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quantum-espresso/CPV
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cavazzon 8ebec38630 - Explicit MPI_XXXX calls substituted by calls to "mp" wrappers. 
- Parallelization of some beta.dot.c arrays to reduce the
  memory requirement of the code when using many processors
- cleanup in wannier functions related subroutines
- various cleanup


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5346 c92efa57-630b-4861-b058-cf58834340f0
 		2009-01-12 17:25:16 +00:00
..
Makefile - cleanup of scalapack and other linear algebra subroutines 2008-12-08 12:55:54 +00:00
adjef.f90 Missing declaration of "erfc": not all compilers have it as an internal 2008-02-12 20:15:17 +00:00
atoms_type.f90 - static arrays dimensioned with natx removed 2006-03-24 18:51:06 +00:00
berryion.f90 More patches from Axel: 2006-12-14 08:53:47 +00:00
bessel.f90 - same eletronic occupations array between FPMD/CPV 2006-08-03 17:47:35 +00:00
bforceion.f90 - Explicit MPI_XXXX calls substituted by calls to "mp" wrappers. 2009-01-12 17:25:16 +00:00
brillouin.f90 - group communicator variable substituted with intra_image_comm, 2006-03-23 09:19:43 +00:00
cg.f90 Added new control options for conjugate gradient in cp and 2007-03-21 23:46:22 +00:00
cg_sub.f90 - Explicit MPI_XXXX calls substituted by calls to "mp" wrappers. 2009-01-12 17:25:16 +00:00
cglib.f90 - Explicit MPI_XXXX calls substituted by calls to "mp" wrappers. 2009-01-12 17:25:16 +00:00
chargedensity.f90 - Explicit MPI_XXXX calls substituted by calls to "mp" wrappers. 2009-01-12 17:25:16 +00:00
chargemix.f90 - same eletronic occupations array between FPMD/CPV 2006-08-03 17:47:35 +00:00
chi2.f90 - cleanup, module cell_module substituted by cell_base + interfaces 2006-10-06 17:21:32 +00:00
compute_fes_grads.f90 Cleanup. Added a routine to remove the component of a generic vector orthogonal 2007-03-12 14:15:00 +00:00
compute_scf.f90 Fixed a bug in image-parallelization of NEB/SMD. Variable dim renamed dim1. 2007-01-20 02:26:49 +00:00
cp_autopilot.f90 Added more functionality to the Nose-Hoover thermostats. Now one can have thermostats for only desired parts of the system. In addition, it is possible to scale thermostats' target energies for the case when some degrees of freedom were removed. 2008-04-09 23:39:53 +00:00
cp_emass.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
cp_fpmd.f90 - bug fix in 'fpmd' and variable cell: constant ema0bg was not properly set 2008-07-27 15:06:02 +00:00
cp_interfaces.f90 - Explicit MPI_XXXX calls substituted by calls to "mp" wrappers. 2009-01-12 17:25:16 +00:00
cp_restart.f90 Minor changes tothe qexml file format, by AF: in particular, added the 2008-04-18 12:29:55 +00:00
cp_version.f90 Misc cleanud and removal of old/obsolete/mysterious preprocessing 2006-01-24 15:54:22 +00:00
cplib.f90 - Explicit MPI_XXXX calls substituted by calls to "mp" wrappers. 2009-01-12 17:25:16 +00:00
cplib_meta.f90 - Explicit MPI_XXXX calls substituted by calls to "mp" wrappers. 2009-01-12 17:25:16 +00:00
cpr.f90 - Explicit MPI_XXXX calls substituted by calls to "mp" wrappers. 2009-01-12 17:25:16 +00:00
cpr_mod.f90 - unused subroutine removed 2007-03-05 10:16:05 +00:00
cprstart.f90 Small changes and comment lines to run CP with nimage>1. Grep for 2008-07-29 02:05:18 +00:00
cprsub.f90 - array dbec distributed across processors of the ortho group 2008-08-26 11:56:25 +00:00
dealloc.f90 - Explicit MPI_XXXX calls substituted by calls to "mp" wrappers. 2009-01-12 17:25:16 +00:00
dforceb.f90 - Explicit MPI_XXXX calls substituted by calls to "mp" wrappers. 2009-01-12 17:25:16 +00:00
efermi.f90 Missing declaration of "erfc": not all compilers have it as an internal 2008-02-12 20:15:17 +00:00
efield.f90 *** empty log message *** 2008-05-15 15:06:05 +00:00
eigs0.f90 - cleanup of scalapack and other linear algebra subroutines 2008-12-08 12:55:54 +00:00
electrons.f90 - New verbosity rules: 2008-10-28 17:38:01 +00:00
emptystates.f90 - again on ortho_group, small fix in group creation 2007-08-11 15:48:11 +00:00
ensemble_dft.f90 Bug corrected for cg and ensemble dft calculations. 2008-06-27 10:45:32 +00:00
entropy.f90 More patches from Axel: 2006-12-14 08:53:47 +00:00
environment.f90 Small changes and comment lines to run CP with nimage>1. Grep for 2008-07-29 02:05:18 +00:00
exch_corr.f90 - Explicit MPI_XXXX calls substituted by calls to "mp" wrappers. 2009-01-12 17:25:16 +00:00
fft.f90 - new interface for ACML(AMD Core Math Library) fft driver 2008-08-29 13:25:46 +00:00
forceconv.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
forces.f90 - further cleanup to save some memory 2008-01-02 18:00:00 +00:00
fpmdpp.f90 - bug fix, related to the new data-file format 2008-05-24 08:48:10 +00:00
fromscra.f90 - Explicit MPI_XXXX calls substituted by calls to "mp" wrappers. 2009-01-12 17:25:16 +00:00
geninv.f90 More cleanup from Axel: 2006-12-11 10:19:53 +00:00
gradrho.f90 - new simplified fft interface and simplified call tree 2007-12-31 11:01:33 +00:00
gtable.f90 - Explicit MPI_XXXX calls substituted by calls to "mp" wrappers. 2009-01-12 17:25:16 +00:00
indices.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
init.f90 - FPMD/CP merging of ions dynamics 2008-08-03 19:04:09 +00:00
init_run.f90 - Explicit MPI_XXXX calls substituted by calls to "mp" wrappers. 2009-01-12 17:25:16 +00:00
inner_loop.f90 - Explicit MPI_XXXX calls substituted by calls to "mp" wrappers. 2009-01-12 17:25:16 +00:00
inner_loop_cold.f90 - Explicit MPI_XXXX calls substituted by calls to "mp" wrappers. 2009-01-12 17:25:16 +00:00
input.f90 - New verbosity rules: 2008-10-28 17:38:01 +00:00
ions_positions.f90 - FPMD/CP merging of ions dynamics 2008-08-03 19:04:09 +00:00
ksstates.f90 - new simplified fft interface and simplified call tree 2007-12-31 11:01:33 +00:00
main.f90 - New verbosity rules: 2008-10-28 17:38:01 +00:00
main_loops.f90 Strings Method ('smd') removed from CP and from examples. 2007-11-01 13:39:43 +00:00
mainvar.f90 - Explicit MPI_XXXX calls substituted by calls to "mp" wrappers. 2009-01-12 17:25:16 +00:00
make.depend - Explicit MPI_XXXX calls substituted by calls to "mp" wrappers. 2009-01-12 17:25:16 +00:00
metaxc.f90 elimination from CPV/metaxc.f90 of code non-specific parts that have been 2007-02-14 08:51:32 +00:00
modules.f90 - Explicit MPI_XXXX calls substituted by calls to "mp" wrappers. 2009-01-12 17:25:16 +00:00
move_electrons.f90 - clean ups 2008-08-10 18:39:17 +00:00
nl_base.f90 - Explicit MPI_XXXX calls substituted by calls to "mp" wrappers. 2009-01-12 17:25:16 +00:00
nlcc.f90 - pseudo_type/grid nullification still was giving problem (gfortran). 2008-04-27 08:58:55 +00:00
ortho.f90 - Explicit MPI_XXXX calls substituted by calls to "mp" wrappers. 2009-01-12 17:25:16 +00:00
ortho_base.f90 - Explicit MPI_XXXX calls substituted by calls to "mp" wrappers. 2009-01-12 17:25:16 +00:00
para.f90 - Explicit MPI_XXXX calls substituted by calls to "mp" wrappers. 2009-01-12 17:25:16 +00:00
path_routines.f90 Oops, USE kind => USE kinds 2008-06-16 16:49:30 +00:00
phasefactor.f90 - changes for CP ensemble-dft parallelizatio 2007-04-26 09:24:37 +00:00
polarization.f90 More patches from Axel: 2006-12-14 08:53:47 +00:00
potentials.f90 - cleanup: removed duplicate subroutines, removed the awkward section 2008-08-21 17:01:46 +00:00
pres_ai_mod.f90 Variables read in module pres_ai_mod have been added to input_parameters: 2006-12-12 15:35:11 +00:00
print_out.f90 - New verbosity rules: 2008-10-28 17:38:01 +00:00
problem_size.f90 Removal of a few occurrences of static dimensioning to "ndmx" 2007-10-17 07:47:49 +00:00
pseudo_base.f90 - cleanup: removed duplicate subroutines, removed the awkward section 2008-08-21 17:01:46 +00:00
pseudopot.f90 - cleanup: removed duplicate subroutines, removed the awkward section 2008-08-21 17:01:46 +00:00
pseudopot_sub.f90 - cleanup: removed duplicate subroutines, removed the awkward section 2008-08-21 17:01:46 +00:00
qmatrixd.f90 - Explicit MPI_XXXX calls substituted by calls to "mp" wrappers. 2009-01-12 17:25:16 +00:00
qqberry.f90 - pseudo_type/grid nullification still was giving problem (gfortran). 2008-04-27 08:58:55 +00:00
read_pseudo.f90 - Bug fix: non linear core correction was not detected in FPMD run 2008-08-03 06:48:52 +00:00
restart.f90 - cleanup 2008-12-15 12:01:06 +00:00
restart_sub.f90 - cleanup 2008-12-15 12:01:06 +00:00
runcp.f90 - further cleanup to save some memory 2008-01-02 18:00:00 +00:00
spharmonic.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
spline.f90 More patches from Axel: 2006-12-14 08:53:47 +00:00
stop_run.f90 *** empty log message *** 2008-05-15 15:06:05 +00:00
stress.f90 - cleanup: removed duplicate subroutines, removed the awkward section 2008-08-21 17:01:46 +00:00
turbo.f90 - group communicator variable substituted with intra_image_comm, 2006-03-23 09:19:43 +00:00
util.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
vanderwaals.f90 - forgotten commit, mostly clean-ups 2008-07-26 08:20:13 +00:00
vol_clu.f90 - Explicit MPI_XXXX calls substituted by calls to "mp" wrappers. 2009-01-12 17:25:16 +00:00
wannier.f90 - Explicit MPI_XXXX calls substituted by calls to "mp" wrappers. 2009-01-12 17:25:16 +00:00
wannier_base.f90 - Explicit MPI_XXXX calls substituted by calls to "mp" wrappers. 2009-01-12 17:25:16 +00:00
wave.f90 Only one random number generator is used everywhere ("randy", which 2008-11-05 20:25:20 +00:00
wave_types.f90 Some cleanup of unit conversion variables (more to come): 2006-06-16 10:10:53 +00:00
waveinit.f90 - more CP/FPMD merging 2005-09-15 16:51:35 +00:00
wf.f90 - Explicit MPI_XXXX calls substituted by calls to "mp" wrappers. 2009-01-12 17:25:16 +00:00
wrapper.f90 - LDA plus U added to CP 3.2, 2006-12-15 17:58:58 +00:00