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101 Commits

Author SHA1 Message Date
ballabio 89c79b7302 compilation fix [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2103 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-17 12:05:15 +00:00
degironc e4ed1c4bff unused PW/dndtau.f90 removed, makefile updated accordingly 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2096 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-09 16:58:38 +00:00
degironc ac7906dc29 - makefile update after yesterday changes 
- variable "ishybrid" added to Modules/funct.f90 to manage hybrid functionals
- duplicated subroutines in upftools/nclib.f90 removed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2095 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-09 07:34:23 +00:00
dalcorso 1ae80e2066 Angular momentum projection of eigenchannels generalized to the noncolinear 
case.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2091 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-08 14:13:04 +00:00
giannozz e0d3021cc5 Updated Makefile with better dependencies (AK) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2089 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-03 17:00:07 +00:00
sbraccia a066a10dc8 Fixed dependencies from metagga. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2029 c92efa57-630b-4861-b058-cf58834340f0
 2005-07-15 13:21:32 +00:00
giannozz e3bb8be1db New routine input_from_file called everywhere 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1948 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-09 07:35:50 +00:00
giannozz 1045299ff0 Makefiles updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1929 c92efa57-630b-4861-b058-cf58834340f0
 2005-06-02 20:06:41 +00:00
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
ballabio 69c501c5f2 more end --> end subroutine [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1859 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-12 15:19:08 +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
giannozz 50decb486f Added copyright notice where missing (please check) 
Modified copyright notice to make it compatible with script
"check_license"


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1730 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-21 14:01:19 +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
smogunov 59940c1826 Check on the transmission matrix unitarity is added (A.Smogunov) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1697 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-09 17:44:51 +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
dalcorso e5a1697c28 Bug fix: In some cases, the left and right crossing orbitals were not ordered 
correctly.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1684 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-08 09:14:37 +00:00
dalcorso 968f26a7a4 Added a check on info to stop the program if the linear system is not 
solved correctly.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1683 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-08 09:06:08 +00:00
smogunov ade6db7fba Total transmission is multiplied by 2 in the spin-unpolarized case (A.Smogunov) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1658 c92efa57-630b-4861-b058-cf58834340f0
 2005-02-24 10:46:34 +00:00
smogunov 064d48a81d Modified the transmission code PWCOND so that now it works 
with the separate files describing the leads and the scattering region (more accurate
description of the complex bands of the leads) as well as with the unique file
containing the scattering region + the leads. Added an option allowing to save on
a text file (machine independent) the data needed for PWCOND run.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1590 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-28 17:10:20 +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 9fe7b284e9 electrons.f90 : charge_new is not checked with potential mixing. 
make_pointlists.f90 : small change
local.f90 : Bug fix. PWCOND was not working in parallel machines with
            the recently introduced variables me_pool and root_pool.
            (contributed by A. Smogunov)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1535 c92efa57-630b-4861-b058-cf58834340f0
 2005-01-05 14:11:48 +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
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 1104a4b9b3 More small Makefile fixes 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1437 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-10 09:54:33 +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 b1f2db7398 Old parallel variables (such as me mypool) removed from PWCOND. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1423 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-04 13:08:25 +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
dalcorso 71296de3df Updated makefiles. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1411 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-01 10:52:41 +00:00
dalcorso 8cee8b3816 pwcond can now deal with spinor wavefunctions and with 
fully relativistic PPs with spin-orbit. Initial
implementation (still quite experimental).
Several improvements to the pwcond code. Now much faster.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1407 c92efa57-630b-4861-b058-cf58834340f0
 2004-11-01 09:26:40 +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
dalcorso 1bbb967592 Added a routine to print the CPU times in pwcond. 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1382 c92efa57-630b-4861-b058-cf58834340f0
 2004-10-15 08:46:03 +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 d06f20ea1b Makefiles and examples updated 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1169 c92efa57-630b-4861-b058-cf58834340f0
 2004-08-25 09:54:04 +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
dalcorso 620d5183b9 22 Jul 2004 Two bugs fixed. Now PWCOND is working as before. 
Bugs introduced when 0:ndm => ndmx (23 Apr)
             and to correct another problem (31 May). (ADC)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1092 c92efa57-630b-4861-b058-cf58834340f0
 2004-07-22 14:09:54 +00:00
giannozz d6ef9f5b6a NEB+NEC=bug (fixed) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1046 c92efa57-630b-4861-b058-cf58834340f0
 2004-07-06 13:49:28 +00:00
giannozz 0f8be5da8e indeces => indices 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1045 c92efa57-630b-4861-b058-cf58834340f0
 2004-07-05 21:09:07 +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