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quantum-espresso/atomic
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giannozz 3a98e2d9d4 More patches from Axel: 
- correct an unquoted string (iosys) in PW/input.f90:483
(this was the cause of tonight compilation failere)
- correct a few incorrect format strings
- make more use of the constants module and thus
  provide more consistent units. NOTE, this has some
  numerical changes in the outputs, as in some places
  rather low precision and inconsistent numbers were
  used for unit conversion.
- convert all(?) single precision constants to double
  using the attached little perl program.
  exceptions: efermi.f90 (as it is supposed to be rewritten
  anyways), plotbands.f90 (it uses single precision everywhere,
  which may result in saving a significant amount of memory,
  so i converted the two double precision constants to single).
Unused routine 'set_fft_grid' removed


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3602 c92efa57-630b-4861-b058-cf58834340f0
 		2006-12-14 08:53:47 +00:00
..
Makefile calculation of C6 vdW coefficent using the full dft response function added 2006-11-05 02:39:16 +00:00
add_exchange.f90 More cleanup from Axel: 2006-12-02 17:58:50 +00:00
all_electron.f90 calculation of C6 vdW coefficent using the full dft response function added 2006-11-05 02:39:16 +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 patches from Axel: 2006-12-14 08:53:47 +00:00
c6_dft.f90 More patches from Axel: 2006-12-14 08:53:47 +00:00
c6_tfvw.f90 More patches from Axel: 2006-12-14 08:53:47 +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 More patches from Axel: 2006-12-14 08:53:47 +00:00
compute_phipot.f90 More patches from Axel: 2006-12-14 08:53:47 +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 More cleanup from Axel: 2006-12-02 17:58:50 +00:00
el_config.f90 More atomic code cleanup 2005-12-13 17:58:01 +00:00
elsd.f90 More patches from Axel: 2006-12-14 08:53:47 +00:00
elsdps.f90 More patches from Axel: 2006-12-14 08:53:47 +00:00
esic.f90 More patches from Axel: 2006-12-14 08:53:47 +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
make.depend More patches from Axel: 2006-12-14 08:53:47 +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 More cleanup from Axel: 2006-12-02 17:58:50 +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 More patches from Axel: 2006-12-14 08:53:47 +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 More cleanup from Axel: 2006-12-02 17:58:50 +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 More patches from Axel: 2006-12-14 08:53:47 +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 More patches from Axel: 2006-12-14 08:53:47 +00:00
write_cpmd.f90 More patches from Axel: 2006-12-14 08:53:47 +00:00
write_paw_recon.f90 Modules/functionals.f90 modified. 2005-11-02 15:42:06 +00:00
write_pseudo.f90 More patches from Axel: 2006-12-14 08:53:47 +00:00
write_results.f90 Shorthand for Rydberg is Ry, not ryd 2006-10-23 12:32:54 +00:00
write_resultsps.f90 Shorthand for Rydberg is Ry, not ryd 2006-10-23 12:32:54 +00:00
write_upf.f90 Modules/functionals.f90 modified. 2005-11-02 15:42:06 +00:00