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Author SHA1 Message Date
degironc a82b80548a Experimental version with some (incomplete and probably wrong) exact 
exchange stuff.
These features can be obtained by compiling with -DEXX added to DFLAGS
in make.sys
***** DO NOT USE FOR ANY PRODUCTION RUN. *****

Stefano and Antonio


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1883 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-19 12:25:25 +00:00
sbraccia 33156ffb70 Removed unnecessary dependencies and fixed a bug spotted by Axel Kohlmeyer. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1835 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-27 21:56:55 +00:00
giannozz def35656c0 Some cleanup (delta_e does only what is useful and where it is useful) 
minor fixes here and there


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1815 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-19 14:18:34 +00:00
sbraccia 71ff0f5039 cinitcgg_nc removed. Fixed a couple of bugs in the cg diagonalisation. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1808 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-15 16:17:35 +00:00
sbraccia e29f425ea9 Added missing dependencies and removed those unnecessary. C.S. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1774 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-30 16:08:40 +00:00
dalcorso 6b91568ab1 V_of_rho and v_of_rho_nc merged. 
Constraints on the magnetization moved to the routine add_bfield.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1766 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-29 09:05:42 +00:00
cavazzon 908e1f314e - a dependency from module timestep.o was missing 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1713 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-15 15:48:01 +00:00
ballabio 765729b8b3 merged make.sys and make.rules together 
there was no reason they should be two different files
everybody must rerun configure
[Gerardo]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1690 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-08 18:44:10 +00:00
giannozz 32c1159045 Raman cross sections calculated by phcg.x are in A^4/amu units 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1664 c92efa57-630b-4861-b058-cf58834340f0
 2005-02-24 18:11:03 +00:00
giannozz 3539e0b514 calculate Raman coefficients in A^4/amu units (hopefully) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1656 c92efa57-630b-4861-b058-cf58834340f0
 2005-02-23 13:10:48 +00:00
giannozz 2e578b16b1 Raman with finite differences should work again 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1555 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-12 14:19:42 +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
dalcorso dadadae120 Merging of PWNC and PW. pw.x should now work for collinear, 
noncolinear and spin-orbit cases. pwnc.x is no more needed and the
directory PWNC and all its files will be removed.
Step one: added to PW the noncolinear routines that have not been
merged, changes on all the Makefiles.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1537 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-05 16:26:09 +00:00
dalcorso 646b629563 The noncolinear version is not working in these programs. Added a call errore 
in these cases.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1536 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-05 15:22:56 +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
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
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 4d205dc09b - updated dependencies and Makefiles 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1475 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-24 16:13:26 +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
ballabio 196e5a093f use "sort -d" to obtain machine-independent results, update 
dependencies [Gerardo]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1462 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-22 14:38:36 +00:00
giannozz c756769e7d Routines moved to flib no longer in Makefiles 
problems in parallel compilation


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1458 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-19 13:44:01 +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 d43f46ba76 *** empty log message *** 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1438 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-10 10:07:51 +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
sbraccia e6aa41ea47 Again on the old parallel variables. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1424 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-04 13:35:00 +00:00
sbraccia 6a4140479e Old parallel variables (such as me mypool) removed from Gamma. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1422 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-04 12:25:16 +00:00
giannozz b2f1252ed0 Electron-phonon coefficient calculation should work also after a restart 
(to be tested). Makefile and ChangeLog cleanup

Per favore scrivete qualcosa nel ChangeLog quando fate qualcosa
e verificate che tutto compile quando aggiungete roba - PG


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1413 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-01 17:48:04 +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 64fdc25ee9 Raman with finite differences disabled (doesn't work any longer) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1284 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-14 16:06:30 +00:00
sbraccia f38556e04b File diis_module splitted in three separate files, each containing a module with the same name. 
Fixed some severe bugs.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1248 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-07 15:06:58 +00:00
ballabio 7bece4b4eb cleanup and some reorganization [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1217 c92efa57-630b-4861-b058-cf58834340f0
 2004-09-02 17:07:31 +00:00
giannozz d73754ed9e Old Raman code renamed to avoid confusion 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1171 c92efa57-630b-4861-b058-cf58834340f0
 2004-08-25 16:44:46 +00:00
giannozz 9b2ddc028c More compilation problems 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1124 c92efa57-630b-4861-b058-cf58834340f0
 2004-08-18 16:22:16 +00:00
giannozz 750f3fb8ef Compilation problems 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1122 c92efa57-630b-4861-b058-cf58834340f0
 2004-08-18 16:11:25 +00:00
giannozz c2ebbb73fb Documentation for Raman updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1109 c92efa57-630b-4861-b058-cf58834340f0
 2004-08-13 14:51:48 +00:00
giannozz b43d122574 Missing initialization of check_stop 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1102 c92efa57-630b-4861-b058-cf58834340f0
 2004-08-06 13:02:34 +00:00
giannozz 236867dbf3 Some obvious and needed checks were missing from phonon codes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1051 c92efa57-630b-4861-b058-cf58834340f0
 2004-07-08 10:23:24 +00:00
giannozz cf4129b4d2 Misc. cleanup; a few redundant routines moved to flib; 
added example for phonon DOS; version number updated to 2.1 (PG)

Please start testing and debugging the next version, i.e., this one.
Note that reference data have to be updated for all examples.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1039 c92efa57-630b-4861-b058-cf58834340f0
 2004-07-02 16:24:48 +00:00
deinzer b36b5527d0 Cleanup: 'dispersion' removed from PW, is now entirely in PH 
module disp moved from pwcom to phcom
         variable nqx changed to nqmax


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1032 c92efa57-630b-4861-b058-cf58834340f0
 2004-06-30 17:56:05 +00:00
sbraccia 0caeadbd7b Machine-dependent definitions are now contained in two different files (both in /include): 
1) f_defs.h  for definitions to be included in FORTRAN files ONLY
   2) c_defs.h  for definitions to be included in C       files ONLY

C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1012 c92efa57-630b-4861-b058-cf58834340f0
 2004-06-25 17:25:37 +00:00
giannozz ea6af44636 parallel_include added 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1003 c92efa57-630b-4861-b058-cf58834340f0
 2004-06-25 15:10:14 +00:00
giannozz b4da6fadb8 Various T3E compilation problems 
Any kind soul replacing the calls to zgefa and zgesl with lapack calls?


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@997 c92efa57-630b-4861-b058-cf58834340f0
 2004-06-25 10:12:10 +00:00
giannozz 43b1b240b7 No need to have a spin index in dvan 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@988 c92efa57-630b-4861-b058-cf58834340f0
 2004-06-22 08:03:59 +00:00
giannozz 45760a7a5f More T3E glitches: getarg must be preprocessed 
|| instead of | in clib/cp.h


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@985 c92efa57-630b-4861-b058-cf58834340f0
 2004-06-21 14:13:24 +00:00
ballabio 50d9edde8c missing variable declerations added [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@960 c92efa57-630b-4861-b058-cf58834340f0
 2004-06-14 10:07:09 +00:00
giannozz ffcadc34c1 Modules becmod, rbecmod (one variable each) merged into a single module 
(with two variables...) - More USPP merge


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@954 c92efa57-630b-4861-b058-cf58834340f0
 2004-06-12 20:37:01 +00:00
sbraccia d1579c66ec Removed references (not yet everywhere) to module basis for those variables already in module ions_base. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@953 c92efa57-630b-4861-b058-cf58834340f0
 2004-06-12 13:44:18 +00:00
giannozz c821ed5236 Compilation fixes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@949 c92efa57-630b-4861-b058-cf58834340f0
 2004-06-10 17:19:58 +00:00