| .. |
|
Makefile
|
Extensive clean-up and reorganisation of meta-dynamics. The algorithm
|
2005-12-07 04:22:30 +00:00 |
|
atom.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
autopilot.f90
|
uninitialised variable nrules replaced by n_rules
|
2005-11-22 08:05:17 +00:00 |
|
basic_algebra_routines.f90
|
Cleanup. C.S.
|
2005-12-21 20:24:16 +00:00 |
|
berry_phase.f90
|
more end subroutine --> end subroutine name [Gerardo]
|
2005-05-18 09:38:45 +00:00 |
|
bfgs_module.f90
|
Fixed a syntax error. S.Z.
|
2005-10-06 20:27:16 +00:00 |
|
cell_base.f90
|
UMA => AMU everywhere . For people not speaking latin-derived languages
|
2005-10-25 13:08:29 +00:00 |
|
check_stop.f90
|
Stop by user request (prefix.EXIT) was not working for CP. Fixed and reorganised.
|
2005-12-17 17:40:37 +00:00 |
|
clocks.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
constants.f90
|
Adding conversion for dipole moment from AU to Debye. [silviu]
|
2005-11-20 21:17:49 +00:00 |
|
constraints_module.f90
|
Constraint on torsional angles implemented. Constraint on planar angle extended to work
|
2005-12-21 20:26:08 +00:00 |
|
control_flags.f90
|
- fixed a problem with the charge written in restart dir, since
|
2005-10-01 16:04:41 +00:00 |
|
descriptors.f90
|
more end subroutine --> end subroutine name [Gerardo]
|
2005-05-18 09:38:45 +00:00 |
|
electrons_base.f90
|
bug fix in subroutine set_nelup_neldw [silviu]
|
2006-01-02 21:00:12 +00:00 |
|
energies.f90
|
- some updates about SIC for fpmd calculations
|
2005-12-06 14:55:23 +00:00 |
|
fft_base.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
fft_scalar.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
fft_types.f90
|
last end subroutine --> end subroutine name [Gerardo]
|
2005-05-18 14:02:51 +00:00 |
|
functionals.f90
|
B3LYP -> B3LP otherwise dft parsing find a conflict with LYP .
|
2005-12-20 11:38:19 +00:00 |
|
griddim.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
input_parameters.f90
|
Input to cp was updated to include variable tot_magnetization, as an
|
2005-12-31 23:41:08 +00:00 |
|
io_base.f90
|
Minor cleanup
|
2005-12-28 15:57:48 +00:00 |
|
io_files.f90
|
Longer filenames for PWCOND.
|
2005-12-05 17:12:25 +00:00 |
|
io_global.f90
|
Fixed several bugs in the routines for "path-optimization":
|
2004-08-23 06:51:19 +00:00 |
|
ions_base.f90
|
- bug fix, the center of mass cdmi was defined first in real
|
2005-11-25 09:07:09 +00:00 |
|
ions_nose.f90
|
Make NH thermostat initialization more consistent when the NH thermostat is NOT used
|
2005-11-23 22:40:32 +00:00 |
|
kind.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
metadyn_base.f90
|
Fixed some bugs in the restarting procedure of meta-dynamics. C.S.
|
2005-12-09 03:50:04 +00:00 |
|
metadyn_io.f90
|
Fixed some bugs in the restarting procedure of meta-dynamics. C.S.
|
2005-12-09 03:50:04 +00:00 |
|
metadyn_vars.f90
|
Fixed some bugs in the restarting procedure of meta-dynamics. C.S.
|
2005-12-09 03:50:04 +00:00 |
|
mp.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
mp_buffers.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
mp_global.f90
|
last end subroutine --> end subroutine name [Gerardo]
|
2005-05-18 14:02:51 +00:00 |
|
mp_wave.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
parallel_include.f90
|
Added copyright notice where missing (please check)
|
2005-03-21 14:12:51 +00:00 |
|
parallel_types.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
parameters.f90
|
Several bug-fix and clean-up.
|
2005-10-20 15:22:12 +00:00 |
|
parser.f90
|
Bug fix in delete_if_present: only ionode has to remove the file.
|
2005-09-15 15:14:58 +00:00 |
|
path_base.f90
|
my old ifc 7.0 does not like unbalanced assignement statement like
|
2005-10-31 15:18:25 +00:00 |
|
path_formats.f90
|
NEB clean-up; fixed some bugs in the CP implementation. C.S.
|
2005-09-11 00:50:13 +00:00 |
|
path_io_routines.f90
|
Extensive clean-up and reorganisation of the routines for the calculation
|
2005-09-17 02:35:57 +00:00 |
|
path_opt_routines.f90
|
Several bug-fix and clean-up.
|
2005-10-20 15:22:12 +00:00 |
|
path_reparametrisation.f90
|
Several bug-fix and clean-up.
|
2005-10-20 15:22:12 +00:00 |
|
path_variables.f90
|
Several bug-fix and clean-up.
|
2005-10-20 15:22:12 +00:00 |
|
printout_base.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
pseudo_types.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
pseudodata.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
ptoolkit.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
read_cards.f90
|
Minor cleanup
|
2005-12-28 15:57:48 +00:00 |
|
read_namelists.f90
|
bug fixed in the parallel execusion of cp/pw with the new input parameters
|
2006-01-02 12:07:18 +00:00 |
|
readpseudo.f90
|
When reading UPF potentials it is better to check for end-of-file rather
|
2005-11-03 15:59:28 +00:00 |
|
recvec.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
shmem_include.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
sic.f90
|
- some updates about SIC for fpmd calculations
|
2005-12-06 14:55:23 +00:00 |
|
smallbox.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
splinelib.f90
|
There was a copy of part of the splinelib module in PW/realus.f90.
|
2005-12-21 15:12:41 +00:00 |
|
stick_base.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
timestep.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
uspp.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
version.f90
|
Version number updated
|
2005-09-24 10:07:13 +00:00 |
|
wave_base.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
wavefunctions.f90
|
Just changed
|
2005-09-02 16:37:46 +00:00 |
|
xml_io_base.f90
|
Other fixes related to the XML restart file. C.S.
|
2005-12-17 21:21:19 +00:00 |
8c05f2f1d9