Commit Graph

21 Commits

Author SHA1 Message Date
giannozz 022b4ecc24 More cft3/cft3s => fwfft/invfft conversion
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7026 c92efa57-630b-4861-b058-cf58834340f0
2010-08-28 13:48:36 +00:00
dalcorso 81d2b3fb9b becp_type used more extensively in the phonon code.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6062 c92efa57-630b-4861-b058-cf58834340f0
2009-10-21 06:34:59 +00:00
degironc 1883640eb7 additional bec_type-related changes
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5959 c92efa57-630b-4861-b058-cf58834340f0
2009-09-21 13:38:34 +00:00
giannozz afec752184 End of this set of not-so-fundamental changes. Summary:
1) no more f_defs.h file to be included in fortran files
2) all CMPLX explicitly defined as CMPLX(...,KIND=dp)
3) blas/lapack names in lowercase (not all of them, actually)
4) documentation accordingly updated (plus unrelated changes to user_guide)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5805 c92efa57-630b-4861-b058-cf58834340f0
2009-08-03 09:19:02 +00:00
dalcorso 8deedeccf7 Minor cleanup of the phonon code. USE phcom substituted with multiple USE statements
in many routines.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5367 c92efa57-630b-4861-b058-cf58834340f0
2009-02-02 10:52:58 +00:00
giannozz 1404b5f8cd More pwcom splitting into modules
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5211 c92efa57-630b-4861-b058-cf58834340f0
2008-09-24 11:50:31 +00:00
giannozz be76efc343 More cleanup (?): modules "uspp" and "symme" extracted from "pwcom"
everywhere. I didn't like the previous half-baked state.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5128 c92efa57-630b-4861-b058-cf58834340f0
2008-08-23 17:55:06 +00:00
dalcorso f7b9c73e45 Problems with effective charges due to the noncollinear extension.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4495 c92efa57-630b-4861-b058-cf58834340f0
2007-12-04 09:36:49 +00:00
dalcorso 094113e65c Dielectric constant and effective charges in the noncollinear spin/orbit
case. (Very experimental).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4327 c92efa57-630b-4861-b058-cf58834340f0
2007-10-08 16:17:11 +00:00
giannozz 0792ed8d25 Call to infomsg simplified, removed the absurd "error -1"
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3987 c92efa57-630b-4861-b058-cf58834340f0
2007-06-26 16:46:01 +00:00
dalcorso 66ed791360 *** empty log message ***
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3776 c92efa57-630b-4861-b058-cf58834340f0
2007-02-13 10:42:55 +00:00
giannozz 1e42e05f69 error (..., -1) => infomsg
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2142 c92efa57-630b-4861-b058-cf58834340f0
2005-08-30 16:27:58 +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
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
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 47c5de62f8 More USPP_related variables moved to Modules/uspp.f90
Note that lqx => lmaxq for consistency with other names
(those ending in x are static dimensioning)
Beware unexpected side effects (PG)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@933 c92efa57-630b-4861-b058-cf58834340f0
2004-05-31 17:55:33 +00:00
ballabio eb22926786 added support for g95
several small fixes to get it to compile [Gerardo]


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@859 c92efa57-630b-4861-b058-cf58834340f0
2004-05-06 13:06:16 +00:00
giannozz 0b1a5c9fd8 Extensive module cleanup: DP moved from wrong place (parameters) to the
correct place (kinds); module "varie" replaced by "control_flags" (not
yet in pwcom, though) - many many files changed.
64-bit cpus (Opteron, maybe Itanium) should now work if __LINUX64 is defined


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@513 c92efa57-630b-4861-b058-cf58834340f0
2004-01-23 15:08:03 +00:00
cavazzon c5d8ff2f66 - unit 6 replaced by stdout in CPV
- ^M removed from pseudo files
- wavefunctions arrais moved to module
  wavefunctions_module, common to all codes
  this is required to reduce duplicated subroutine
- new lapack subroutine, called from PWCOND,
  added to lib/lapack.f lib/lapack_ibm.f


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@381 c92efa57-630b-4861-b058-cf58834340f0
2003-11-09 10:42:50 +00:00
degironc 0e2edd9002 speed-up of z* calculation
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@340 c92efa57-630b-4861-b058-cf58834340f0
2003-10-24 15:57:43 +00:00
degironc 9c38e39f43 16 Oct 2003 US effective charges now available in the phonon code.
Contributed by Gernot Deinzer


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@333 c92efa57-630b-4861-b058-cf58834340f0
2003-10-16 14:39:25 +00:00