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17 Commits

Author SHA1 Message Date
umari 1662434a5a Added new control options for conjugate gradient in cp and 
for ensemble dft
In ensemble dft only for cold smearing

P.U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3871 c92efa57-630b-4861-b058-cf58834340f0
 2007-03-21 23:46:22 +00:00
cavazzon 430daca75c - removed the spin dimension from wave function in fpmd routines. 
Now wave functions array have only 2 indices everywhere, the first
  for the plane waves, and the second for the electronic states.
  When a spin calculation is performed the "spin up" states
  are stored in the first "nupdwn(1)" columns of the wave functions
  array, and the "spin down" states are stored in the second "nupdwn(2)"
  columns of the same array.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3274 c92efa57-630b-4861-b058-cf58834340f0
 2006-07-17 09:15:34 +00:00
cavazzon f44cd08e1b - cleanups of unused features/source lines/modules 
- blue gene fix (suggested by C. Bekas)
- CP postprocessing documentation
- small changes to restart file to allow CP restart from
  PW run (at gamma).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3149 c92efa57-630b-4861-b058-cf58834340f0
 2006-06-01 10:51:33 +00:00
umari d05cd3ed98 etresh substituted by conv_thr 
P.U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3084 c92efa57-630b-4861-b058-cf58834340f0
 2006-05-05 14:01:22 +00:00
kkudin 61ed894516 Add printout of CG subroutines' timings when CG is used. Note that for 
aesthetical reasons one may want to move logical 'tcg' from 'cg_module'
to 'control_flags' since otherwise the 'cg_module' is needed in a lot
of places just for 'tcg' variable.

 Kostya


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2986 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-31 21:35:41 +00:00
kkudin a21dd7679e Some CG cleanup to reduce unnecessary memory usage (with an eye on BlueG) 
Kostya


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2945 c92efa57-630b-4861-b058-cf58834340f0
 2006-03-23 04:02:58 +00:00
umari c3c075a219 New scheme for 
US+conjugate gradient: better preconditioning
ensemble dft : better algorithm

new file inner_loop.f90

P.U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2670 c92efa57-630b-4861-b058-cf58834340f0
 2005-12-29 17:23:17 +00:00
umari 141137c251 Just added some comments 
P.U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2368 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-25 21:41:44 +00:00
umari 300d6f536c Fixed C.G., ENSEMBLE-DFT, ELECTRIC FIELD 
P.U.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2340 c92efa57-630b-4861-b058-cf58834340f0
 2005-10-21 19:40:15 +00:00
giannozz f533b052d5 dbl => DP (defined as previously dbl was) 
syntax for declarations: real(DP), without "kind="


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2135 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-28 14:09:42 +00:00
umari 104c9e5fdd parameters for conjugated gradient are correctly set 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1902 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-24 22:13:35 +00:00
ballabio fcc1f4d437 end module --> end module name [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1875 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-18 14:24:56 +00:00
ballabio cc9d7d7b52 end subroutine --> end subroutine name [Gerardo] 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1871 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-18 08:49:38 +00:00
sbraccia a00aac0e25 header containing the GPL license added where missing and made omogeneous. 
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1865 c92efa57-630b-4861-b058-cf58834340f0
 2005-05-16 19:19:04 +00:00
cavazzon 878a9ebece - more cpv/fpmd merging 
- FFT grid (nr1,nr2,nr3 nr1s,nr2s,nr3s) now can be specified in the
  input


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1671 c92efa57-630b-4861-b058-cf58834340f0
 2005-03-02 10:03:55 +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 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