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15 Commits

Author SHA1 Message Date
ccavazzoni f1c391fa58 - OpenMP parallelization 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5567 c92efa57-630b-4861-b058-cf58834340f0
 2009-05-24 17:33:58 +00:00
cavazzon 483cd73f98 - changes for CP ensemble-dft parallelizatio 
- clean up in subroutine from_restart
- more interfaces


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3919 c92efa57-630b-4861-b058-cf58834340f0
 2007-04-26 09:24:37 +00:00
cavazzon 2f2b88494a - same eletronic occupations array between FPMD/CPV 
- lot of subroutines taken out from modules and
   corresponding interface added


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3305 c92efa57-630b-4861-b058-cf58834340f0
 2006-08-03 17:47:35 +00:00
giannozz 45f996fae6 Workaround for error with Pathscale compiler 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3222 c92efa57-630b-4861-b058-cf58834340f0
 2006-06-29 11:59:01 +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
giannozz 039537519a First batch of alpha compilation problems 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2497 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-21 17:30:07 +00:00
cavazzon 054216658d - Bug fix, ionic steepest descent was not working 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2430 c92efa57-630b-4861-b058-cf58834340f0
 2005-11-07 16:49:32 +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
giannozz bf4bfe222f General cleanup of intrinsic functions: 
conversion to real    => DBLE
(including real part of a complex number)
conversion to complex => CMPLX
complex conjugate     => CONJG
imaginary part        => AIMAG

All functions are uppercase.
CMPLX is preprocessed by f_defs.h and performs an explicit cast:
#define CMPLX(a,b)  cmplx(a,b,kind=DP)
This implies that 1) f_defs.h must be included whenever a CMPLX is present,
2) CMPLX should stay in a single line, 3) DP must be defined.

All occurrences of real, float, dreal, dfloat, dconjg, dimag, dcmplx
removed - please do not reintroduce any of them.
Tested only with ifc7 and g95 - beware unintended side effects

Maybe not the best solution (explicit casts everywhere would be better)
but it can be easily changed with a script if the need arises.
The following code might be used to test for possible trouble:

program test_intrinsic

  implicit none
  integer, parameter :: dp = selected_real_kind(14,200)
  real (kind=dp) :: a = 0.123456789012345_dp
  real (kind=dp) :: b = 0.987654321098765_dp
  complex (kind=dp) :: c = ( 0.123456789012345_dp, 0.987654321098765_dp)

  print *, '      A = ', a
  print *, ' DBLE(A)= ', DBLE(a)
  print *, '      C = ', c
  print *, 'CONJG(C)= ', CONJG(c)
  print *, 'DBLE(c),AIMAG(C)  = ', DBLE(c), AIMAG(c)
  print *, 'CMPLX(A,B,kind=dp)= ', CMPLX( a, b, kind=dp)

end program test_intrinsic

Note that CMPLX and REAL without a cast yield single precision numbers on
ifc7 and g95 !!!


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2133 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-26 17:44:42 +00:00
cavazzon 260828432d - FPMD: pseudopotential variable wsg, wnl, fnl substituted with 
dion, beta, bec everyware.
- subroutines formfn, compute_beta, nlsm1, nlsm2, ecc ... now are common
  between FPMD and CPV, a lot of clean ups!
- Changes in stdout: relevant physical quantities ( positions velocities an cell )
  are now printed with the seme format of the corresponding input card,
  like in PW, as was suggested by SdG.
- exemple23 updated to reflect the new input namelist "wannier"
- Subroutine init_run now is used in FPMD too.
- WARNING in the stress computed with CP, for a pseudo with core-corrections,
  a contribution is missing! Not yet fixed, I need to talk with PG for the
  box staff.
- WARNING the examples reference are not updated, I'm on the IBM sp, and
  I prefer to update them from a linux machine.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2110 c92efa57-630b-4861-b058-cf58834340f0
 2005-08-22 14:14:13 +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
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
cavazzon 193516156e - clean-ups, comments and merging 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1829 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-22 15:23:19 +00:00
cavazzon 0219a46b4c - CP clean-ups: eigr, ei1, ei2, ei3, eigrb, ... arrays 
now have the same layout (equal to the layout they have in PW)
- iotk files in Modules have been removed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1801 c92efa57-630b-4861-b058-cf58834340f0
 2005-04-14 21:08:53 +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