..
Makefile
Objects in PW, PH, CPV are stored into libraries (libpw.a, libph.a,
2006-10-03 19:26:15 +00:00
atom.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
autopilot.f90
- confusing scradir substituted everywhere with outdir,
2006-08-12 12:27:56 +00:00
basic_algebra_routines.f90
Cleanup. C.S.
2005-12-21 20:24:16 +00:00
berry_phase.f90
- init_pool moved to mp_global (it is now used by CP too)
2006-03-26 17:14:44 +00:00
bfgs_module.f90
Clean-up of bfgs-related stuff. C.S.
2006-09-12 14:06:31 +00:00
cell_base.f90
Cleanup in constants: factem => 1/k_boltzmann
2006-09-12 17:11:36 +00:00
check_stop.f90
More installation cleanup (or maybe messup): "configure" should now
2006-09-21 15:23:47 +00:00
clocks.f90
Header updated. C.S
2006-09-12 14:07:53 +00:00
constants.f90
Cleanup in constants: factem => 1/k_boltzmann
2006-09-12 17:11:36 +00:00
constraints_module.f90
- fixed a bug in FPMD + constrained dynamics.
2006-09-11 11:06:42 +00:00
control_flags.f90
- new verbosity option: verbosity = 'default+projwfc'
2006-08-11 15:39:37 +00:00
descriptors.f90
- FPMD/CP ortho subroutines merged as much as possible.
2006-01-10 14:04:13 +00:00
electrons_base.f90
- more subroutines taken out from modules
2006-08-11 08:29:52 +00:00
energies.f90
- cleanups
2006-07-27 13:01:59 +00:00
fft_base.f90
- minor clean-ups, commented out lines removed
2006-08-29 09:36:54 +00:00
fft_scalar.f90
More installation cleanup (or maybe messup): "configure" should now
2006-09-21 15:23:47 +00:00
fft_types.f90
- changes needed for blue gene porting
2006-03-05 23:02:36 +00:00
functionals.f90
B3LYP -> B3LP otherwise dft parsing find a conflict with LYP .
2005-12-20 11:38:19 +00:00
griddim.f90
- important bug fix, core correction in CP was not properly set,
2006-04-02 21:29:28 +00:00
input_parameters.f90
Input variable tqr meved from control namelist to electrons namelist.
2006-09-15 18:35:28 +00:00
io_files.f90
pw2wannier90 changed so as to conform to new definition of wannier.nnkp file.
2006-03-22 17:13:21 +00:00
io_global.f90
- Cray XD1 workaround for large communication
2006-05-03 14:19:57 +00:00
ions_base.f90
Cleanup in constants: factem => 1/k_boltzmann
2006-09-12 17:11:36 +00:00
ions_nose.f90
Cleanup in constants: factem => 1/k_boltzmann
2006-09-12 17:11:36 +00:00
kind.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
make.depend
There is no reason to generate dependencies every time. Files
2006-09-21 17:49:53 +00:00
metadyn_base.f90
Clean-up of routines used for meta-dynamics and for the calculation of
2006-09-12 18:28:57 +00:00
metadyn_io.f90
Cleanup of unused variables. C.S.
2006-06-22 13:21:17 +00:00
metadyn_vars.f90
Clean-up of routines used for meta-dynamics and for the calculation of
2006-09-12 18:28:57 +00:00
mp.f90
- Cray XD1 workaround for large communication
2006-05-03 14:19:57 +00:00
mp_global.f90
- Cray XD1 workaround for large communication
2006-05-03 14:19:57 +00:00
mp_wave.f90
- init_pool moved to mp_global (it is now used by CP too)
2006-03-26 17:14:44 +00:00
parallel_include.f90
- fix for serial compilation (MPI_COMM_WORLD not known)
2006-02-03 09:28:55 +00:00
parallel_types.f90
- FPMD/CP ortho subroutines merged as much as possible.
2006-01-10 14:04:13 +00:00
parameters.f90
Max number of k-points reset to its previous (and exceedingly large) value
2006-08-24 08:47:13 +00:00
parser.f90
Support for Mac OS-X (Intel) with g95 added in configure
2006-09-11 12:56:12 +00:00
path_base.f90
Clean-up of routines used for meta-dynamics and for the calculation of
2006-09-12 18:28:57 +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
Clean-up of routines used for meta-dynamics and for the calculation of
2006-09-12 18:28:57 +00:00
path_opt_routines.f90
neb&string: fixed a bug in the broyden algorithm (only for string).
2006-04-24 13:01:38 +00:00
path_reparametrisation.f90
neb&string: fixed a bug in the broyden algorithm (only for string).
2006-04-24 13:01:38 +00:00
path_variables.f90
Clean-up of routines used for meta-dynamics and for the calculation of
2006-09-12 18:28:57 +00:00
printout_base.f90
- init_pool moved to mp_global (it is now used by CP too)
2006-03-26 17:14:44 +00:00
pseudo_types.f90
oops, lloc is NOT written into UPF pseudopotentials...
2006-04-27 16:19:24 +00:00
pseudodata.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
ptoolkit.f90
Routines for parallel basic algebra used by the parallel eigensolver moved from
2006-09-12 20:54:09 +00:00
random_numbers.f90
Small bug fix.
2006-07-03 10:06:14 +00:00
read_cards.f90
Added a new constraint type (bennett projection). Code provided by Guido Roma.
2006-06-22 13:15:32 +00:00
read_namelists.f90
Input variable tqr meved from control namelist to electrons namelist.
2006-09-15 18:35:28 +00:00
read_upf.f90
oops, lloc is NOT written into UPF pseudopotentials...
2006-04-27 16:19:24 +00:00
read_uspp.f90
g95 doesn't like reading a character variable into a real variable
2006-09-12 12:55:30 +00:00
recvec.f90
- init_pool moved to mp_global (it is now used by CP too)
2006-03-26 17:14:44 +00:00
shmem_include.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
sic.f90
- static array substituted with dynamic array, to reduce
2006-03-23 18:00:12 +00:00
smallbox.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
splinelib.f90
New function splint_deriv: compute spline's first derivative.
2006-09-15 08:02:57 +00:00
stick_base.f90
Workaround for Pathscale compiler bug (by Paolo Cazzato)
2006-07-27 13:11:51 +00:00
task_groups.f90
- Cray XD1 workaround for large communication
2006-05-03 14:19:57 +00:00
timestep.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
uspp.f90
- memory usage of arrays qradb, dqrad reduced whenever the maximum number
2006-03-06 10:39:38 +00:00
version.f90
More installation cleanup (or maybe messup): "configure" should now
2006-09-21 15:23:47 +00:00
wannier.f90
small changes to pw -> wannier90
2006-04-26 07:38:22 +00:00
wave_base.f90
- removed the spin dimension from wave function in fpmd routines.
2006-07-17 09:15:34 +00:00
wavefunctions.f90
- removed the spin dimension from wave function in fpmd routines.
2006-07-17 09:15:34 +00:00
xml_io_base.f90
- In write counter, create_directory already perform check on
2006-09-19 10:51:52 +00:00