| .. |
|
Makefile
|
Unused file removed
|
2005-11-23 13:36:43 +00:00 |
|
adjef.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
atoms_type.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
band_type.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
berryion.f90
|
Just added some comments
|
2005-10-25 21:41:44 +00:00 |
|
bessel.f90
|
Minor changes to error messages
|
2005-09-24 10:07:57 +00:00 |
|
bforceion.f90
|
Just added some comments
|
2005-10-25 21:41:44 +00:00 |
|
blacs.f90
|
end subroutine --> end subroutine name [Gerardo]
|
2005-05-18 08:49:38 +00:00 |
|
bmesh.f90
|
header containing the GPL license added where missing and made omogeneous.
|
2005-05-16 19:19:04 +00:00 |
|
brillouin.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
cg.f90
|
Just added some comments
|
2005-10-25 21:41:44 +00:00 |
|
cg_sub.f90
|
First batch of alpha compilation problems
|
2005-11-21 17:30:07 +00:00 |
|
cglib.f90
|
Clearer comments
|
2005-10-25 15:44:24 +00:00 |
|
charge_types.f90
|
end module --> end module name [Gerardo]
|
2005-05-18 14:24:56 +00:00 |
|
chargedensity.f90
|
- fixed a problem with the charge written in restart dir, since
|
2005-10-01 16:04:41 +00:00 |
|
chargemix.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
chi2.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
compute_fes_grads.f90
|
Few fixes and some cleanup in metadynamics. C.S.
|
2005-10-22 22:53:57 +00:00 |
|
compute_scf.f90
|
NEB clean-up; fixed some bugs in the CP implementation. C.S.
|
2005-09-11 00:50:13 +00:00 |
|
cp_emass.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
cp_fpmd.f90
|
The "qrl" array - used for compatibility with old Vanderbilt format -
|
2005-11-08 10:04:52 +00:00 |
|
cp_restart.f90
|
First batch of alpha compilation problems
|
2005-11-21 17:30:07 +00:00 |
|
cp_version.f90
|
header containing the GPL license added where missing and made omogeneous.
|
2005-05-16 19:19:04 +00:00 |
|
cplib.f90
|
Subroutine poles uses now the minimum-image convention when calculating
|
2005-11-21 23:41:29 +00:00 |
|
cplib_meta.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
cpr.f90
|
upper and lower temperature bounds for velocity rescaling were not properly
|
2005-11-23 16:10:58 +00:00 |
|
cpr_mod.f90
|
NEB clean-up; fixed some bugs in the CP implementation. C.S.
|
2005-09-11 00:50:13 +00:00 |
|
cprstart.f90
|
First experimental version of the Laio-Parrinello metadynamics. This implementation
|
2005-09-20 15:17:18 +00:00 |
|
cprsub.f90
|
References updated, some cleanup of unused routines
|
2005-11-11 16:11:22 +00:00 |
|
cptypes.f90
|
- FPMD: pseudopotential variable wsg, wnl, fnl substituted with
|
2005-08-22 14:14:13 +00:00 |
|
crayfft.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
dealloc.f90
|
- FPMD: pseudopotential variable wsg, wnl, fnl substituted with
|
2005-08-22 14:14:13 +00:00 |
|
dforceb.f90
|
Just added some comments
|
2005-10-25 21:41:44 +00:00 |
|
diis.f90
|
"enthropy" => "entropy" !
|
2005-10-19 13:57:54 +00:00 |
|
efermi.f90
|
References updated, some cleanup of unused routines
|
2005-11-11 16:11:22 +00:00 |
|
efield.f90
|
Fixed some bugs for electric field with CP
|
2005-10-24 22:06:01 +00:00 |
|
eigs0.f90
|
- CP/FPMD print out routines merged, now physical quantities are
|
2005-11-08 00:03:27 +00:00 |
|
eigsp.f90
|
- CP/FPMD print out routines merged, now physical quantities are
|
2005-11-08 00:03:27 +00:00 |
|
electrons.f90
|
- CP/FPMD print out routines merged, now physical quantities are
|
2005-11-08 00:03:27 +00:00 |
|
emptystates.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
ensemble_dft.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
entropy.f90
|
"enthropy" => "entropy" !
|
2005-10-19 13:57:54 +00:00 |
|
environment.f90
|
- Executable fpmd.x no more built, new calculation "fpmd" added, to
|
2005-09-18 23:49:24 +00:00 |
|
exch_corr.f90
|
More small changes to funct module, some clean up of the EXX part.
|
2005-11-04 11:47:42 +00:00 |
|
fft.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
fftdrv.f90
|
- fix in stress calculation for non linear core correction
|
2005-09-23 12:50:54 +00:00 |
|
fields_type.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +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
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
fpmdpp.f90
|
- fixed a problem with the charge written in restart dir, since
|
2005-10-01 16:04:41 +00:00 |
|
fromscra.f90
|
Several bug-fix and clean-up.
|
2005-10-20 15:22:12 +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 |
|
grid.f90
|
General cleanup of intrinsic functions:
|
2005-08-26 17:44:42 +00:00 |
|
gsmesh.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
gtable.f90
|
Just added some comments
|
2005-10-25 21:41:44 +00:00 |
|
guess.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
indices.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
init.f90
|
- Executable fpmd.x no more built, new calculation "fpmd" added, to
|
2005-09-18 23:49:24 +00:00 |
|
init_run.f90
|
More small changes to funct module, some clean up of the EXX part.
|
2005-11-04 11:47:42 +00:00 |
|
input.f90
|
First batch of alpha compilation problems
|
2005-11-21 17:30:07 +00:00 |
|
interfaces.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
interfaces_main.f90
|
header containing the GPL license added where missing and made omogeneous.
|
2005-05-16 19:19:04 +00:00 |
|
ions.f90
|
UMA => AMU everywhere . For people not speaking latin-derived languages
|
2005-10-25 13:08:29 +00:00 |
|
ions_positions.f90
|
- Bug fix, ionic steepest descent was not working
|
2005-11-07 16:49:32 +00:00 |
|
ksstates.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
macdep.f90
|
more end subroutine --> end subroutine name [Gerardo]
|
2005-05-18 09:10:54 +00:00 |
|
main.f90
|
Fixed C.G., ENSEMBLE-DFT,ELECTRIC FIELD
|
2005-10-21 19:41:09 +00:00 |
|
main_loops.f90
|
Clean-up of the code for the calculation of free-energy barriers.
|
2005-09-18 23:10:50 +00:00 |
|
mainvar.f90
|
More small changes to funct module, some clean up of the EXX part.
|
2005-11-04 11:47:42 +00:00 |
|
metaxc.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
miller.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
modules.f90
|
The "qrl" array - used for compatibility with old Vanderbilt format -
|
2005-11-08 10:04:52 +00:00 |
|
move_electrons.f90
|
Added a branch to the code to make sure that "lambdam" used in CP is
|
2005-11-11 00:21:03 +00:00 |
|
nl.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
nl_base.f90
|
First batch of alpha compilation problems
|
2005-11-21 17:30:07 +00:00 |
|
nlcc.f90
|
- fix in stress calculation for non linear core correction
|
2005-09-23 12:50:54 +00:00 |
|
optical.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
ortho.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
ortho_base.f90
|
Constants passed as argument must be explicit double precision
|
2005-10-20 08:28:37 +00:00 |
|
para.f90
|
charge density now is read through xml base method
|
2005-11-06 20:57:16 +00:00 |
|
path_routines.f90
|
NEB clean-up; fixed some bugs in the CP implementation. C.S.
|
2005-09-11 00:50:13 +00:00 |
|
periodic.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
phasefactor.f90
|
First batch of alpha compilation problems
|
2005-11-21 17:30:07 +00:00 |
|
polarization.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
potentials.f90
|
More small changes to funct module, some clean up of the EXX part.
|
2005-11-04 11:47:42 +00:00 |
|
print_out.f90
|
- few more useful print out for CP/FPMD
|
2005-11-09 17:57:05 +00:00 |
|
problem_size.f90
|
- pseudopotential base modules uspp_param and uspp now used
|
2005-05-18 21:01:05 +00:00 |
|
pseudo_base.f90
|
Ooopsss
|
2005-10-17 23:46:51 +00:00 |
|
pseudopot.f90
|
The "qrl" array - used for compatibility with old Vanderbilt format -
|
2005-11-08 10:04:52 +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
|
Just added some comments
|
2005-10-25 21:41:44 +00:00 |
|
qqberry.f90
|
The "qrl" array - used for compatibility with old Vanderbilt format -
|
2005-11-08 10:04:52 +00:00 |
|
read_pseudo.f90
|
The "qrl" array - used for compatibility with old Vanderbilt format -
|
2005-11-08 10:04:52 +00:00 |
|
redis.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
restart.f90
|
First batch of alpha compilation problems
|
2005-11-21 17:30:07 +00:00 |
|
restart_sub.f90
|
bug fix, wave finction velocity was not set to zero when 'tzeroe' flag is on.
|
2005-11-22 16:41:18 +00:00 |
|
rsmesh.f90
|
header containing the GPL license added where missing and made omogeneous.
|
2005-05-16 19:19:04 +00:00 |
|
runcg.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
runcg_ion.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
runcp.f90
|
- check added on SIC staff with CP
|
2005-11-09 16:33:07 +00:00 |
|
rundiis.f90
|
"enthropy" => "entropy" !
|
2005-10-19 13:57:54 +00:00 |
|
runsd.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
scalapack.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
smcp.f90
|
- CP/FPMD print out routines merged, now physical quantities are
|
2005-11-08 00:03:27 +00:00 |
|
smd.f90
|
Fixed the "massive" Nose-Hoover chains' restart information, now the number
|
2005-10-18 00:32:50 +00:00 |
|
smd_modules.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
smlam.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +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
|
Several bug-fix and clean-up.
|
2005-10-20 15:22:12 +00:00 |
|
stress.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
turbo.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
util.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
vanderwaals.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
wannier.f90
|
First batch of alpha compilation problems
|
2005-11-21 17:30:07 +00:00 |
|
wannier_base.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
wave.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
wave_types.f90
|
- FPMD: pseudopotential variable wsg, wnl, fnl substituted with
|
2005-08-22 14:14:13 +00:00 |
|
waveinit.f90
|
- more CP/FPMD merging
|
2005-09-15 16:51:35 +00:00 |
|
wf.f90
|
First batch of alpha compilation problems
|
2005-11-21 17:30:07 +00:00 |
|
wrapper.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
4c65459fa4