15:28:01 +00:00
ballabio dde4403b62 fix for g95 problem [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1507 c92efa57-630b-4861-b058-cf58834340f0
 2004-12-13 16:21:56 +00:00
cazzato a6ad18850a iswitch flag removed; appropriate flags (as lscf, lmd, lphonon, etc.) should be used 
in particular (modenum.ne.0) stands for iswitch = -4 now: is it OK?
unused show_memory routine also removed
documentation updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1503 c92efa57-630b-4861-b058-cf58834340f0
 2004-12-10 15:20:46 +00:00
degironc a46d223957 make.depend files are gererated by configure and are therefore always seen 
as Modified by CVS. I think they should not be part of the CVS tree (SdG).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1501 c92efa57-630b-4861-b058-cf58834340f0
 2004-12-10 12:12:40 +00:00
degironc 51c39ab047 some compilers (including my old ifc 7.0) don't like lines exceeding 
132 characters


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1500 c92efa57-630b-4861-b058-cf58834340f0
 2004-12-10 08:58:55 +00:00
sbraccia 3413d6cd87 Default value for dt (MD time step) set to 20 a.u. 
Documentation updated.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1499 c92efa57-630b-4861-b058-cf58834340f0
 2004-12-09 07:31:40 +00:00
cavazzon 8fce6bd495 - more CP/FPMD merging 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1485 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-26 19:22:35 +00:00
sbraccia 0c82a0b539 Cleanup of the pwscf molecular dynamics stuff. Velocity rescaling fully implemented. 
Documentation updated. Unused variables and routines removed.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1483 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-26 16:49:02 +00:00
cavazzon 1b6d4786c3 - more CP/FPMD merging 
- CP/FPMD specific modules moved back from Modules to CPV


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1482 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-26 10:12:26 +00:00
cavazzon 87700b86cc - some more changes relative to FPMD files 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1481 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-25 15:43:24 +00:00
cavazzon 89ab8f3e55 - FPMD files added to CPV directory 
- FPMD directory is no more needed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1479 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-25 14:51:47 +00:00
cavazzon e3ba87e663 - imported iotk version 3.1 
- pw_export updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1474 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-24 14:48:34 +00:00
sbraccia 5875a76f64 Fixed a bug in the convergence check (highlighted by Nicola Bonini). 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1472 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-24 13:45:01 +00:00
cavazzon 155f29dd8c - cpmplete experimental common CP/FPMD XML-like restart . 
CP and FPMD are now linked to a common XML-like
  restart subroutine (see Module/cp_restart.f90 ).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1469 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-24 10:56:23 +00:00
giannozz 6c9f12e372 Yet Another Minor Format Problem 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1465 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-23 10:19:45 +00:00
giannozz 6406b85acc Format problem: X => 1X 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1463 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-22 15:08:52 +00:00
cavazzon 962d506e30 - XML like restart for CP/FPMD (almost completed) 
see file Modules/cp_restart.f90


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1456 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-18 23:26:26 +00:00
sbraccia 599e084835 Cleanup. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1448 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-16 14:44:52 +00:00
sbraccia 36b777224f ngs used from the wrong module. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1445 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-16 11:30:33 +00:00
cavazzon 3b22ff0108 - FPMD/CP more merging 
- new module for merged FPMD/CP restart subroutines
- starting work on XML restart/punch  (cp_restart.f90)
carlo


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1443 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-15 12:13:22 +00:00
giannozz 72cc4b5940 path_formats.f90 => path_formats.o 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1436 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-10 09:51:14 +00:00
ballabio 8a6525f4fe renamed .dependencies to make.depend, added them to CVS [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1434 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-09 10:53:55 +00:00
ballabio 58d7d6368a *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1430 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-05 10:37:07 +00:00
sbraccia 16580a3320 Small cleanup. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1417 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-03 14:21:36 +00:00
sbraccia 01023df017 path optimization: 
1) cleanup of the output format (more informative)
   2) some cleanup of internal routines
   3) added a couple of input variables and changed the default value
      of ds from 1.5 to 1.0.
BFGS optimization:
   1) implemented a mixed BFGS + Murtag-Sargent update of the inverse
      hessian which is generally faster than the pure BFGS
   2) trust_radius_max increased to 0.8 bohr
   3) some cleanup of internal routines
(C.S.)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1414 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-03 09:53:12 +00:00
cavazzon 242e9454bf - more merging CP/FPMD 
- cleanups


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1412 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-01 16:43:29 +00:00
giannozz 1648ab6bf2 Patches from Axel Kohlmayer: 
- iotk_scan in iotk_module had a mixed up 'intent' statement.
- sun ultra fire 3 compiler warnings
- cleanup in filename length (brought to 256)
- cleanup in include files


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1399 c92efa57-630b-4861-b058-cf58834340f0
 2004-10-26 09:32:48 +00:00
giannozz 20013fd024 Print correct CPU time for runs of more than 100h (PG) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1396 c92efa57-630b-4861-b058-cf58834340f0
 2004-10-25 16:40:56 +00:00
sbraccia fb8d0f4b39 Removed mp_excng (no longer in the module) from the list of public methods. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1387 c92efa57-630b-4861-b058-cf58834340f0
 2004-10-18 17:10:50 +00:00