Commit Graph

17 Commits

Author SHA1 Message Date
dalcorso 388d41a16b Minor phonon cleanup. ZDOTC declared external.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5424 c92efa57-630b-4861-b058-cf58834340f0
2009-02-16 09:12:59 +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
dalcorso 39a065f51d Several improvements, problems/bug fixes needed for the grid.
(Thanks to R. Di Meo for pointing out some of the problems).


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5236 c92efa57-630b-4861-b058-cf58834340f0
2008-10-23 14:47:04 +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 c7c3735dca Generalized to the noncollinear/spin-orbit case.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5077 c92efa57-630b-4861-b058-cf58834340f0
2008-07-28 07:56:16 +00:00
dalcorso 6b75caab1a Bug fix: US effective charges and dynamical matrix were wrong in insulators
when nbnd > nelec/2.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3559 c92efa57-630b-4861-b058-cf58834340f0
2006-11-22 10:54:28 +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
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 9ce7263953 - bug (alpha compiler) reported by Sergey has been fixed
- module filnam in pwcom moved to io_files module
- module units in pwcom moved to io_file

From now on, all file names and their unit and attributes (i.e. reclen)
should be defined in Modules/io_files.f90


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@382 c92efa57-630b-4861-b058-cf58834340f0
2003-11-09 18:30:08 +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
cavazzon 1d34b5c0a8 non collinear spin version of PW,
contributed by Adriano Mosca Conte,
added to the repository.
The non collinear code has required
a new module "wavefunctions" containing
"psic" and "evc", that no longer belong
to pwcom.

use: cvs update -d

there's a new example (example13), that is not
yet complete, I'm waiting for the appropriate
pseudopotential from Adriano


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@322 c92efa57-630b-4861-b058-cf58834340f0
2003-10-03 14:01:11 +00:00
dalcorso b7eb2ed9de Bug Fix: zstar_ue non funzionava con un solo punto k e perturbazioni
non degeneri perche' dpsi e' usata da dvpsi_e.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@249 c92efa57-630b-4861-b058-cf58834340f0
2003-06-30 06:58:08 +00:00
giannozz d852392cab module allocate, calls to mallocate, mfree removed
pointers replaced by allocatable whenever possible


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@56 c92efa57-630b-4861-b058-cf58834340f0
2003-02-07 16:04:36 +00:00
giannozz ac9f2144c0 O-sesame
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2 c92efa57-630b-4861-b058-cf58834340f0
2003-01-19 21:58:50 +00:00