quantum-espresso/atomic
giannozz f8d436faf1 Calls to sph_besr to calculate r*jl(qr) replaced by calls to sph_bes
(same calling sequence, calculates jl(qr))


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3286 c92efa57-630b-4861-b058-cf58834340f0
2006-07-26 13:15:01 +00:00
..
Makefile - added test in a spherical bessel function basis sets, not yet finished 2006-05-17 16:16:55 +00:00
add_exchange.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
all_electron.f90 Calculation of the frequency dependent atomic polarizability and van der Waals 2005-11-24 16:11:56 +00:00
ascheq.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
ascheqlocps.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
ascheqps.f90 Energies used for PP generation are correctly written to the header 2006-01-24 18:37:56 +00:00
atomic_paw.f90 More small changes to funct module, some clean up of the EXX part. 2005-11-04 11:47:42 +00:00
c6_tfvw.f90 Makefile and module names updated; format P should be 1P 2006-03-07 13:29:01 +00:00
cfdsol.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
chargeps.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
compute_chi.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
compute_det.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
compute_phi.f90 Calls to sph_besr to calculate r*jl(qr) replaced by calls to sph_bes 2006-07-26 13:15:01 +00:00
compute_phipot.f90 The sign of the wavefunction is computed again. 2006-06-30 15:34:46 +00:00
compute_phius.f90 Calls to sph_besr to calculate r*jl(qr) replaced by calls to sph_bes 2006-07-26 13:15:01 +00:00
compute_solution.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
descreening.f90 Energies used for PP generation are correctly written to the header 2006-01-24 18:37:56 +00:00
dfx_new.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
dir_outward.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
dirsol.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
dmixp.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
do_mesh.f90 Calls to sph_besr to calculate r*jl(qr) replaced by calls to sph_bes 2006-07-26 13:15:01 +00:00
drho0ofvx.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
drhoofv.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
dvex.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
el_config.f90 More atomic code cleanup 2005-12-13 17:58:01 +00:00
elsd.f90 More small changes to funct module, some clean up of the EXX part. 2005-11-04 11:47:42 +00:00
elsdps.f90 More small changes to funct module, some clean up of the EXX part. 2005-11-04 11:47:42 +00:00
esic.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
exc_t.f90 Modules/functionals.f90 modified. 2005-11-02 15:42:06 +00:00
find_qi.f90 Calls to sph_besr to calculate r*jl(qr) replaced by calls to sph_bes 2006-07-26 13:15:01 +00:00
gener_pseudo.f90 Small improvements to the output of the atomic code. 2006-07-10 08:46:41 +00:00
green.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
hartree.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
int_0_inf_dr.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
integrate_inward.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
integrate_outward.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
intref.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
inward.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
ld1.f90 Energies used for PP generation are correctly written to the header 2006-01-24 18:37:56 +00:00
ld1_readin.f90 Small changes. 2006-07-26 11:42:50 +00:00
ld1_setup.f90 Makefile and module names updated; format P should be 1P 2006-03-07 13:29:01 +00:00
ld1_writeout.f90 Modules/functionals.f90 modified. 2005-11-02 15:42:06 +00:00
ld1inc.f90 Test with Bessel functions seems to work in all cases 2006-05-18 13:46:08 +00:00
lderiv.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
lderivps.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
lschps.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
new_potential.f90 More small changes to funct module, some clean up of the EXX part. 2005-11-04 11:47:42 +00:00
newd_at.f90 - added test in a spherical bessel function basis sets, not yet finished 2006-05-17 16:16:55 +00:00
nodenum.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
normalize.f90 More atomic code cleanup 2005-12-13 17:58:01 +00:00
occ_spin.f90 More atomic code cleanup 2005-12-13 17:58:01 +00:00
outward.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
parameters.f90 Added missing copyright notice 2005-03-21 14:33:57 +00:00
pseudovloc.f90 Small improvements to the output of the atomic code. 2006-07-10 08:46:41 +00:00
read_newpseudo.f90 - added test in a spherical bessel function basis sets, not yet finished 2006-05-17 16:16:55 +00:00
read_pseudo.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
read_pseudoupf.f90 - added test in a spherical bessel function basis sets, not yet finished 2006-05-17 16:16:55 +00:00
run_pseudo.f90 - added test in a spherical bessel function basis sets, not yet finished 2006-05-17 16:16:55 +00:00
run_test.f90 Test with Bessel functions seems to work in all cases 2006-05-18 13:46:08 +00:00
scf.f90 error (..., -1) => infomsg 2005-08-30 16:27:58 +00:00
seriebes.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
series.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
set_rho_core.f90 Removed line 2005-10-10 10:35:48 +00:00
set_sl3.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
sic_correction.f90 More small changes to funct module, some clean up of the EXX part. 2005-11-04 11:47:42 +00:00
start_potps.f90 - added test in a spherical bessel function basis sets, not yet finished 2006-05-17 16:16:55 +00:00
starting_potential.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
test_bessel.f90 f90 syntax instead of machine-dependent syntax for array initialization: 2006-05-25 15:42:00 +00:00
trou.f90 All functions used to generate random number collected in a single module. Added two routines 2006-01-25 04:24:49 +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
vxc_t.f90 Modules/functionals.f90 modified. 2005-11-02 15:42:06 +00:00
vxcgc.f90 Modules/functionals.f90 modified. 2005-11-02 15:42:06 +00:00
write_cpmd.f90 alfa_core was not initialized 2005-11-22 13:33:41 +00:00
write_paw_recon.f90 Modules/functionals.f90 modified. 2005-11-02 15:42:06 +00:00
write_pseudo.f90 dbl => DP (defined as previously dbl was) 2005-08-28 14:09:42 +00:00
write_results.f90 Small improvements to the output of the atomic code. 2006-07-10 08:46:41 +00:00
write_resultsps.f90 Small improvements to the output of the atomic code. 2006-07-10 08:46:41 +00:00
write_upf.f90 Modules/functionals.f90 modified. 2005-11-02 15:42:06 +00:00