.. |
Makefile
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- added test in a spherical bessel function basis sets, not yet finished
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2006-05-17 16:16:55 +00:00 |
add_exchange.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
all_electron.f90
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Calculation of the frequency dependent atomic polarizability and van der Waals
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2005-11-24 16:11:56 +00:00 |
ascheq.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
ascheqlocps.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
ascheqps.f90
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Energies used for PP generation are correctly written to the header
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2006-01-24 18:37:56 +00:00 |
atomic_paw.f90
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More small changes to funct module, some clean up of the EXX part.
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2005-11-04 11:47:42 +00:00 |
c6_tfvw.f90
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Makefile and module names updated; format P should be 1P
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2006-03-07 13:29:01 +00:00 |
cfdsol.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
chargeps.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
compute_chi.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
compute_det.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
compute_phi.f90
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Do not print unnecessary warning
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2005-11-04 17:22:33 +00:00 |
compute_phipot.f90
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The sign of the wavefunction is computed again.
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2006-06-30 15:34:46 +00:00 |
compute_phius.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
compute_solution.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
descreening.f90
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Energies used for PP generation are correctly written to the header
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2006-01-24 18:37:56 +00:00 |
dfx_new.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
dir_outward.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
dirsol.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
dmixp.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
do_mesh.f90
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changed rab(mesh) into rab(ndm) in variable declaration
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2005-10-07 07:00:25 +00:00 |
drho0ofvx.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
drhoofv.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
dvex.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
el_config.f90
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More atomic code cleanup
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2005-12-13 17:58:01 +00:00 |
elsd.f90
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More small changes to funct module, some clean up of the EXX part.
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2005-11-04 11:47:42 +00:00 |
elsdps.f90
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More small changes to funct module, some clean up of the EXX part.
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2005-11-04 11:47:42 +00:00 |
esic.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
exc_t.f90
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Modules/functionals.f90 modified.
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2005-11-02 15:42:06 +00:00 |
find_qi.f90
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error (..., -1) => infomsg
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2005-08-30 16:27:58 +00:00 |
gener_pseudo.f90
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Small improvements to the output of the atomic code.
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2006-07-10 08:46:41 +00:00 |
green.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
hartree.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
int_0_inf_dr.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
integrate_inward.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
integrate_outward.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
intref.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
inward.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
ld1.f90
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Energies used for PP generation are correctly written to the header
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2006-01-24 18:37:56 +00:00 |
ld1_readin.f90
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Test with Bessel functions seems to work in all cases
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2006-05-18 13:46:08 +00:00 |
ld1_setup.f90
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Makefile and module names updated; format P should be 1P
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2006-03-07 13:29:01 +00:00 |
ld1_writeout.f90
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Modules/functionals.f90 modified.
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2005-11-02 15:42:06 +00:00 |
ld1inc.f90
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Test with Bessel functions seems to work in all cases
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2006-05-18 13:46:08 +00:00 |
lderiv.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
lderivps.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
lschps.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
new_potential.f90
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More small changes to funct module, some clean up of the EXX part.
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2005-11-04 11:47:42 +00:00 |
newd_at.f90
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- added test in a spherical bessel function basis sets, not yet finished
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2006-05-17 16:16:55 +00:00 |
nodenum.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
normalize.f90
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More atomic code cleanup
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2005-12-13 17:58:01 +00:00 |
occ_spin.f90
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More atomic code cleanup
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2005-12-13 17:58:01 +00:00 |
outward.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
parameters.f90
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Added missing copyright notice
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2005-03-21 14:33:57 +00:00 |
pseudovloc.f90
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Small improvements to the output of the atomic code.
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2006-07-10 08:46:41 +00:00 |
read_newpseudo.f90
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- added test in a spherical bessel function basis sets, not yet finished
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2006-05-17 16:16:55 +00:00 |
read_pseudo.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
read_pseudoupf.f90
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- added test in a spherical bessel function basis sets, not yet finished
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2006-05-17 16:16:55 +00:00 |
run_pseudo.f90
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- added test in a spherical bessel function basis sets, not yet finished
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2006-05-17 16:16:55 +00:00 |
run_test.f90
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Test with Bessel functions seems to work in all cases
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2006-05-18 13:46:08 +00:00 |
scf.f90
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error (..., -1) => infomsg
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2005-08-30 16:27:58 +00:00 |
seriebes.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
series.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
set_rho_core.f90
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Removed line
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2005-10-10 10:35:48 +00:00 |
set_sl3.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
sic_correction.f90
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More small changes to funct module, some clean up of the EXX part.
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2005-11-04 11:47:42 +00:00 |
start_potps.f90
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- added test in a spherical bessel function basis sets, not yet finished
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2006-05-17 16:16:55 +00:00 |
starting_potential.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
test_bessel.f90
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f90 syntax instead of machine-dependent syntax for array initialization:
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2006-05-25 15:42:00 +00:00 |
trou.f90
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All functions used to generate random number collected in a single module. Added two routines
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2006-01-25 04:24:49 +00:00 |
vdpack.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
vext.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
vpack.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
vxc_t.f90
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Modules/functionals.f90 modified.
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2005-11-02 15:42:06 +00:00 |
vxcgc.f90
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Modules/functionals.f90 modified.
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2005-11-02 15:42:06 +00:00 |
write_cpmd.f90
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alfa_core was not initialized
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2005-11-22 13:33:41 +00:00 |
write_paw_recon.f90
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Modules/functionals.f90 modified.
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2005-11-02 15:42:06 +00:00 |
write_pseudo.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
write_results.f90
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Small improvements to the output of the atomic code.
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2006-07-10 08:46:41 +00:00 |
write_resultsps.f90
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Small improvements to the output of the atomic code.
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2006-07-10 08:46:41 +00:00 |
write_upf.f90
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Modules/functionals.f90 modified.
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2005-11-02 15:42:06 +00:00 |