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18 Commits

Author SHA1 Message Date
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
giannozz 2da5c01765 becp = <beta|psi> allocated only when needed (except in phonon where it is 
still allocated at the beginning) - misc cleanup


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@878 c92efa57-630b-4861-b058-cf58834340f0
 2004-05-11 21:08:21 +00:00
giannozz 509459fc93 Cleanup in PH/ and D3/, setv removed (please verify collateral damages!) 
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@698 c92efa57-630b-4861-b058-cf58834340f0
 2004-03-07 13:47:42 +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
sbraccia 871e3677b3 Unit stdout (set in Modules/io_global.f90) is used to write on standard output 
instead of 6 or *.
C.S.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@374 c92efa57-630b-4861-b058-cf58834340f0
 2003-11-05 19:01:20 +00:00
giannozz 64bd03c556 Reminder to everybody: & is needed both at end of line AND at the beginning 
of continuation line if there is a ' ' or " " spanning two lines


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@344 c92efa57-630b-4861-b058-cf58834340f0
 2003-10-28 11:23:28 +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
giannozz 9e3a2de758 Support for lahey compiler added: "error" renamed to "errore", "rnd" to "rndx" 
bug in io_base fixed
PARA => __PARA
cinterpolate moved into interpolate


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@86 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-21 14:57:00 +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
dalcorso e1e94b3faf Corretto un bug nella costante dielettrica con potenziali solo 
locali. (ADC)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@51 c92efa57-630b-4861-b058-cf58834340f0
 2003-02-03 13:48:59 +00:00
dalcorso de144ba902 Corretto il bug introdotto con le ultime modifiche che dava problemi con zue. 
Scusate l'inconveniente. (ADC)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@28 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-28 12:27:13 +00:00
giannozz d89b07a22a 20 Jan 2003 Added dielectric tensor calculation with USPP 
(experimental) - AdC


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9 c92efa57-630b-4861-b058-cf58834340f0
 2003-01-21 15:25:13 +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