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quantum-espresso/atomic
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giannozz 8cab67540f First attempt towards an easier to plot format for atomic pseudo-wavefunctions. 
Not sure it works in all cases, though. The format of file_wavefunctionsps
is basically unchanged, but all-electron wavefunctions are added in the
right side of the file, with the same ordering and lables


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5386 c92efa57-630b-4861-b058-cf58834340f0
 		2009-02-06 18:17:17 +00:00
..
Makefile Added subroutine compute_relpert in atomic/ in order to compute 2008-05-30 09:43:42 +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 New boundary conditions introduced also in dir_outward. 2007-10-06 15:04:27 +00:00
ascheqps.f90 nullify_pseudo_upf: modified according to advice from Nathalie, plus added a few missing "nullify" 2008-04-24 15:26:26 +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
ascheqps_old.f90 The routine ascheqps substituted with a more precise routine. 2007-10-21 14:59:56 +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 two small bugs in c6 calculation fixed. 2007-09-25 13:20:52 +00:00
c6_tfvw.f90 make.depend updates + a couple of small additions in PW/rad_paw_routines and atomic/c6_tfvw 2007-10-31 10:31:55 +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_det.f90 a radial_grid_type is introduced in Modules and used in atomic-related part 2007-08-12 00:08:53 +00:00
compute_phi.f90 Cleanup. 2007-12-14 08:28:54 +00:00
compute_phi_tm.f90 explicit declaration of variables in ld1inc in all routines. 2007-08-17 21:54:59 +00:00
compute_phius.f90 some changes in atomic code. 2008-01-13 21:55:08 +00:00
compute_potps.f90 explicit declaration of variables in ld1inc in all routines. 2007-08-17 21:54:59 +00:00
compute_potps_new.f90 fix 2008-01-23 14:28:44 +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 Clean up and small change. Now compute_phi stops if the wavefunction has 2007-09-03 06:32:31 +00:00
descreening.f90 PAW Q pseudization could not work in the US-PP case. Substituted with a 2007-12-20 15:36:19 +00:00
dfx_new.f90 calculation on OEP was problematic for one-electron case 2008-05-09 15:55:01 +00:00
dir_outward.f90 New boundary conditions introduced also in dir_outward. 2007-10-06 15:04:27 +00:00
dirsol.f90 Changed the boundary conditions for starting the solution in the 2007-10-05 14:01:38 +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 a radial_grid_type is introduced in Modules and used in atomic-related part 2007-08-12 00:08:53 +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 Introduced two new variables in namelist test. lsdts(nc) is the lsd of 2007-08-29 14:51:37 +00:00
elsdps.f90 Clean-up of the routines that calculate the total energy. 2007-08-22 17:06:24 +00:00
elsdps_paw.f90 Reintroduced the changes to the paw pseudopotential generetion, not merged 2007-09-20 08:24:33 +00:00
esic.f90 explicit declaration of variables in ld1inc in all routines. 2007-08-17 21:54:59 +00:00
export_upf.f90 Uninitialized variables related to 1/r pseudopotentials 2009-02-01 14:27:53 +00:00
find_qi.f90 some changes in atomic code. 2008-01-13 21:55:08 +00:00
gener_pseudo.f90 Little voodoo change in paw_onecenter to prevent extremely uncommond but 2008-07-22 12:41:30 +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 Small changes. More clear error messages. 2007-09-26 10:12:03 +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 Routine write_fake_pseudo extracted from ld1.f90 and named write_ae_pseudo. 2008-05-17 10:36:59 +00:00
ld1_readin.f90 More explicit error message 2009-02-04 20:57:48 +00:00
ld1_setup.f90 Misc small changes for Alpha compilation warning, by G. Cantele 2008-03-06 20:02:06 +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 A new option (lloc=-2) is introduced in order to define a local potential 2008-01-22 22:40:27 +00:00
lderivps.f90 Bug fix. In some cases the pseudo logaritmic derivatives could be unprecise. 2007-09-25 09:47:42 +00:00
lschps.f90 Small changes. More clear error messages. 2007-09-26 10:12:03 +00:00
make.depend New feature, density counter-charge correction (I.Dabo+N.marzari), added. 2008-06-11 10:47:40 +00:00
new_potential.f90 Clean-up of the routines that calculate the total energy. 2007-08-22 17:06:24 +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 nullify_pseudo_upf: modified according to advice from Nathalie, plus added a few missing "nullify" 2008-04-24 15:26:26 +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 PAW Q pseudization could not work in the US-PP case. Substituted with a 2007-12-20 15:36:19 +00:00
pseudovloc.f90 A new option (lloc=-2) is introduced in order to define a local potential 2008-01-22 22:40:27 +00:00
read_pseudo_ncpp.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
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 Misc small changes for Alpha compilation warning, by G. Cantele 2008-03-06 20:02:06 +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 explicit declaration of variables in ld1inc in all routines. 2007-08-17 21:54:59 +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 First attempt towards an easier to plot format for atomic pseudo-wavefunctions. 2009-02-06 18:17:17 +00:00
write_resultsps.f90 First attempt towards an easier to plot format for atomic pseudo-wavefunctions. 2009-02-06 18:17:17 +00:00
write_upf.f90 Changed the format of the version of UPF from 'a3' (was: "0.1") to 'a1', 2008-06-17 09:00:53 +00:00