..
Makefile
- same eletronic occupations array between FPMD/CPV
2006-08-03 17:47:35 +00:00
adjef.f90
Misc cleanud and removal of old/obsolete/mysterious preprocessing
2006-01-24 15:54:22 +00:00
atoms_type.f90
- static arrays dimensioned with natx removed
2006-03-24 18:51:06 +00:00
berryion.f90
Misc cleanud and removal of old/obsolete/mysterious preprocessing
2006-01-24 15:54:22 +00:00
bessel.f90
- same eletronic occupations array between FPMD/CPV
2006-08-03 17:47:35 +00:00
bforceion.f90
Just added some comments
2005-10-25 21:41:44 +00:00
brillouin.f90
- group communicator variable substituted with intra_image_comm,
2006-03-23 09:19:43 +00:00
cg.f90
- removed the spin dimension from wave function in fpmd routines.
2006-07-17 09:15:34 +00:00
cg_sub.f90
- same eletronic occupations array between FPMD/CPV
2006-08-03 17:47:35 +00:00
cglib.f90
Reduce some communication.
2006-04-21 00:48:57 +00:00
chargedensity.f90
- same eletronic occupations array between FPMD/CPV
2006-08-03 17:47:35 +00:00
chargemix.f90
- same eletronic occupations array between FPMD/CPV
2006-08-03 17:47:35 +00:00
chi2.f90
- static arrays dimensioned with natx removed
2006-03-24 18:51:06 +00:00
compute_fes_grads.f90
Fixed some bugs in finite-temperature meta-dynamics. C.S.
2006-05-10 18:17:56 +00:00
compute_scf.f90
- same eletronic occupations array between FPMD/CPV
2006-08-03 17:47:35 +00:00
cp_emass.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
cp_fpmd.f90
- adding fix for dual /= 4 in fpmd run
2006-07-27 13:03:52 +00:00
cp_interfaces.f90
- undeclared variable, not reported by pgi compiler (xlf found it)
2006-08-03 17:52:34 +00:00
cp_restart.f90
- same eletronic occupations array between FPMD/CPV
2006-08-03 17:47:35 +00:00
cp_version.f90
Misc cleanud and removal of old/obsolete/mysterious preprocessing
2006-01-24 15:54:22 +00:00
cplib.f90
- same eletronic occupations array between FPMD/CPV
2006-08-03 17:47:35 +00:00
cplib_meta.f90
- same eletronic occupations array between FPMD/CPV
2006-08-03 17:47:35 +00:00
cpr.f90
- same eletronic occupations array between FPMD/CPV
2006-08-03 17:47:35 +00:00
cpr_mod.f90
- cleanups of unused features/source lines/modules
2006-06-01 10:51:33 +00:00
cprstart.f90
- cleanups of unused features/source lines/modules
2006-06-01 10:51:33 +00:00
cprsub.f90
- same eletronic occupations array between FPMD/CPV
2006-08-03 17:47:35 +00:00
dealloc.f90
- empty states calculation implemented also for CP
2006-06-22 10:05:15 +00:00
dforceb.f90
Just added some comments
2005-10-25 21:41:44 +00:00
diis.f90
- same eletronic occupations array between FPMD/CPV
2006-08-03 17:47:35 +00:00
efermi.f90
variable entrospin is correctely assigned
2006-03-08 16:50:57 +00:00
efield.f90
- static array substituted with dynamic array, to reduce
2006-03-23 18:00:12 +00:00
eigs0.f90
- same eletronic occupations array between FPMD/CPV
2006-08-03 17:47:35 +00:00
electrons.f90
- same eletronic occupations array between FPMD/CPV
2006-08-03 17:47:35 +00:00
emptystates.f90
- same eletronic occupations array between FPMD/CPV
2006-08-03 17:47:35 +00:00
ensemble_dft.f90
- static array substituted with dynamic array, to reduce
2006-03-23 18:00:12 +00:00
entropy.f90
"enthropy" => "entropy" !
2005-10-19 13:57:54 +00:00
environment.f90
- Cray XD1 workaround for large communication
2006-05-03 14:19:57 +00:00
exch_corr.f90
- same eletronic occupations array between FPMD/CPV
2006-08-03 17:47:35 +00:00
fft.f90
- same eletronic occupations array between FPMD/CPV
2006-08-03 17:47:35 +00:00
fftdrv.f90
- cleanups of unused features/source lines/modules
2006-06-01 10:51:33 +00:00
fnl.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
forceconv.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
forces.f90
- same eletronic occupations array between FPMD/CPV
2006-08-03 17:47:35 +00:00
fpmdpp.f90
- outdir is set by default to the value of the $ESPRESSO_TMPDIR
2006-08-08 18:05:16 +00:00
fromscra.f90
- same eletronic occupations array between FPMD/CPV
2006-08-03 17:47:35 +00:00
geninv.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
greenf.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
gsmesh.f90
- cleanups of unused features/source lines/modules
2006-06-01 10:51:33 +00:00
gtable.f90
- group communicator variable substituted with intra_image_comm,
2006-03-23 09:19:43 +00:00
guess.f90
- same eletronic occupations array between FPMD/CPV
2006-08-03 17:47:35 +00:00
indices.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
init.f90
- empty states calculation implemented also for CP
2006-06-22 10:05:15 +00:00
init_run.f90
- same eletronic occupations array between FPMD/CPV
2006-08-03 17:47:35 +00:00
inner_loop.f90
- same eletronic occupations array between FPMD/CPV
2006-08-03 17:47:35 +00:00
input.f90
- same eletronic occupations array between FPMD/CPV
2006-08-03 17:47:35 +00:00
ions.f90
- removed old mpi wrappers reduce.f90, that was used in CP
2006-03-27 17:01:30 +00:00
ions_positions.f90
- static arrays dimensioned with natx removed
2006-03-24 18:51:06 +00:00
ksstates.f90
- same eletronic occupations array between FPMD/CPV
2006-08-03 17:47:35 +00:00
macdep.f90
more end subroutine --> end subroutine name [Gerardo]
2005-05-18 09:10:54 +00:00
main.f90
- same eletronic occupations array between FPMD/CPV
2006-08-03 17:47:35 +00:00
main_loops.f90
- same eletronic occupations array between FPMD/CPV
2006-08-03 17:47:35 +00:00
mainvar.f90
- same eletronic occupations array between FPMD/CPV
2006-08-03 17:47:35 +00:00
metaxc.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
modules.f90
- same eletronic occupations array between FPMD/CPV
2006-08-03 17:47:35 +00:00
move_electrons.f90
- same eletronic occupations array between FPMD/CPV
2006-08-03 17:47:35 +00:00
nl.f90
- same eletronic occupations array between FPMD/CPV
2006-08-03 17:47:35 +00:00
nl_base.f90
- workaround (intel-9+mpich-1.2.6..14a):
2006-08-04 12:06:06 +00:00
nlcc.f90
- same eletronic occupations array between FPMD/CPV
2006-08-03 17:47:35 +00:00
optical.f90
- same eletronic occupations array between FPMD/CPV
2006-08-03 17:47:35 +00:00
ortho.f90
- same eletronic occupations array between FPMD/CPV
2006-08-03 17:47:35 +00:00
ortho_base.f90
- empty states calculation implemented also for CP
2006-06-22 10:05:15 +00:00
para.f90
- conforming other subroutines to new charge density files
2006-05-03 23:24:31 +00:00
path_routines.f90
Some cleanup of unit conversion variables (more to come):
2006-06-16 10:10:53 +00:00
periodic.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
phasefactor.f90
- same eletronic occupations array between FPMD/CPV
2006-08-03 17:47:35 +00:00
polarization.f90
Some cleanup of unit conversion variables (more to come):
2006-06-16 10:10:53 +00:00
potentials.f90
- same eletronic occupations array between FPMD/CPV
2006-08-03 17:47:35 +00:00
print_out.f90
- undeclared variable, not reported by pgi compiler (xlf found it)
2006-08-03 17:52:34 +00:00
problem_size.f90
- empty states calculation implemented also for CP
2006-06-22 10:05:15 +00:00
pseudo_base.f90
- new file cp_interfaces.f90 containing the interfaces
2006-07-28 10:43:10 +00:00
pseudopot.f90
- same eletronic occupations array between FPMD/CPV
2006-08-03 17:47:35 +00:00
pseudopot_sub.f90
- same eletronic occupations array between FPMD/CPV
2006-08-03 17:47:35 +00:00
pseudotab_base.f90
Some buf fix for the implementation of NEB in the CP code.
2005-08-24 13:17:28 +00:00
qmatrixd.f90
- group communicator variable substituted with intra_image_comm,
2006-03-23 09:19:43 +00:00
qqberry.f90
- same eletronic occupations array between FPMD/CPV
2006-08-03 17:47:35 +00:00
read_pseudo.f90
- bug fix, fpmd wasn't able to manage pseudo with radial grid
2006-04-09 23:38:56 +00:00
redis.f90
Misc cleanud and removal of old/obsolete/mysterious preprocessing
2006-01-24 15:54:22 +00:00
restart.f90
- same eletronic occupations array between FPMD/CPV
2006-08-03 17:47:35 +00:00
restart_sub.f90
- same eletronic occupations array between FPMD/CPV
2006-08-03 17:47:35 +00:00
runcg.f90
- same eletronic occupations array between FPMD/CPV
2006-08-03 17:47:35 +00:00
runcg_ion.f90
- same eletronic occupations array between FPMD/CPV
2006-08-03 17:47:35 +00:00
runcp.f90
- same eletronic occupations array between FPMD/CPV
2006-08-03 17:47:35 +00:00
rundiis.f90
- same eletronic occupations array between FPMD/CPV
2006-08-03 17:47:35 +00:00
runsd.f90
- same eletronic occupations array between FPMD/CPV
2006-08-03 17:47:35 +00:00
smcp.f90
- same eletronic occupations array between FPMD/CPV
2006-08-03 17:47:35 +00:00
smd.f90
- same eletronic occupations array between FPMD/CPV
2006-08-03 17:47:35 +00:00
smd_modules.f90
- bug fix, SM dynamics was crashing under some combination of input
2006-03-30 19:43:51 +00:00
smlam.f90
- static arrays dimensioned with natx removed
2006-03-24 18:51:06 +00:00
spharmonic.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
spline.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
stop_run.f90
Cleanup of NEB code. Climbing image implemented also for the string method.
2006-04-21 03:44:20 +00:00
stress.f90
- same eletronic occupations array between FPMD/CPV
2006-08-03 17:47:35 +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
- static arrays dimensioned with natx removed
2006-03-24 18:51:06 +00:00
wannier.f90
- same eletronic occupations array between FPMD/CPV
2006-08-03 17:47:35 +00:00
wannier_base.f90
Wannier functions were not printed when requested. Cleanup of wannier related
2006-03-28 04:02:36 +00:00
wave.f90
- same eletronic occupations array between FPMD/CPV
2006-08-03 17:47:35 +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
- same eletronic occupations array between FPMD/CPV
2006-08-03 17:47:35 +00:00
wrapper.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00