..
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
- poolreduce replaced by mp_sum( ..., inter_pool_comm)
2008-01-24 23:43:05 +00:00
dielec.f90
- poolreduce replaced by mp_sum( ..., inter_pool_comm)
2008-01-24 23:43:05 +00:00
dielec_test.f90
- poolreduce replaced by mp_sum( ..., inter_pool_comm)
2008-01-24 23:43:05 +00:00
drho.f90
- poolreduce replaced by mp_sum( ..., inter_pool_comm)
2008-01-24 23:43:05 +00:00
drhodv.f90
- poolreduce replaced by mp_sum( ..., inter_pool_comm)
2008-01-24 23:43:05 +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
- poolreduce replaced by mp_sum( ..., inter_pool_comm)
2008-01-24 23:43:05 +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
- poolreduce replaced by mp_sum( ..., inter_pool_comm)
2008-01-24 23:43:05 +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
- poolreduce replaced by mp_sum( ..., inter_pool_comm)
2008-01-24 23:43:05 +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
Changes required by interfacing with new electron-phonon code (Matteo):
2008-03-11 15:38:23 +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
- poolreduce replaced by mp_sum( ..., inter_pool_comm)
2008-01-24 23:43:05 +00:00
elph.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
elphon.f90
Changes required by interfacing with new electron-phonon code (Matteo):
2008-03-11 15:38:23 +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
- poolreduce replaced by mp_sum( ..., inter_pool_comm)
2008-01-24 23:43:05 +00:00
make.depend
Changes required by interfacing with new electron-phonon code (Matteo):
2008-03-11 15:38:23 +00:00
matdyn.f90
Changes required by interfacing with new electron-phonon code (Matteo):
2008-03-11 15:38:23 +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
Changes required by interfacing with new electron-phonon code (Matteo):
2008-03-11 15:38:23 +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
- poolreduce replaced by mp_sum( ..., inter_pool_comm)
2008-01-24 23:43:05 +00:00
print_clock_ph.f90
- poolreduce replaced by mp_sum( ..., inter_pool_comm)
2008-01-24 23:43:05 +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
- poolreduce replaced by mp_sum( ..., inter_pool_comm)
2008-01-24 23:43:05 +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
- poolreduce replaced by mp_sum( ..., inter_pool_comm)
2008-01-24 23:43:05 +00:00
solve_e2.f90
- poolreduce replaced by mp_sum( ..., inter_pool_comm)
2008-01-24 23:43:05 +00:00
solve_e_fpol.f90
- poolreduce replaced by mp_sum( ..., inter_pool_comm)
2008-01-24 23:43:05 +00:00
solve_e_nscf.f90
dbl => DP (defined as previously dbl was)
2005-08-28 14:09:42 +00:00
solve_linter.f90
Bug fix: problem with the preconditioning in the noncollinear case.
2008-02-12 17:02:42 +00:00
star_q.f90
Changes required by interfacing with new electron-phonon code (Matteo):
2008-03-11 15:38:23 +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
- poolreduce replaced by mp_sum( ..., inter_pool_comm)
2008-01-24 23:43:05 +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
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
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
- poolreduce replaced by mp_sum( ..., inter_pool_comm)
2008-01-24 23:43:05 +00:00
zstar_eu.f90
- poolreduce replaced by mp_sum( ..., inter_pool_comm)
2008-01-24 23:43:05 +00:00
zstar_eu_us.f90
- poolreduce replaced by mp_sum( ..., inter_pool_comm)
2008-01-24 23:43:05 +00:00