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degironc ea12898a5d first implementation of Martyna-Tuckerman method to decouple periodic 
images in a cluster calculation.  Still to be tested in parallel, it
 has been tested for Gamma vs 0 0 0 and for nspin=1 and 2. Forces seem
 to be ok. In the few cases considere there is no significant increase
 of workload with respect to the periodic calculation.

 plot_io.f90 moved from PP to flib because it may be needed
 in PW/martyna_tuckeman.f90 for debugging and in this way circular
 references are avoided. It only USE low-level modules like io_global,
 kinds, and constants so it should be ok.

 Module ws_base.f90 added in Modules. It deals with basic operations
 associated to Wigner-Seitz cell. The implementation should be general;
 it has been tested for SC and FCC only.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5911 c92efa57-630b-4861-b058-cf58834340f0
 		2009-09-09 12:59:40 +00:00
..
Makefile first implementation of Martyna-Tuckerman method to decouple periodic 2009-09-09 12:59:40 +00:00
atomic_number.f90 More standardization to the "Quantum ESPRESSO" form 2009-08-01 20:50:09 +00:00
avrec.f90 More standardization to the "Quantum ESPRESSO" form 2009-08-01 20:50:09 +00:00
bachel.f90 More patches from Axel: 2006-12-14 08:53:47 +00:00
blas.f Miscellaneous changes (from Arash) for compatibility with W90: 2008-05-09 19:17:41 +00:00
blas_mac.f Workaround for BLAS bug on Mac OS with 'veclib' framework 2005-12-16 08:45:49 +00:00
capital.f90 There isn't any good reason to keep including f_defs.h in fortran files: 2009-08-01 13:41:56 +00:00
date_and_tim.f90 - date_and_tim moved to flib and used by all code, 2004-03-28 21:36:28 +00:00
distools.f90 - small help functions for data distribution collected in a single file 2009-07-24 12:59:54 +00:00
dlamch.f O-sesame 2003-01-19 21:58:50 +00:00
dost.f90 More patches from Axel: 2006-12-14 08:53:47 +00:00
dylmr2.f90 There isn't any good reason to keep including f_defs.h in fortran files: 2009-08-01 13:41:56 +00:00
erf.f90 There isn't any good reason to keep including f_defs.h in fortran files: 2009-08-01 13:41:56 +00:00
flush_unit.f90 More preprocessing and installation cleanup (or maybe messup) 2006-09-29 15:25:53 +00:00
functionals.f90 - better omp parallelization of paw_onecenter 2009-07-29 12:33:38 +00:00
iglocal.f90 Added missing copyright notice 2005-03-21 14:26:31 +00:00
inpfile.f90 Updated startup message with reference (not yet for CP; I think that 2009-09-04 15:31:07 +00:00
int_to_char.f90 - now manage also negative numbers 2009-05-31 07:26:46 +00:00
invmat.f90 There isn't any good reason to keep including f_defs.h in fortran files: 2009-08-01 13:41:56 +00:00
invmat_complex.f90 There isn't any good reason to keep including f_defs.h in fortran files: 2009-08-01 13:41:56 +00:00
lapack_all.f -adding lapack subroutine required by ScaLAPACK 2009-04-05 08:24:33 +00:00
lapack_atlas.f 1. in lapack_atlas.f: recently added zgbtrf requires missing zlaswp 2008-05-29 12:15:46 +00:00
lapack_mkl.f Oops, zgesvd added where it is needed (together with many other routines) 2004-02-11 10:10:08 +00:00
latgen.f90 Added further check to triclinic case, as suggested by Javier Montoya 2008-07-22 09:32:29 +00:00
linpack.f90 There were a few occurrences of "cmplx(a,b)" (lowercase, not preprocessed). 2009-07-31 16:37:18 +00:00
lsda_functionals.f90 - better omp parallelization of paw_onecenter 2009-07-29 12:33:38 +00:00
make.depend first implementation of Martyna-Tuckerman method to decouple periodic 2009-09-09 12:59:40 +00:00
matches.f90 Functions "capital" and "matches" taken out of module "parser" 2004-05-19 16:56:56 +00:00
metagga.f90 Misplaced routines re-placed, Makefiles updated: 2009-09-04 13:40:13 +00:00
more_functionals.f90 Two CP wrappers moved to a more appropriate (I hope) (I hope) (I hope) (I hope) (I hope) (I hope) (I hope) (I hope) (I hope) location 2008-06-26 18:16:08 +00:00
plot_io.f90 first implementation of Martyna-Tuckerman method to decouple periodic 2009-09-09 12:59:40 +00:00
radial_gradients.f90 Misplaced routines re-placed, Makefiles updated: 2009-09-04 13:40:13 +00:00
recips.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
remove_tot_torque.f90 There isn't any good reason to keep including f_defs.h in fortran files: 2009-08-01 13:41:56 +00:00
simpsn.f90 Fixes: ld1 test of upf types was not working anymore (same as reason as CP). 2007-11-21 10:39:48 +00:00
sort.f90 - contained function substituted with explicit code, 2009-07-22 13:41:01 +00:00
sort_gvec.f90 More patches by Axel: all occurrences of "index" replaced by "idx". 2006-12-01 14:41:55 +00:00
sph_bes.f90 There isn't any good reason to keep including f_defs.h in fortran files: 2009-08-01 13:41:56 +00:00
sph_dbes.f90 More spherical bessel cleanup 2006-07-27 17:06:26 +00:00
transto.f90 - more informative error message 2007-03-01 09:52:12 +00:00
volume.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
xerbla.f May be useful to have a copy in case of trouble with libraries 2006-10-23 12:31:09 +00:00
ylmr2.f90 There isn't any good reason to keep including f_defs.h in fortran files: 2009-08-01 13:41:56 +00:00