| .. |
|
Makefile
|
Cleanup.
|
2009-05-01 13:05:52 +00:00 |
|
add_exchange.f90
|
explicit declaration of variables in ld1inc in all routines.
|
2007-08-17 21:54:59 +00:00 |
|
all_electron.f90
|
Added subroutine compute_relpert in atomic/ in order to compute
|
2008-05-30 09:43:42 +00:00 |
|
ascheq.f90
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +00:00 |
|
ascheqps.f90
|
Small bug fix: problem with format.
|
2009-02-25 16:30:04 +00:00 |
|
ascheqps_drv.f90
|
On popular request: added the possibility to save all-electron and pseudo
|
2008-04-16 10:12:11 +00:00 |
|
atomic_paw.f90
|
Bug fix: after the recent commits the atomic code was unable to make the
|
2008-04-29 13:36:38 +00:00 |
|
c6_dft.f90
|
Other routines with unused variables, and removed old unused routines.
|
2009-02-25 16:51:30 +00:00 |
|
c6_tfvw.f90
|
Output shortened.
|
2009-05-01 12:53:06 +00:00 |
|
calculate_gipaw_orbitals.f90
|
Added the possibility for obtaining the information for (GI)PAW
|
2008-03-19 15:44:19 +00:00 |
|
cfdsol.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
chargeps.f90
|
PAW Q pseudization could not work in the US-PP case. Substituted with a
|
2007-12-20 15:36:19 +00:00 |
|
compute_chi.f90
|
bugfix, as radial grids are now only allocated up to mesh.
|
2008-04-18 12:36:15 +00:00 |
|
compute_chi_tm.f90
|
explicit declaration of variables in ld1inc in all routines.
|
2007-08-17 21:54:59 +00:00 |
|
compute_phi.f90
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +00:00 |
|
compute_phi_tm.f90
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +00:00 |
|
compute_phius.f90
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +00:00 |
|
compute_potps.f90
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +00:00 |
|
compute_potps_new.f90
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +00:00 |
|
compute_q_3bess.f90
|
Missing routine in previous commit.
|
2007-12-20 15:46:00 +00:00 |
|
compute_relpert.f90
|
Added subroutine compute_relpert in atomic/ in order to compute
|
2008-05-30 09:43:42 +00:00 |
|
compute_solution.f90
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +00:00 |
|
descreening.f90
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +00:00 |
|
dfx_new.f90
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +00:00 |
|
dir_outward.f90
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +00:00 |
|
dirsol.f90
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +00:00 |
|
dmixp.f90
|
Small change: unit 6 substituted with the global variable stdout.
|
2007-06-26 07:38:38 +00:00 |
|
drho0ofvx.f90
|
explicit declaration of variables in ld1inc in all routines.
|
2007-08-17 21:54:59 +00:00 |
|
drhoofv.f90
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +00:00 |
|
dvex.f90
|
a radial_grid_type is introduced in Modules and used in atomic-related part
|
2007-08-12 00:08:53 +00:00 |
|
el_config.f90
|
Error messages a bit more verbose.
|
2008-01-15 15:44:04 +00:00 |
|
elsd.f90
|
Clean-up of the routines that calculate the total energy.
|
2007-08-22 17:06:24 +00:00 |
|
elsd_highv.f90
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +00:00 |
|
elsdps.f90
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +00:00 |
|
elsdps_paw.f90
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +00:00 |
|
esic.f90
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +00:00 |
|
export_upf.f90
|
UPFv2.0.1 introduced with a check for bug reported by ADC on 2009/03/16
|
2009-04-02 16:11:13 +00:00 |
|
find_qi.f90
|
Added a check to avoid the possibility of an infinite loop.
|
2009-04-03 09:28:54 +00:00 |
|
gener_pseudo.f90
|
In the paw case Q pseudization is done elsewhere. No need to make it here.
|
2009-05-01 13:01:32 +00:00 |
|
grad_log.f90
|
Added subroutine compute_relpert in atomic/ in order to compute
|
2008-05-30 09:43:42 +00:00 |
|
green.f90
|
a radial_grid_type is introduced in Modules and used in atomic-related part
|
2007-08-12 00:08:53 +00:00 |
|
import_upf.f90
|
Uninitialized variables related to 1/r pseudopotentials
|
2009-02-01 14:27:53 +00:00 |
|
int_0_inf_dr.f90
|
Misc small changes for Alpha compilation warning, by G. Cantele
|
2008-03-06 20:02:06 +00:00 |
|
integrate_inward.f90
|
a radial_grid_type is introduced in Modules and used in atomic-related part
|
2007-08-12 00:08:53 +00:00 |
|
integrate_outward.f90
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +00:00 |
|
intref.f90
|
a radial_grid_type is introduced in Modules and used in atomic-related part
|
2007-08-12 00:08:53 +00:00 |
|
inward.f90
|
a radial_grid_type is introduced in Modules and used in atomic-related part
|
2007-08-12 00:08:53 +00:00 |
|
ld1.f90
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +00:00 |
|
ld1_readin.f90
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +00:00 |
|
ld1_setup.f90
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +00:00 |
|
ld1_writeout.f90
|
nullify_pseudo_upf: modified according to advice from Nathalie, plus added a few missing "nullify"
|
2008-04-24 15:26:26 +00:00 |
|
ld1inc.f90
|
Added subroutine compute_relpert in atomic/ in order to compute
|
2008-05-30 09:43:42 +00:00 |
|
lderiv.f90
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +00:00 |
|
lderivps.f90
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +00:00 |
|
lschps.f90
|
Other routines with unused variables, and removed old unused routines.
|
2009-02-25 16:51:30 +00:00 |
|
make.depend
|
- outdated dependencies
|
2009-04-05 08:02:28 +00:00 |
|
new_potential.f90
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +00:00 |
|
newd_at.f90
|
PAW Q pseudization could not work in the US-PP case. Substituted with a
|
2007-12-20 15:36:19 +00:00 |
|
nodenum.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
normalize.f90
|
nullify_pseudo_upf: modified according to advice from Nathalie, plus added a few missing "nullify"
|
2008-04-24 15:26:26 +00:00 |
|
occ_spin.f90
|
More clear error handling in the pseudopotential KS equation.
|
2007-10-11 15:14:49 +00:00 |
|
outward.f90
|
a radial_grid_type is introduced in Modules and used in atomic-related part
|
2007-08-12 00:08:53 +00:00 |
|
parameters.f90
|
Reintroduced the changes to the paw pseudopotential generetion, not merged
|
2007-09-20 08:24:33 +00:00 |
|
partial_wave_expansion.f90
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +00:00 |
|
paw_type.f90
|
- pseudo_type/grid nullification still was giving problem (gfortran).
|
2008-04-27 08:58:55 +00:00 |
|
pseudo_q.f90
|
Use rmatch_augfun also in the US case.
|
2009-05-01 12:44:37 +00:00 |
|
pseudovloc.f90
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +00:00 |
|
read_pseudo_ncpp.f90
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +00:00 |
|
read_pseudo_rrkj3.f90
|
This is a quite complex check-in, but actually not very much is done. Changelog follows.
|
2008-04-03 15:50:43 +00:00 |
|
run_pseudo.f90
|
Added the possibility for obtaining the information for (GI)PAW
|
2008-03-19 15:44:19 +00:00 |
|
run_test.f90
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +00:00 |
|
scf.f90
|
Added subroutine compute_relpert in atomic/ in order to compute
|
2008-05-30 09:43:42 +00:00 |
|
seriebes.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
set_psi_in.f90
|
some changes in atomic code.
|
2008-01-13 21:55:08 +00:00 |
|
set_rc_rv.f90
|
Missing routines in previous commit.
|
2007-08-29 09:59:07 +00:00 |
|
set_rho_core.f90
|
Small changes.
|
2007-10-21 15:20:24 +00:00 |
|
set_sl3.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
sic_correction.f90
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +00:00 |
|
start_potps.f90
|
On popular request: added the possibility to save all-electron and pseudo
|
2008-04-16 10:12:11 +00:00 |
|
starting_potential.f90
|
Introduced two new variables in namelist test. lsdts(nc) is the lsd of
|
2007-08-29 14:51:37 +00:00 |
|
test_bessel.f90
|
A few more verbose error messages and a bit of cleanup.
|
2008-01-24 16:55:47 +00:00 |
|
trou.f90
|
Only one random number generator is used everywhere ("randy", which
|
2008-11-05 20:25:20 +00:00 |
|
v_of_rho_at.f90
|
Missing routines in previous commit.
|
2007-08-29 09:59:07 +00:00 |
|
vdpack.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
vext.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
vpack.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
|
write_ae_pseudo.f90
|
Routine write_fake_pseudo extracted from ld1.f90 and named write_ae_pseudo.
|
2008-05-17 10:36:59 +00:00 |
|
write_cpmd.f90
|
configure updated (only configure.ac had been previously updated).
|
2007-06-20 17:04:47 +00:00 |
|
write_paw_recon.f90
|
This is a quite complex check-in, but actually not very much is done. Changelog follows.
|
2008-04-03 15:50:43 +00:00 |
|
write_pseudo.f90
|
configure updated (only configure.ac had been previously updated).
|
2007-06-20 17:04:47 +00:00 |
|
write_results.f90
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +00:00 |
|
write_resultsps.f90
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +00:00 |
|
write_upf.f90
|
Minor partial cleanup. Many routines declared unused variables. Many others
|
2009-02-25 15:58:53 +00:00 |
fec02690a1