.. |
Makefile
|
Problem fix: zue + gamma_gamma tricks was not implemented. Example09
|
2008-09-18 13:21:43 +00:00 |
add_dkmds.f90
|
More cleanup (?): modules "uspp" and "symme" extracted from "pwcom"
|
2008-08-23 17:55:06 +00:00 |
add_for_charges.f90
|
More cleanup (?): modules "uspp" and "symme" extracted from "pwcom"
|
2008-08-23 17:55:06 +00:00 |
add_zstar_ue.f90
|
Several improvements, problems/bug fixes needed for the grid.
|
2008-10-23 14:47:04 +00:00 |
add_zstar_ue_us.f90
|
Several improvements, problems/bug fixes needed for the grid.
|
2008-10-23 14:47:04 +00:00 |
addcore.f90
|
Redundant variable nlcc eliminated
|
2007-10-29 10:20:01 +00:00 |
adddvepsi_us.f90
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More cleanup (?): modules "uspp" and "symme" extracted from "pwcom"
|
2008-08-23 17:55:06 +00:00 |
adddvscf.f90
|
tvanp --> upf%tvanp.
|
2007-11-10 09:16:00 +00:00 |
addnlcc.f90
|
A tentative to improve the phonon recover.
|
2008-07-23 08:46:48 +00:00 |
addnlcc_zstar_eu_us.f90
|
scf_mod again..
|
2007-11-01 11:19:31 +00:00 |
addusdbec.f90
|
Clean up.
|
2008-08-27 16:45:56 +00:00 |
addusdbec_nc.f90
|
Clean up.
|
2008-08-27 16:45:56 +00:00 |
addusddens.f90
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More cleanup (?): modules "uspp" and "symme" extracted from "pwcom"
|
2008-08-23 17:55:06 +00:00 |
addusddense.f90
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More cleanup (?): modules "uspp" and "symme" extracted from "pwcom"
|
2008-08-23 17:55:06 +00:00 |
addusdynmat.f90
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More cleanup (?): modules "uspp" and "symme" extracted from "pwcom"
|
2008-08-23 17:55:06 +00:00 |
addusldos.f90
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More cleanup (?): modules "uspp" and "symme" extracted from "pwcom"
|
2008-08-23 17:55:06 +00:00 |
allocate_part.f90
|
A tentative to improve the phonon recover.
|
2008-07-23 08:46:48 +00:00 |
allocate_phq.f90
|
Several improvements, problems/bug fixes needed for the grid.
|
2008-10-23 14:47:04 +00:00 |
bcast_ph_input.f90
|
Several improvements, problems/bug fixes needed for the grid.
|
2008-10-23 14:47:04 +00:00 |
bcast_ph_input1.f90
|
Cleanup.
|
2008-07-21 08:15:42 +00:00 |
ccg_psi.f90
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More cleanup from Axel:
|
2006-12-02 17:58:50 +00:00 |
cch_psi_all.f90
|
More cleanup (?): modules "uspp" and "symme" extracted from "pwcom"
|
2008-08-23 17:55:06 +00:00 |
cft_wave.f90
|
Starting cleanup of the phonon code. Routine cft_wave generalized to
|
2008-05-15 14:56:59 +00:00 |
cg_psi.f90
|
Phonon in the noncollinear and spin-orbit case. Routines with small changes.
|
2007-02-08 13:07:07 +00:00 |
cgsolve_all.f90
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- reduce replaced by mp_sum
|
2008-04-18 17:05:56 +00:00 |
ch_psi_all.f90
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More cleanup (?): modules "uspp" and "symme" extracted from "pwcom"
|
2008-08-23 17:55:06 +00:00 |
check_restart_recover.f90
|
A tentative to improve the phonon recover.
|
2008-07-23 08:46:48 +00:00 |
chi_test.f90
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dbl => DP (defined as previously dbl was)
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2005-08-28 14:09:42 +00:00 |
clinear.f90
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Bug in clinear fixed (courtesy of Yingli Niu)
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2006-10-04 14:08:11 +00:00 |
close_phq.f90
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Further grid optimization and cleanup of the files after the phonon run.
|
2008-11-03 08:21:46 +00:00 |
compute_alphasum.f90
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More cleanup (?): modules "uspp" and "symme" extracted from "pwcom"
|
2008-08-23 17:55:06 +00:00 |
compute_becalp.f90
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More cleanup (?): modules "uspp" and "symme" extracted from "pwcom"
|
2008-08-23 17:55:06 +00:00 |
compute_becsum_ph.f90
|
More cleanup (?): modules "uspp" and "symme" extracted from "pwcom"
|
2008-08-23 17:55:06 +00:00 |
compute_drhous.f90
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More pwcom splitting into modules
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2008-09-24 11:50:31 +00:00 |
compute_drhous_nc.f90
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More pwcom splitting into modules
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2008-09-24 11:50:31 +00:00 |
compute_dvloc.f90
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More pwcom splitting into modules
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2008-09-24 11:50:31 +00:00 |
compute_nldyn.f90
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More pwcom splitting into modules
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2008-09-24 11:50:31 +00:00 |
compute_vsgga.f90
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Added the possibility to make noncollinear/spin-orbit GGA phonon calculation.
|
2007-09-03 07:20:09 +00:00 |
compute_weight.f90
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More pwcom splitting into modules
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2008-09-24 11:50:31 +00:00 |
d2ionq.f90
|
- reduce replaced by mp_sum
|
2008-04-18 17:05:56 +00:00 |
d2mxc.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
davcio_drho.f90
|
- scatter/gather like subroutines that act on fft grids,
|
2008-01-08 09:19:31 +00:00 |
deallocate_part.f90
|
A tentative to improve the phonon recover.
|
2008-07-23 08:46:48 +00:00 |
deallocate_phq.f90
|
Several improvements, problems/bug fixes needed for the grid.
|
2008-10-23 14:47:04 +00:00 |
dgcxc.f90
|
Modules/functionals.f90 modified.
|
2005-11-02 15:42:06 +00:00 |
dgcxc_spin.f90
|
Modules/functionals.f90 modified.
|
2005-11-02 15:42:06 +00:00 |
dgradcorr.f90
|
Added the possibility to make noncollinear/spin-orbit GGA phonon calculation.
|
2007-09-03 07:20:09 +00:00 |
dhdrhopsi.f90
|
More pwcom splitting into modules
|
2008-09-24 11:50:31 +00:00 |
dielec.f90
|
More cleanup (?): modules "uspp" and "symme" extracted from "pwcom"
|
2008-08-23 17:55:06 +00:00 |
dielec_test.f90
|
More pwcom splitting into modules
|
2008-09-24 11:50:31 +00:00 |
drho.f90
|
Some speed-up in the final diagonalization when different representations
|
2008-10-10 14:50:07 +00:00 |
drhodv.f90
|
More pwcom splitting into modules
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2008-09-24 11:50:31 +00:00 |
drhodvloc.f90
|
More pwcom splitting into modules
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2008-09-24 11:50:31 +00:00 |
drhodvnl.f90
|
More pwcom splitting into modules
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2008-09-24 11:50:31 +00:00 |
drhodvus.f90
|
More pwcom splitting into modules
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2008-09-24 11:50:31 +00:00 |
dv_of_drho.f90
|
More pwcom splitting into modules
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2008-09-24 11:50:31 +00:00 |
dvanqq.f90
|
More cleanup (?): modules "uspp" and "symme" extracted from "pwcom"
|
2008-08-23 17:55:06 +00:00 |
dvkb3.f90
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More pwcom splitting into modules
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2008-09-24 11:50:31 +00:00 |
dvpsi_e.f90
|
More pwcom splitting into modules
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2008-09-24 11:50:31 +00:00 |
dvpsi_e2.f90
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More pwcom splitting into modules
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2008-09-24 11:50:31 +00:00 |
dvqpsi_us.f90
|
More pwcom splitting into modules
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2008-09-24 11:50:31 +00:00 |
dvqpsi_us_only.f90
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More pwcom splitting into modules
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2008-09-24 11:50:31 +00:00 |
dyndia.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
dynmat.f90
|
1) two scripts for output file analysis added to pwtools/
|
2007-06-18 13:47:18 +00:00 |
dynmat0.f90
|
A tentative to improve the phonon recover.
|
2008-07-23 08:46:48 +00:00 |
dynmat_us.f90
|
- reduce replaced with mp_sum
|
2008-04-19 10:14:45 +00:00 |
dynmatcc.f90
|
More pwcom splitting into modules
|
2008-09-24 11:50:31 +00:00 |
dynmatrix.f90
|
Several improvements, problems/bug fixes needed for the grid.
|
2008-10-23 14:47:04 +00:00 |
ef_shift.f90
|
More pwcom splitting into modules
|
2008-09-24 11:50:31 +00:00 |
el_opt.f90
|
- reduce replaced with mp_sum
|
2008-04-19 10:14:45 +00:00 |
elph.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
elphon.f90
|
Option lnscf always set to .true.. More phonon symmetry cleanup:
|
2008-09-05 09:52:22 +00:00 |
find_equiv_sites.f90
|
The new variable lgamma_gamma has been introduced in ph.x.
|
2006-07-26 15:02:37 +00:00 |
find_mode_sym.f90
|
typo fix
|
2008-05-29 12:22:44 +00:00 |
generate_dynamical_matrix_c.f90
|
The new variable lgamma_gamma has been introduced in ph.x.
|
2006-07-26 15:02:37 +00:00 |
generate_effective_charges_c.f90
|
Problem fix: zue + gamma_gamma tricks was not implemented. Example09
|
2008-09-18 13:21:43 +00:00 |
gmressolve_all.f90
|
- reduce replaced with mp_sum
|
2008-04-19 10:14:45 +00:00 |
h_psiq.f90
|
More pwcom splitting into modules
|
2008-09-24 11:50:31 +00:00 |
hdiag.f90
|
Bug fix: now example 15 seems to work again.
|
2007-12-11 15:51:36 +00:00 |
incdrhoscf.f90
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More pwcom splitting into modules
|
2008-09-24 11:50:31 +00:00 |
incdrhoscf_nc.f90
|
More pwcom splitting into modules
|
2008-09-24 11:50:31 +00:00 |
incdrhous.f90
|
More pwcom splitting into modules
|
2008-09-24 11:50:31 +00:00 |
incdrhous_nc.f90
|
More pwcom splitting into modules
|
2008-09-24 11:50:31 +00:00 |
io_pattern.f90
|
More pwcom splitting into modules
|
2008-09-24 11:50:31 +00:00 |
localdos.f90
|
More pwcom splitting into modules
|
2008-09-24 11:50:31 +00:00 |
make.depend
|
#ifdef __SCALAPACK moved around so that serial compilation works.
|
2008-10-27 08:33:19 +00:00 |
matdyn.f90
|
Introduced a new variable nosym_evc. If .true. the code does not use
|
2008-09-16 13:53:01 +00:00 |
mode_group.f90
|
More oops...
|
2008-09-02 16:17:54 +00:00 |
newdq.f90
|
More pwcom splitting into modules
|
2008-09-24 11:50:31 +00:00 |
openfilq.f90
|
Some minor phonon cleanup
|
2008-09-01 16:37:50 +00:00 |
pcgreen.f90
|
More pwcom splitting into modules
|
2008-09-24 11:50:31 +00:00 |
ph_restart.f90
|
Several improvements, problems/bug fixes needed for the grid.
|
2008-10-23 14:47:04 +00:00 |
phcom.f90
|
Several improvements, problems/bug fixes needed for the grid.
|
2008-10-23 14:47:04 +00:00 |
phonon.f90
|
Further grid optimization and cleanup of the files after the phonon run.
|
2008-11-03 08:21:46 +00:00 |
phq_init.f90
|
Some speed-up in the final diagonalization when different representations
|
2008-10-10 14:50:07 +00:00 |
phq_readin.f90
|
Several improvements, problems/bug fixes needed for the grid.
|
2008-10-23 14:47:04 +00:00 |
phq_recover.f90
|
Several improvements, problems/bug fixes needed for the grid.
|
2008-10-23 14:47:04 +00:00 |
phq_setup.f90
|
Several improvements, problems/bug fixes needed for the grid.
|
2008-10-23 14:47:04 +00:00 |
phq_summary.f90
|
Small output change in the case iverbosity=1.
|
2008-09-24 13:08:23 +00:00 |
phqscf.f90
|
Several improvements, problems/bug fixes needed for the grid.
|
2008-10-23 14:47:04 +00:00 |
polariz.f90
|
More minor cleanup
|
2008-09-02 14:32:48 +00:00 |
print_clock_ph.f90
|
- reduce replaced with mp_sum
|
2008-04-19 10:14:45 +00:00 |
psidspsi.f90
|
More pwcom splitting into modules
|
2008-09-24 11:50:31 +00:00 |
psym_dmag.f90
|
Minor cleanup
|
2008-09-22 17:30:16 +00:00 |
psym_dmage.f90
|
Minor cleanup
|
2008-09-22 17:30:16 +00:00 |
psymdvscf.f90
|
Minor cleanup
|
2008-09-22 17:30:16 +00:00 |
psyme.f90
|
Minor cleanup
|
2008-09-22 17:30:16 +00:00 |
psyme2.f90
|
Minor cleanup
|
2008-09-22 17:30:16 +00:00 |
punch_plot_e.f90
|
Minor cleanup
|
2008-09-22 17:30:16 +00:00 |
punch_plot_ph.f90
|
Minor cleanup
|
2008-09-22 17:30:16 +00:00 |
q2qstar_ph.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
q2r.f90
|
Better attempt at fixing the strange behavior of force constants in
|
2008-06-25 11:24:22 +00:00 |
q_points.f90
|
Printout of q-points made uniform to f12.7 (may lead to errors if somebody
|
2008-06-19 15:14:35 +00:00 |
raman.f90
|
Minor cleanup
|
2008-09-22 17:30:16 +00:00 |
raman_mat.f90
|
Minor cleanup
|
2008-09-22 17:30:16 +00:00 |
ramanm.f90
|
too hastily removed variables where actually needed
|
2007-07-04 13:13:14 +00:00 |
random_matrix.f90
|
All functions used to generate random number collected in a single module. Added two routines
|
2006-01-25 04:24:49 +00:00 |
rigid.f90
|
Ooops...misspell
|
2008-10-31 07:07:50 +00:00 |
rotate_and_add_dyn.f90
|
More patches from Axel:
|
2006-12-14 08:53:47 +00:00 |
save_ph_input.f90
|
A tentative to improve the phonon recover.
|
2008-07-23 08:46:48 +00:00 |
set_asr_c.f90
|
The new variable lgamma_gamma has been introduced in ph.x.
|
2006-07-26 15:02:37 +00:00 |
set_defaults_pw.f90
|
Small bug fix. After the recent changes to the symmetry routines the phonon code
|
2008-09-30 09:16:44 +00:00 |
set_drhoc.f90
|
More static arrays and dimensions removed: rho_at rho_atc natx nbndxx
|
2007-10-24 15:36:52 +00:00 |
set_dvscf.f90
|
Minor cleanup
|
2008-09-22 17:30:16 +00:00 |
set_int12_nc.f90
|
Variable so(nt) removed: so(nt) -> upf(nt)%has_so.
|
2008-05-15 12:58:11 +00:00 |
set_irr.f90
|
A tentative to improve the phonon recover.
|
2008-07-23 08:46:48 +00:00 |
set_irr_mode.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
set_irr_nosym.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
setlocq.f90
|
Old BHS potentials removed everywhere
|
2007-10-16 15:07:42 +00:00 |
setqmod.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
setup_dgc.f90
|
Minor cleanup
|
2008-09-22 17:30:16 +00:00 |
sgam_ph.f90
|
Phonon symmetries simplified a bit.
|
2008-09-01 14:17:12 +00:00 |
smallgq.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
solve_e.f90
|
Minor cleanup
|
2008-09-22 17:30:16 +00:00 |
solve_e2.f90
|
Minor cleanup
|
2008-09-22 17:30:16 +00:00 |
solve_e_fpol.f90
|
Minor cleanup
|
2008-09-22 17:30:16 +00:00 |
solve_e_nscf.f90
|
Minor cleanup
|
2008-09-22 17:30:16 +00:00 |
solve_linter.f90
|
Several improvements, problems/bug fixes needed for the grid.
|
2008-10-23 14:47:04 +00:00 |
star_q.f90
|
Small bug fix. After the recent changes to the symmetry routines the phonon code
|
2008-09-30 09:16:44 +00:00 |
stop_ph.f90
|
iswitch flag removed; appropriate flags (as lscf, lmd, lphonon, etc.) should be used
|
2004-12-10 15:20:46 +00:00 |
sym_and_write_zue.f90
|
Problem fix: zue + gamma_gamma tricks was not implemented. Example09
|
2008-09-18 13:21:43 +00:00 |
sym_def.f90
|
Cleanup
|
2005-12-21 11:20:28 +00:00 |
sym_dmag.f90
|
Common "symme" moved to a separate file; some cleanup. Symmetries of the
|
2008-08-22 15:53:34 +00:00 |
sym_dmage.f90
|
More cleanup (?): modules "uspp" and "symme" extracted from "pwcom"
|
2008-08-23 17:55:06 +00:00 |
sym_elop.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
symdvscf.f90
|
Phonon in the noncollinear and spin-orbit case. Routines with small changes.
|
2007-02-08 13:07:07 +00:00 |
symdyn_munu.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
symdynph_gq.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
syme.f90
|
More cleanup (?): modules "uspp" and "symme" extracted from "pwcom"
|
2008-08-23 17:55:06 +00:00 |
syme2.f90
|
Minor cleanup
|
2008-09-22 17:30:16 +00:00 |
symm.f90
|
More cleanup from Axel:
|
2006-12-02 17:58:50 +00:00 |
symram.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
tra_write_matrix.f90
|
Tra_write_matrix (used only for debug) now symmetrizes the matrix before
|
2007-02-03 15:10:21 +00:00 |
transform_alphasum_nc.f90
|
Phonon in the noncollinear and spin-orbit case. New routines.
|
2007-02-08 13:17:38 +00:00 |
transform_alphasum_so.f90
|
Phonon in the noncollinear and spin-orbit case. New routines.
|
2007-02-08 13:17:38 +00:00 |
transform_dbecsum_nc.f90
|
Misc small changes for Alpha compilation warning, by G. Cantele
|
2008-03-06 20:02:06 +00:00 |
transform_dbecsum_so.f90
|
Phonon in the noncollinear and spin-orbit case. New routines.
|
2007-02-08 13:17:38 +00:00 |
transform_int_nc.f90
|
Phonon in the noncollinear and spin-orbit case. New routines.
|
2007-02-08 13:17:38 +00:00 |
transform_int_so.f90
|
Phonon in the noncollinear and spin-orbit case. New routines.
|
2007-02-08 13:17:38 +00:00 |
trntnsc.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
trntnsr_3.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
write_dyn_on_file.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
write_epsilon_and_zeu.f90
|
Improved output of the Born effective charges.
|
2008-09-16 14:25:58 +00:00 |
write_matrix.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
write_ramtns.f90
|
More patches from Axel:
|
2006-12-14 08:53:47 +00:00 |
write_rec.f90
|
Bug fix: the new recover + zue was not working in the parallel case.
|
2008-09-16 14:40:58 +00:00 |
zstar_eu.f90
|
Improved output of the Born effective charges.
|
2008-09-16 14:25:58 +00:00 |
zstar_eu_us.f90
|
Minor cleanup
|
2008-09-22 17:30:16 +00:00 |