.. |
Makefile
|
"error" moved from flib/ to Modules/, as suggested by Axel, into
|
2008-01-03 09:02:32 +00:00 |
add_dkmds.f90
|
Almost final "becmod" cleanup
|
2007-12-18 22:31:46 +00:00 |
add_for_charges.f90
|
Almost final "becmod" cleanup
|
2007-12-18 22:31:46 +00:00 |
add_zstar_ue.f90
|
Bug fix: US effective charges and dynamical matrix were wrong in insulators
|
2006-11-22 10:54:28 +00:00 |
add_zstar_ue_us.f90
|
Dielectric constant and effective charges in the noncollinear spin/orbit
|
2007-10-08 16:17:11 +00:00 |
addcore.f90
|
Redundant variable nlcc eliminated
|
2007-10-29 10:20:01 +00:00 |
adddvepsi_us.f90
|
Dielectric constant and effective charges in the noncollinear spin/orbit
|
2007-10-08 16:17:11 +00:00 |
adddvscf.f90
|
tvanp --> upf%tvanp.
|
2007-11-10 09:16:00 +00:00 |
addnlcc.f90
|
scf_mod again..
|
2007-11-01 11:19:31 +00:00 |
addnlcc_zstar_eu_us.f90
|
scf_mod again..
|
2007-11-01 11:19:31 +00:00 |
addusdbec.f90
|
Almost final "becmod" cleanup
|
2007-12-18 22:31:46 +00:00 |
addusdbec_nc.f90
|
Almost final "becmod" cleanup
|
2007-12-18 22:31:46 +00:00 |
addusddens.f90
|
tvanp --> upf%tvanp.
|
2007-11-10 09:16:00 +00:00 |
addusddense.f90
|
tvanp --> upf%tvanp.
|
2007-11-10 09:16:00 +00:00 |
addusdynmat.f90
|
tvanp --> upf%tvanp.
|
2007-11-10 09:16:00 +00:00 |
addusldos.f90
|
tvanp --> upf%tvanp.
|
2007-11-10 09:16:00 +00:00 |
allocate_part.f90
|
Machine-dependent definitions are now contained in two different files (both in /include):
|
2004-06-25 17:25:37 +00:00 |
allocate_phq.f90
|
Dielectric constant and effective charges in the noncollinear spin/orbit
|
2007-10-08 16:17:11 +00:00 |
bcast_ph_input.f90
|
Cleanup.
|
2008-01-06 11:37:42 +00:00 |
bcast_ph_input1.f90
|
Cleanup.
|
2008-01-06 11:37:42 +00:00 |
ccg_psi.f90
|
More cleanup from Axel:
|
2006-12-02 17:58:50 +00:00 |
cch_psi_all.f90
|
Almost final "becmod" cleanup
|
2007-12-18 22:31:46 +00:00 |
cft_wave.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +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
|
Phonon in the noncollinear and spin-orbit case. Routines with small changes.
|
2007-02-08 13:07:07 +00:00 |
ch_psi_all.f90
|
Almost final "becmod" cleanup
|
2007-12-18 22:31:46 +00:00 |
chi_test.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
clinear.f90
|
Bug in clinear fixed (courtesy of Yingli Niu)
|
2006-10-04 14:08:11 +00:00 |
close_phq.f90
|
Problems in Raman + dispersion calculation due to arrays not deallocated
|
2007-01-19 15:22:32 +00:00 |
compute_alphasum.f90
|
tvanp --> upf%tvanp.
|
2007-11-10 09:16:00 +00:00 |
compute_becalp.f90
|
Almost final "becmod" cleanup
|
2007-12-18 22:31:46 +00:00 |
compute_becsum_ph.f90
|
Added the possibility to use paw pseudopotentials in PWCOND.
|
2007-11-20 09:12:02 +00:00 |
compute_drhous.f90
|
Phonon in the noncollinear and spin-orbit case. Routines with more complex
|
2007-02-08 13:40:53 +00:00 |
compute_drhous_nc.f90
|
Phonon in the noncollinear and spin-orbit case. New routines.
|
2007-02-08 13:17:38 +00:00 |
compute_dvloc.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
compute_nldyn.f90
|
Phonon in the noncollinear and spin-orbit case. Routines with more complex
|
2007-02-08 13:40:53 +00:00 |
compute_vsgga.f90
|
Added the possibility to make noncollinear/spin-orbit GGA phonon calculation.
|
2007-09-03 07:20:09 +00:00 |
compute_weight.f90
|
Minor cleanup (lgauss used whenever appropriate)
|
2006-12-18 18:28:42 +00:00 |
d2ionq.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +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
|
Added copyright notice where missing (please check)
|
2005-03-21 14:01:19 +00:00 |
deallocate_phq.f90
|
Dielectric constant and effective charges in the noncollinear spin/orbit
|
2007-10-08 16:17:11 +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
|
Almost final "becmod" cleanup
|
2007-12-18 22:31:46 +00:00 |
dielec.f90
|
Dielectric constant and effective charges in the noncollinear spin/orbit
|
2007-10-08 16:17:11 +00:00 |
dielec_test.f90
|
More patches from Axel:
|
2006-12-14 08:53:47 +00:00 |
drho.f90
|
Added the possibility to use paw pseudopotentials in PWCOND.
|
2007-11-20 09:12:02 +00:00 |
drhodv.f90
|
Almost final "becmod" cleanup
|
2007-12-18 22:31:46 +00:00 |
drhodvloc.f90
|
Phonon in the noncollinear and spin-orbit case. Routines with small changes.
|
2007-02-08 13:07:07 +00:00 |
drhodvnl.f90
|
Phonon in the noncollinear and spin-orbit case. Routines with more complex
|
2007-02-08 13:40:53 +00:00 |
drhodvus.f90
|
Phonon in the noncollinear and spin-orbit case. Routines with small changes.
|
2007-02-08 13:07:07 +00:00 |
dv_of_drho.f90
|
scf_mod again..
|
2007-11-01 11:19:31 +00:00 |
dvanqq.f90
|
also the scf potential is defined using the scf_type.
|
2007-11-18 20:25:11 +00:00 |
dvkb3.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
dvpsi_e.f90
|
Almost final "becmod" cleanup
|
2007-12-18 22:31:46 +00:00 |
dvpsi_e2.f90
|
scf_mod again..
|
2007-11-01 11:19:31 +00:00 |
dvqpsi_us.f90
|
Redundant variable nlcc eliminated
|
2007-10-29 10:20:01 +00:00 |
dvqpsi_us_only.f90
|
Phonon in the noncollinear and spin-orbit case. Routines with more complex
|
2007-02-08 13:40:53 +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
|
Cleanup
|
2005-12-21 11:20:28 +00:00 |
dynmat_us.f90
|
Almost final "becmod" cleanup
|
2007-12-18 22:31:46 +00:00 |
dynmatcc.f90
|
call of v_of_rho has been simplified using scf_type
|
2007-11-13 16:47:23 +00:00 |
dynmatrix.f90
|
Separated amass and pmass used in phonon.
|
2008-01-02 16:50:53 +00:00 |
ef_shift.f90
|
Phonon in the noncollinear and spin-orbit case. Routines with more complex
|
2007-02-08 13:40:53 +00:00 |
el_opt.f90
|
Problem fix: Example 15 now seems to run with pools.
|
2007-12-11 17:06:55 +00:00 |
elph.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
elphon.f90
|
Separated amass and pmass used in phonon.
|
2008-01-02 16:50:53 +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
|
If lgamma=.true., find_mode_sym writes a label to identify
|
2007-02-24 14:51:00 +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 |
gmressolve_all.f90
|
More miscellanous cleanup from Axel:
|
2006-12-12 11:02:09 +00:00 |
h_psiq.f90
|
Almost final "becmod" cleanup
|
2007-12-18 22:31:46 +00:00 |
hdiag.f90
|
Bug fix: now example 15 seems to work again.
|
2007-12-11 15:51:36 +00:00 |
incdrhoscf.f90
|
In the routine incdrhoscf the variable mode is not used.
|
2007-02-06 15:46:49 +00:00 |
incdrhoscf_nc.f90
|
Phonon in the noncollinear and spin-orbit case. New routines.
|
2007-02-08 13:17:38 +00:00 |
incdrhous.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
incdrhous_nc.f90
|
Phonon in the noncollinear and spin-orbit case. New routines.
|
2007-02-08 13:17:38 +00:00 |
io_pattern.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
localdos.f90
|
Almost final "becmod" cleanup
|
2007-12-18 22:31:46 +00:00 |
make.depend
|
- scatter/gather like subroutines that act on fft grids,
|
2008-01-08 09:19:31 +00:00 |
matdyn.f90
|
Variable 'time_reversal' added. It contains information that was already
|
2007-11-29 15:39:29 +00:00 |
newdq.f90
|
tvanp --> upf%tvanp.
|
2007-11-10 09:16:00 +00:00 |
openfilq.f90
|
Dielectric constant and effective charges in the noncollinear spin/orbit
|
2007-10-08 16:17:11 +00:00 |
pcgreen.f90
|
Almost final "becmod" cleanup
|
2007-12-18 22:31:46 +00:00 |
phcom.f90
|
Dielectric constant and effective charges in the noncollinear spin/orbit
|
2007-10-08 16:17:11 +00:00 |
phonon.f90
|
Cleanup.
|
2008-01-06 14:33:19 +00:00 |
phq_init.f90
|
Cleanup. init_us_1 and newd are now called by read_file.
|
2008-01-02 14:53:49 +00:00 |
phq_readin.f90
|
Variable tqr moved to control flag and written in the xml file.
|
2008-01-06 11:54:52 +00:00 |
phq_recover.f90
|
Restart with US PP and electric fields should be fixed now
|
2006-12-11 16:52:18 +00:00 |
phq_setup.f90
|
- scatter/gather like subroutines that act on fft grids,
|
2008-01-08 09:19:31 +00:00 |
phq_summary.f90
|
Separated amass and pmass used in phonon.
|
2008-01-02 16:50:53 +00:00 |
phqscf.f90
|
Call to infomsg simplified, removed the absurd "error -1"
|
2007-06-26 16:46:01 +00:00 |
polariz.f90
|
More miscellanous cleanup from Axel:
|
2006-12-12 11:02:09 +00:00 |
print_clock_ph.f90
|
Almost final "becmod" cleanup
|
2007-12-18 22:31:46 +00:00 |
psidspsi.f90
|
Problems with effective charges due to the noncollinear extension.
|
2007-12-04 09:36:49 +00:00 |
psym_dmag.f90
|
- scatter/gather like subroutines that act on fft grids,
|
2008-01-08 09:19:31 +00:00 |
psym_dmage.f90
|
- scatter/gather like subroutines that act on fft grids,
|
2008-01-08 09:19:31 +00:00 |
psymdvscf.f90
|
- scatter/gather like subroutines that act on fft grids,
|
2008-01-08 09:19:31 +00:00 |
psyme.f90
|
- scatter/gather like subroutines that act on fft grids,
|
2008-01-08 09:19:31 +00:00 |
psyme2.f90
|
- scatter/gather like subroutines that act on fft grids,
|
2008-01-08 09:19:31 +00:00 |
punch_plot_e.f90
|
- scatter/gather like subroutines that act on fft grids,
|
2008-01-08 09:19:31 +00:00 |
punch_plot_ph.f90
|
- scatter/gather like subroutines that act on fft grids,
|
2008-01-08 09:19:31 +00:00 |
q2qstar_ph.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
q2r.f90
|
1) two scripts for output file analysis added to pwtools/
|
2007-06-18 13:47:18 +00:00 |
q_points.f90
|
Cleanup.
|
2008-01-06 11:37:42 +00:00 |
raman.f90
|
Minor cleanup (lgauss used whenever appropriate)
|
2006-12-18 18:28:42 +00:00 |
raman_mat.f90
|
Almost final "becmod" cleanup
|
2007-12-18 22:31:46 +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
|
1) two scripts for output file analysis added to pwtools/
|
2007-06-18 13:47:18 +00:00 |
rotate_and_add_dyn.f90
|
More patches from Axel:
|
2006-12-14 08:53:47 +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_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
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
set_int12_nc.f90
|
tvanp --> upf%tvanp.
|
2007-11-10 09:16:00 +00:00 |
set_irr.f90
|
All functions used to generate random number collected in a single module. Added two routines
|
2006-01-25 04:24:49 +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
|
more changes in scf_mod
|
2007-11-02 13:39:38 +00:00 |
smallgq.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
solve_e.f90
|
Almost final "becmod" cleanup
|
2007-12-18 22:31:46 +00:00 |
solve_e2.f90
|
PH: reduce_io moved into control_ph
|
2007-02-22 10:34:43 +00:00 |
solve_e_fpol.f90
|
Almost final "becmod" cleanup
|
2007-12-18 22:31:46 +00:00 |
solve_e_nscf.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
solve_linter.f90
|
Almost final "becmod" cleanup
|
2007-12-18 22:31:46 +00:00 |
star_q.f90
|
Phonon in the noncollinear and spin-orbit case. Routines with more complex
|
2007-02-08 13:40:53 +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
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +00:00 |
sym_def.f90
|
Cleanup
|
2005-12-21 11:20:28 +00:00 |
sym_dmag.f90
|
- BUG FIX, irot was used in place of irotmq
|
2008-01-03 15:50:09 +00:00 |
sym_dmage.f90
|
Dielectric constant and effective charges in the noncollinear spin/orbit
|
2007-10-08 16:17:11 +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
|
Dielectric constant and effective charges in the noncollinear spin/orbit
|
2007-10-08 16:17:11 +00:00 |
syme2.f90
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +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
|
Phonon in the noncollinear and spin-orbit case. New routines.
|
2007-02-08 13:17:38 +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
|
dbl => DP (defined as previously dbl was)
|
2005-08-28 14:09:42 +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 |
xk_wk_collect.f90
|
Bug fix: ph.x was not working with pools and ldisp=.true..
|
2007-01-31 17:09:47 +00:00 |
zstar_eu.f90
|
Dielectric constant and effective charges in the noncollinear spin/orbit
|
2007-10-08 16:17:11 +00:00 |
zstar_eu_us.f90
|
tvanp --> upf%tvanp.
|
2007-11-10 09:16:00 +00:00 |