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Makefile
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More USPP cleanup (or maybe mess-up) and memory reduction
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2006-03-07 13:26:52 +00:00 |
atom.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
autopilot.f90
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- Variable cell: use Cesar Da Silva's version of the damping algorithm
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2006-02-01 17:56:16 +00:00 |
basic_algebra_routines.f90
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Cleanup. C.S.
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2005-12-21 20:24:16 +00:00 |
berry_phase.f90
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- module random_numbers moved from flib to Modules to avoid
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2006-02-04 14:06:28 +00:00 |
bfgs_module.f90
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Bug fix in the BFGS algorithm: the code doesn't loop indefinitely anymore when
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2006-03-10 22:35:47 +00:00 |
cell_base.f90
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UMA => AMU everywhere . For people not speaking latin-derived languages
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2005-10-25 13:08:29 +00:00 |
check_stop.f90
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Stop by user request (prefix.EXIT) was not working for CP. Fixed and reorganised.
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2005-12-17 17:40:37 +00:00 |
clocks.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
constants.f90
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Cleanup of the dynamics module. C.S.
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2006-03-17 14:07:11 +00:00 |
constraints_module.f90
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Fixed some bugs affecting meta-dynamics.
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2006-02-03 04:12:18 +00:00 |
control_flags.f90
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calculation='bands' introduced (but not finished)
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2006-03-20 22:44:35 +00:00 |
descriptors.f90
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- FPMD/CP ortho subroutines merged as much as possible.
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2006-01-10 14:04:13 +00:00 |
electrons_base.f90
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- fft scatter (alltoallv), transpose (alltoall), itranspose (isend/irecv)
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2006-02-16 22:39:29 +00:00 |
energies.f90
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- some updates about SIC for fpmd calculations
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2005-12-06 14:55:23 +00:00 |
fft_base.f90
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- changes needed for blue gene porting
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2006-03-05 23:02:36 +00:00 |
fft_scalar.f90
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__AIX (IBM machines with essl) split into __AIX and __ESSL
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2006-03-16 18:04:33 +00:00 |
fft_types.f90
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- changes needed for blue gene porting
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2006-03-05 23:02:36 +00:00 |
functionals.f90
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B3LYP -> B3LP otherwise dft parsing find a conflict with LYP .
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2005-12-20 11:38:19 +00:00 |
griddim.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
input_parameters.f90
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calculation='bands' introduced (but not finished)
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2006-03-20 22:44:35 +00:00 |
io_base.f90
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Minor cleanup
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2005-12-28 15:57:48 +00:00 |
io_files.f90
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- Variable cell: use Cesar Da Silva's version of the damping algorithm
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2006-02-01 17:56:16 +00:00 |
io_global.f90
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Fixed several bugs in the routines for "path-optimization":
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2004-08-23 06:51:19 +00:00 |
ions_base.f90
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All functions used to generate random number collected in a single module. Added two routines
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2006-01-25 04:24:49 +00:00 |
ions_nose.f90
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Fixed several bugs in the code used to compute free-energy barriers (for both
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2006-02-27 20:06:23 +00:00 |
kind.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
metadyn_base.f90
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- Variable cell: use Cesar Da Silva's version of the damping algorithm
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2006-02-01 17:56:16 +00:00 |
metadyn_io.f90
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Fixed a bug in the restart file for meta-dynamics. C.S.
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2006-03-13 16:57:58 +00:00 |
metadyn_vars.f90
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Metadynamics cleanup. C.S.
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2006-01-13 17:27:11 +00:00 |
mp.f90
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__AIX (IBM machines with essl) split into __AIX and __ESSL
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2006-03-16 18:04:33 +00:00 |
mp_global.f90
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- adding Task Groups fft driver (Blue Gene)
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2006-03-09 09:57:03 +00:00 |
mp_wave.f90
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- fft scatter (alltoallv), transpose (alltoall), itranspose (isend/irecv)
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2006-02-16 22:39:29 +00:00 |
parallel_include.f90
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- fix for serial compilation (MPI_COMM_WORLD not known)
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2006-02-03 09:28:55 +00:00 |
parallel_types.f90
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- FPMD/CP ortho subroutines merged as much as possible.
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2006-01-10 14:04:13 +00:00 |
parameters.f90
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- changes needed for blue gene porting
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2006-03-05 23:02:36 +00:00 |
parser.f90
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__AIX (IBM machines with essl) split into __AIX and __ESSL
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2006-03-16 18:04:33 +00:00 |
path_base.f90
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Cleanup of unused variables. C.S.
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2006-03-08 04:00:02 +00:00 |
path_formats.f90
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NEB clean-up; fixed some bugs in the CP implementation. C.S.
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2005-09-11 00:50:13 +00:00 |
path_io_routines.f90
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Cleanup of unused variables. C.S.
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2006-03-08 04:00:02 +00:00 |
path_opt_routines.f90
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Removed debug printout. C.S.
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2006-03-13 16:36:20 +00:00 |
path_reparametrisation.f90
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Cleanup of unused variables. C.S.
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2006-03-08 04:00:02 +00:00 |
path_variables.f90
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Cleanup of unused variables. C.S.
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2006-03-08 04:00:02 +00:00 |
printout_base.f90
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Added an option to the CP output routine to print out various files with
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2006-03-16 03:41:21 +00:00 |
pseudo_types.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
pseudodata.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
ptoolkit.f90
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__AIX (IBM machines with essl) split into __AIX and __ESSL
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2006-03-16 18:04:33 +00:00 |
random_numbers.f90
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- module random_numbers moved from flib to Modules to avoid
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2006-02-04 14:06:28 +00:00 |
read_cards.f90
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- added check on end-of-file when reading atomic data
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2006-03-08 10:08:58 +00:00 |
read_namelists.f90
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calculation='bands' introduced (but not finished)
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2006-03-20 22:44:35 +00:00 |
read_upf.f90
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functions scan_begin, scan_end must be public
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2006-03-07 14:00:10 +00:00 |
read_uspp.f90
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- combined index instead of two symmetric indices for array dqrad
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2006-03-15 11:23:03 +00:00 |
recvec.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
shmem_include.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
sic.f90
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- some updates about SIC for fpmd calculations
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2005-12-06 14:55:23 +00:00 |
smallbox.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
splinelib.f90
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There was a copy of part of the splinelib module in PW/realus.f90.
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2005-12-21 15:12:41 +00:00 |
stick_base.f90
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- changes needed for blue gene porting
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2006-03-05 23:02:36 +00:00 |
task_groups.f90
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- adding Task Groups fft driver (Blue Gene)
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2006-03-09 09:57:03 +00:00 |
timestep.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
uspp.f90
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- memory usage of arrays qradb, dqrad reduced whenever the maximum number
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2006-03-06 10:39:38 +00:00 |
version.f90
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- Version number updated to 3.1
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2006-01-26 16:42:14 +00:00 |
wave_base.f90
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- added check on end-of-file when reading atomic data
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2006-03-08 10:08:58 +00:00 |
wavefunctions.f90
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Just changed
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2005-09-02 16:37:46 +00:00 |
xml_io_base.f90
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Added a comment line to the xml_io_base.f90 to make it easy to get back
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2006-03-16 01:58:44 +00:00 |