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quantum-espresso/CPV
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marsamos f83cfca2a0 open_input_file modified to automatically detect xml. There is no nedd 
for arg -xmlinput now.
all routines calling find_free_unit or trimcheck have been
modified. 


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7926 c92efa57-630b-4861-b058-cf58834340f0
 		2011-07-04 15:27:16 +00:00
..
Makefile First attempt towards a less obscure time report, plus minor cleanup 2011-04-29 16:09:04 +00:00
atoms_type.f90 - static arrays dimensioned with natx removed 2006-03-24 18:51:06 +00:00
berry_phase.f90 a) a module displaced from Modules/ to CPV/ 2011-01-04 18:45:48 +00:00
berryion.f90 Replicated piece of code moved to a small function 2011-02-03 17:15:42 +00:00
bforceion.f90 Replicated piece of code moved to a small function 2011-02-03 17:15:42 +00:00
cell_nose.f90 Module cell_nose separated from cell_base and moved to CPV/ 2011-02-04 11:16:35 +00:00
cg.f90 wraper.f90 was actually already unused 2009-04-05 08:47:35 +00:00
cg_sub.f90 A few absurd error messages made less absurd 2011-06-16 19:57:40 +00:00
cglib.f90 Minor cleanup of unused variables 2011-03-28 20:03:00 +00:00
chargedensity.f90 - - communicator passed as imput parameter to xml I/O subroutines 2011-02-27 18:12:37 +00:00
cp_autopilot.f90 Bug fixes and output cleanup for cp.x autopilot 2009-12-09 15:41:54 +00:00
cp_emass.f90 - some verbosity issues fixed 2009-08-30 09:33:57 +00:00
cp_interfaces.f90 Minor cleanup in xml data file, minor pw-cp merge (calculation of number 2011-02-17 21:27:28 +00:00
cp_restart.f90 Fixed CPV broken by recent commit; minor LDA+U cleanup, timing 2011-04-29 09:14:55 +00:00
cplib.f90 A few absurd error messages made less absurd 2011-06-16 19:57:40 +00:00
cplib_meta.f90 Minor cleanup of unused variables 2011-03-28 20:03:00 +00:00
cpr.f90 First attempt towards a less obscure time report, plus minor cleanup 2011-04-29 16:09:04 +00:00
cpr_loop.f90 First attempt towards a less obscure time report, plus minor cleanup 2011-04-29 16:09:04 +00:00
cpr_mod.f90 - change to avoid passing unallocated parameters (some compiler may complain) 2009-11-12 17:51:19 +00:00
cprstart.f90 *** empty log message *** 2011-03-10 17:02:24 +00:00
dealloc.f90 Minor cleanup 2011-02-13 14:38:50 +00:00
dforceb.f90 Replicated piece of code moved to a small function 2011-02-03 17:15:42 +00:00
efermi.f90 changing name to the function spline to avoid conflicts with 2011-06-11 11:27:40 +00:00
efield.f90 Cleanup of "small boxes": most of the small-box stuff is contained in a few 2011-02-03 16:29:37 +00:00
eigs0.f90 - starting parallelization over bands 2010-12-28 00:18:50 +00:00
electrons.f90 - a lot of changes for band parallelization 2011-01-03 09:37:27 +00:00
electrons_nose.f90 All nose-related modules displaced into CPV 2011-02-04 11:35:47 +00:00
ensemble_dft.f90 More PW-CP variable-name unification: 2010-10-13 18:28:46 +00:00
entropy.f90 More patches from Axel: 2006-12-14 08:53:47 +00:00
exch_corr.f90 - starting parallelization over bands 2010-12-28 00:18:50 +00:00
fft.f90 Cleanup of "small boxes": most of the small-box stuff is contained in a few 2011-02-03 16:29:37 +00:00
forces.f90 - task groups variables moved inside fft_type 2011-01-23 18:12:50 +00:00
fpmdpp.f90 make.depend updated; fixed mpi initialization in (seldom-used) xctest.f90 2011-01-23 16:14:41 +00:00
fromscra.f90 Cleanup: removal of unused variables, routines related to small boxes moved 2011-02-08 09:34:15 +00:00
gradrho.f90 - more band parallelization 2010-12-29 00:18:33 +00:00
gram.f90 - cleanup 2011-01-09 23:07:03 +00:00
gtable.f90 a) a module displaced from Modules/ to CPV/ 2011-01-04 18:45:48 +00:00
gvecw.f90 - communicator passed as input to gvec init subs 2011-01-16 08:47:47 +00:00
init.f90 - removing the dependency of "fft" modules from mp_global, 2011-02-13 10:55:31 +00:00
init_run.f90 More lda+U cleanup; first minor speedup (scalar product replaced by dgemm) 2011-04-26 19:15:13 +00:00
inner_loop_cold.f90 Minor cleanup of unused variables 2011-03-28 20:03:00 +00:00
input.f90 open_input_file modified to automatically detect xml. There is no nedd 2011-07-04 15:27:16 +00:00
ions_nose.f90 All nose-related modules displaced into CPV 2011-02-04 11:35:47 +00:00
ions_positions.f90 Funny error with debug flags: you cannot use the same variable twice as 2010-04-07 16:45:01 +00:00
ksstates.f90 - communicator passed as imput parameter to xml I/O subroutines 2011-02-27 18:13:30 +00:00
ldaU.f90 Yet another bug in CP+LDA+U: one of the last "fixes" was incomplete. Forces in 2011-06-02 14:45:29 +00:00
ldaUpen.f90 Cleanup of lda+U in CP - nothing substantial yet 2011-04-25 20:28:19 +00:00
mainvar.f90 - cleanup 2011-01-07 18:19:22 +00:00
make.depend make.depend updated 2011-05-05 14:18:37 +00:00
makov_payne.f90 Minor cleanup 2011-01-18 20:07:00 +00:00
metaxc.f90 More variable name harmonization: ngs=>ngms 2010-11-25 22:03:05 +00:00
modules.f90 Cleanup of lda+U in CP - nothing substantial yet 2011-04-25 20:28:19 +00:00
move_electrons.f90 First attempt towards a less obscure time report, plus minor cleanup 2011-04-29 16:09:04 +00:00
newd.f90 Cleanup of "small boxes": most of the small-box stuff is contained in a few 2011-02-03 16:29:37 +00:00
nl_base.f90 - cleanup 2011-01-09 23:07:03 +00:00
nlcc.f90 Cleanup of "small boxes": most of the small-box stuff is contained in a few 2011-02-03 16:29:37 +00:00
ortho.f90 First attempt towards a less obscure time report, plus minor cleanup 2011-04-29 16:09:04 +00:00
ortho_base.f90 - more band group parallelizations 2011-02-27 18:14:13 +00:00
phasefactor.f90 - exchanging subroutines order within the same file 2011-04-22 10:42:37 +00:00
plugin_forces.f90 forgot to clean patches before commit 2011-05-17 09:39:46 +00:00
plugin_initialization.f90 forgot to clean patches before commit 2011-05-17 09:39:46 +00:00
polarization.f90 Cleanup: removal of unused variables, routines related to small boxes moved 2011-02-08 09:34:15 +00:00
potentials.f90 Minor cleanup 2011-02-04 11:12:39 +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 Minor cleanup of unused variables 2011-03-28 20:03:00 +00:00
problem_size.f90 Cleanup of "small boxes": most of the small-box stuff is contained in a few 2011-02-03 16:29:37 +00:00
pseudo_base.f90 - array becp (replicated across tasks) is substituted by becp_dist (distributed across mpi task). 2010-08-23 17:43:18 +00:00
pseudopot.f90 - more cleanups of old fpmd stuff 2009-11-22 08:26:59 +00:00
pseudopot_sub.f90 Cleanup of "small boxes": most of the small-box stuff is contained in a few 2011-02-03 16:29:37 +00:00
qmatrixd.f90 Primitive lattice vectors made uniform with PW: now they are stored, divided 2011-01-31 14:47:40 +00:00
qqberry.f90 Replicated piece of code moved to a small function 2011-02-03 17:15:42 +00:00
read_pseudo.f90 Add "/" if missing at the end of pseudo_dir and outdir, as in PW 2011-06-05 19:07:50 +00:00
restart.f90 Cleanup: removal of unused variables, routines related to small boxes moved 2011-02-08 09:34:15 +00:00
restart_sub.f90 Cleanup: removal of unused variables, routines related to small boxes moved 2011-02-08 09:34:15 +00:00
runcp.f90 More lda+U cleanup; first minor speedup (scalar product replaced by dgemm) 2011-04-26 19:15:13 +00:00
smallbox.f90 Cleanup: removal of unused variables, routines related to small boxes moved 2011-02-08 09:34:15 +00:00
smallbox_grid.f90 Cleanup of "small boxes": most of the small-box stuff is contained in a few 2011-02-03 16:29:37 +00:00
smallbox_gvec.f90 Some more smallbox cleanup 2011-02-03 17:14:47 +00:00
smallbox_lib.f90 Cleanup: removal of unused variables, routines related to small boxes moved 2011-02-08 09:34:15 +00:00
smallbox_subs.f90 Some more smallbox cleanup 2011-02-03 17:14:47 +00:00
spline.f90 Cleanup: several occurences of '' replaced with ". Preliminary to cleanup of 2010-12-06 11:46:32 +00:00
stop_run.f90 a) a module displaced from Modules/ to CPV/ 2011-01-04 18:45:48 +00:00
stress.f90 - more band parallelization 2010-12-29 00:18:33 +00:00
vofrho.f90 Small changes for vdW-DF. 2011-04-28 13:23:19 +00:00
vol_clu.f90 Primitive lattice vectors made uniform with PW: now they are stored, divided 2011-01-31 14:47:40 +00:00
wannier.f90 Minor cleanup of unused variables 2011-03-28 20:03:00 +00:00
wannier_base.f90 Removal of f_efs.h, explicit typing of CMPLX, lowercase blas/lapack 2009-08-03 07:29:20 +00:00
wave.f90 - cleanup 2011-01-09 23:07:03 +00:00
wave_types.f90 Cleanup of fixed parameters - only a few remains in parameters.f90. 2009-02-19 09:49:49 +00:00
wf.f90 Minor cleanup of unused variables 2011-03-28 20:03:00 +00:00