..
Makefile
Deleting the old copy of setqmod.f90 from PHonon
2016-02-28 14:07:43 +00:00
acfdtest.f90
-npot flag to deal with potential parallelization (recently suppressed) mapped into image parallelization
2016-03-24 19:14:59 +00:00
add_dkmds.f90
Moved the variables dpqq and dpqq_so from "phus" to "lrus".
2016-02-28 13:04:42 +00:00
add_for_charges.f90
ch_psi_all.f90 moved to LR_Modules,
2016-01-20 08:13:57 +00:00
add_zstar_ue.f90
compilation ok with orthogonalize.f90 moved to LR_Modules
2016-01-19 22:39:03 +00:00
add_zstar_ue_us.f90
compilation ok with orthogonalize.f90 moved to LR_Modules
2016-01-19 22:39:03 +00:00
addcore.f90
Merged the "nlcc_any" of the "nlcc_ph" module with the "nlcc_any" of the "uspp" module.
2016-02-20 17:16:16 +00:00
adddvscf.f90
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12043 c92efa57-630b-4861-b058-cf58834340f0
2016-01-21 00:57:35 +00:00
addnlcc.f90
Merged the "nlcc_any" of the "nlcc_ph" module with the "nlcc_any" of the "uspp" module.
2016-02-20 17:16:16 +00:00
addnlcc_zstar_eu_us.f90
Merged the "nlcc_any" of the "nlcc_ph" module with the "nlcc_any" of the "uspp" module.
2016-02-20 17:16:16 +00:00
addusddens.f90
index of the perturbation moved as las index in int3
2016-01-20 23:42:39 +00:00
addusddense.f90
PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon
2011-09-21 13:43:24 +00:00
addusdynmat.f90
PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon
2011-09-21 13:43:24 +00:00
addusldos.f90
PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon
2011-09-21 13:43:24 +00:00
allocate_part.f90
Added a few variables to control the phonon calculation flow.
2013-01-22 14:45:36 +00:00
allocate_pert.f90
PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon
2011-09-21 13:43:24 +00:00
allocate_phq.f90
Moved the variables dpqq and dpqq_so from "phus" to "lrus".
2016-02-28 13:04:42 +00:00
bcast_ph_input.f90
Moved the "lrpa" variable from the module "control_ph" to the module "control_lr".
2016-02-20 17:34:35 +00:00
ccg_psi.f90
PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon
2011-09-21 13:43:24 +00:00
cch_psi_all.f90
compilation ok with orthogonalize.f90 moved to LR_Modules
2016-01-19 22:39:03 +00:00
cgsolve_all_imfreq.f90
Convert all zdotc to lowercase - may be useful in case preprocessing of zdotc
2014-05-15 18:16:12 +00:00
check_if_partial_dyn.f90
module modes in phcom.f90 split in modes + lr_symm_base in LR_Modules/lrcom.f90
2016-01-20 14:53:42 +00:00
check_initial_status.f90
A . was missing .AND..NOT.
2016-02-02 21:03:35 +00:00
check_q_points_sym.f90
PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon
2011-09-21 13:43:24 +00:00
check_restart_recover.f90
The recent reorganization of pwscf broke the restart of ph.x inside
2013-04-17 14:55:50 +00:00
chi_test.f90
compilation ok with orthogonalize.f90 moved to LR_Modules
2016-01-19 22:39:03 +00:00
clean_pw_ph.f90
module modes in phcom.f90 split in modes + lr_symm_base in LR_Modules/lrcom.f90
2016-01-20 14:53:42 +00:00
clinear.f90
PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon
2011-09-21 13:43:24 +00:00
close_phq.f90
Close the iudyn file.
2014-01-07 16:50:32 +00:00
compute_alphasum.f90
becp1 variable moved form phus -> lrus
2016-01-22 01:50:14 +00:00
compute_becalp.f90
ch_psi_all.f90 moved to LR_Modules,
2016-01-20 08:13:57 +00:00
compute_becsum_ph.f90
becp1 variable moved form phus -> lrus
2016-01-22 01:50:14 +00:00
compute_drhous.f90
ch_psi_all.f90 moved to LR_Modules,
2016-01-20 08:13:57 +00:00
compute_drhous_nc.f90
ch_psi_all.f90 moved to LR_Modules,
2016-01-20 08:13:57 +00:00
compute_dvloc.f90
PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon
2011-09-21 13:43:24 +00:00
compute_nldyn.f90
becp1 variable moved form phus -> lrus
2016-01-22 01:50:14 +00:00
compute_weight.f90
PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon
2011-09-21 13:43:24 +00:00
d2ionq.f90
mp_global substituted with mp_pools, mp_bands, mp_images in the phonon code.
2014-01-07 15:46:06 +00:00
d2mxc.f90
PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon
2011-09-21 13:43:24 +00:00
davcio_drho.f90
- separation of fft data type instances and scatter functions in different modules
2015-10-29 09:08:16 +00:00
deallocate_part.f90
Added a few variables to control the phonon calculation flow.
2013-01-22 14:45:36 +00:00
deallocate_phq.f90
Moved the variables dpqq and dpqq_so from "phus" to "lrus".
2016-02-28 13:04:42 +00:00
dfile_autoname.f90
xlf syntax is actually the good one
2013-03-11 10:29:33 +00:00
dfile_star.f90
module modes in phcom.f90 split in modes + lr_symm_base in LR_Modules/lrcom.f90
2016-01-20 14:53:42 +00:00
dhdrhopsi.f90
becp1 variable moved form phus -> lrus
2016-01-22 01:50:14 +00:00
dielec.f90
compilation ok with orthogonalize.f90 moved to LR_Modules
2016-01-19 22:39:03 +00:00
dielec_test.f90
compilation ok with orthogonalize.f90 moved to LR_Modules
2016-01-19 22:39:03 +00:00
do_phonon.f90
Merged espresso-el-ph-to-yambo. Affects only the phonon code. Adds a single
2015-06-18 11:04:52 +00:00
drho.f90
becp1 variable moved form phus -> lrus
2016-01-22 01:50:14 +00:00
drhodv.f90
ch_psi_all.f90 moved to LR_Modules,
2016-01-20 08:13:57 +00:00
drhodvloc.f90
mp_global substituted with mp_pools, mp_bands, mp_images in the phonon code.
2014-01-07 15:46:06 +00:00
drhodvnl.f90
becp1 variable moved form phus -> lrus
2016-01-22 01:50:14 +00:00
drhodvus.f90
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12043 c92efa57-630b-4861-b058-cf58834340f0
2016-01-21 00:57:35 +00:00
dvanqq.f90
ch_psi_all.f90 moved to LR_Modules,
2016-01-20 08:13:57 +00:00
dvkb3.f90
PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon
2011-09-21 13:43:24 +00:00
dvpsi_e.f90
Several changes:
2016-03-19 19:04:05 +00:00
dvpsi_e2.f90
The phonon "mode" is no longer needed in the input for dv_of_drho. Some documentation.
2016-02-21 11:29:59 +00:00
dvqpsi_us.f90
Merged the "nlcc_any" of the "nlcc_ph" module with the "nlcc_any" of the "uspp" module.
2016-02-20 17:16:16 +00:00
dvqpsi_us_only.f90
becp1 variable moved form phus -> lrus
2016-01-22 01:50:14 +00:00
dyndia.f90
Misleading printouts "omega(N)=" replaced by "freq (N)=": what is (or should
2013-02-15 12:22:55 +00:00
dynmat.f90
Correct reference; added message on presumably incorrect calculation of the
2016-01-12 16:16:39 +00:00
dynmat0.f90
module modes in phcom.f90 split in modes + lr_symm_base in LR_Modules/lrcom.f90
2016-01-20 14:53:42 +00:00
dynmat_us.f90
becp1 variable moved form phus -> lrus
2016-01-22 01:50:14 +00:00
dynmatcc.f90
Merged the "nlcc_any" of the "nlcc_ph" module with the "nlcc_any" of the "uspp" module.
2016-02-20 17:16:16 +00:00
dynmatrix.f90
module modes in phcom.f90 split in modes + lr_symm_base in LR_Modules/lrcom.f90
2016-01-20 14:53:42 +00:00
ef_shift.f90
compilation ok with orthogonalize.f90 moved to LR_Modules
2016-01-19 22:39:03 +00:00
el_opt.f90
compilation ok with orthogonalize.f90 moved to LR_Modules
2016-01-19 22:39:03 +00:00
el_ph_collect.f90
mp_global substituted with mp_pools, mp_bands, mp_images in the phonon code.
2014-01-07 15:46:06 +00:00
elph.f90
Added the possibility to give a list of q points in phonon input.
2013-02-19 10:35:12 +00:00
elphon.f90
Minor changes for clarity; misplaced comment clarified and moved to a more
2016-03-13 10:37:22 +00:00
ep_matrix_element_wannier.f90
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12043 c92efa57-630b-4861-b058-cf58834340f0
2016-01-21 00:57:35 +00:00
find_equiv_sites.f90
Removed fixed dimensions "nax". Note that this changes the way routine
2012-11-23 11:02:28 +00:00
find_irrep.f90
Change necessary due to recent reorganization.
2012-08-16 09:08:23 +00:00
find_mode_sym.f90
More ordering of variable definitions
2015-09-17 08:51:10 +00:00
fqha.f90
Fixes for NAG Fortran compiler -- courtesy of Samuel Poncé and Henry Lambert (Oxford)
2015-09-22 20:24:28 +00:00
generate_dynamical_matrix_c.f90
PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon
2011-09-21 13:43:24 +00:00
generate_effective_charges_c.f90
PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon
2011-09-21 13:43:24 +00:00
gmressolve_all.f90
mp_global substituted with mp_pools, mp_bands, mp_images in the phonon code.
2014-01-07 15:46:06 +00:00
hdiag.f90
PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon
2011-09-21 13:43:24 +00:00
incdrhous.f90
becp1 variable moved form phus -> lrus
2016-01-22 01:50:14 +00:00
incdrhous_nc.f90
becp1 variable moved form phus -> lrus
2016-01-22 01:50:14 +00:00
init_representations.f90
module modes in phcom.f90 split in modes + lr_symm_base in LR_Modules/lrcom.f90
2016-01-20 14:53:42 +00:00
initialize_ph.f90
ch_psi_all.f90 moved to LR_Modules,
2016-01-20 08:13:57 +00:00
io_dyn_mat.f90
Small cleanup of unused variables.
2015-06-18 14:39:38 +00:00
io_dyn_mat_old.f90
More consistent communicator.
2014-01-28 15:04:23 +00:00
io_pattern.f90
More ordering of variable definitions
2015-09-17 08:51:10 +00:00
lambda.f90
Conversion factor THz => K (previously 50) icorrected to 47.9924
2013-04-29 12:35:38 +00:00
localdos.f90
compilation ok with orthogonalize.f90 moved to LR_Modules
2016-01-19 22:39:03 +00:00
make.depend
Deleting the old copy of setqmod.f90 from PHonon
2016-02-28 14:07:43 +00:00
matdyn.f90
Allow to switch off symmetry and time reversal, by setting nosym=.true.
2016-03-09 10:40:20 +00:00
mix_pot.f90
mp_global substituted with mp_pools, mp_bands, mp_images in the phonon code.
2014-01-07 15:46:06 +00:00
mode_group.f90
Small corrections to the scripts.
2013-01-07 09:39:08 +00:00
obsolete.f90
module modes in phcom.f90 split in modes + lr_symm_base in LR_Modules/lrcom.f90
2016-01-20 14:53:42 +00:00
openfilq.f90
ch_psi_all.f90 moved to LR_Modules,
2016-01-20 08:13:57 +00:00
pcgreen.f90
compilation ok with orthogonalize.f90 moved to LR_Modules
2016-01-19 22:39:03 +00:00
ph_restart.f90
module modes in phcom.f90 split in modes + lr_symm_base in LR_Modules/lrcom.f90
2016-01-20 14:53:42 +00:00
phcom.f90
Moved the variables dpqq and dpqq_so from "phus" to "lrus".
2016-02-28 13:04:42 +00:00
phescf.f90
Moved the "lrpa" variable from the module "control_ph" to the module "control_lr".
2016-02-20 17:34:35 +00:00
phonon.f90
Merged espresso-el-ph-to-yambo. Affects only the phonon code. Adds a single
2015-06-18 11:04:52 +00:00
phq_init.f90
EXX with k-point parallelization: removal of a useless variable
2016-03-05 15:24:02 +00:00
phq_readin.f90
Moved the "lrpa" variable from the module "control_ph" to the module "control_lr".
2016-02-20 17:34:35 +00:00
phq_recover.f90
ch_psi_all.f90 moved to LR_Modules,
2016-01-20 08:13:57 +00:00
phq_setup.f90
Moved parts of the PHonon code, which compute nbnd_occ and alpha_pv,
2016-02-28 10:58:15 +00:00
phq_summary.f90
Moved the "lrpa" variable from the module "control_ph" to the module "control_lr".
2016-02-20 17:34:35 +00:00
phqscf.f90
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12043 c92efa57-630b-4861-b058-cf58834340f0
2016-01-21 00:57:35 +00:00
polariz.f90
compilation ok with orthogonalize.f90 moved to LR_Modules
2016-01-19 22:39:03 +00:00
prepare_q.f90
ch_psi_all.f90 moved to LR_Modules,
2016-01-20 08:13:57 +00:00
prepare_sym_analysis.f90
PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon
2011-09-21 13:43:24 +00:00
print_clock_ph.f90
Merged the "nlcc_any" of the "nlcc_ph" module with the "nlcc_any" of the "uspp" module.
2016-02-20 17:16:16 +00:00
psidspsi.f90
becp1 variable moved form phus -> lrus
2016-01-22 01:50:14 +00:00
psym_dmag.f90
module modes in phcom.f90 split in modes + lr_symm_base in LR_Modules/lrcom.f90
2016-01-20 14:53:42 +00:00
psym_dmage.f90
- separation of fft data type instances and scatter functions in different modules
2015-10-29 09:08:16 +00:00
psymdvscf.f90
module modes in phcom.f90 split in modes + lr_symm_base in LR_Modules/lrcom.f90
2016-01-20 14:53:42 +00:00
psyme.f90
- separation of fft data type instances and scatter functions in different modules
2015-10-29 09:08:16 +00:00
psyme2.f90
- separation of fft data type instances and scatter functions in different modules
2015-10-29 09:08:16 +00:00
punch_plot_e.f90
Phonon (hopefully) fixed
2016-01-14 16:10:11 +00:00
q2qstar.f90
module modes in phcom.f90 split in modes + lr_symm_base in LR_Modules/lrcom.f90
2016-01-20 14:53:42 +00:00
q2qstar_ph.f90
Cleanup. Repeated software moved to separate routines.
2013-01-19 17:20:23 +00:00
q2r.f90
While fixing a previous bug on xml format I think I introduced a new one
2015-10-20 14:36:37 +00:00
q2trans.f90
More cleanup of parallel modules: mp_global no longer contains references to
2013-10-27 09:09:10 +00:00
q2trans_fd.f90
- more clean-up about mp call without communicator
2013-09-28 23:32:46 +00:00
q_points.f90
mp_global substituted with mp_pools, mp_bands, mp_images in the phonon code.
2014-01-07 15:46:06 +00:00
q_points_wannier.f90
mp_global substituted with mp_pools, mp_bands, mp_images in the phonon code.
2014-01-07 15:46:06 +00:00
raman.f90
ch_psi_all.f90 moved to LR_Modules,
2016-01-20 08:13:57 +00:00
raman_mat.f90
becp1 variable moved form phus -> lrus
2016-01-22 01:50:14 +00:00
ramanm.f90
PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon
2011-09-21 13:43:24 +00:00
random_matrix.f90
Small cleanup.
2013-01-07 14:48:48 +00:00
read_wfc_rspace_and_fwfft.f90
- separation of fft data type instances and scatter functions in different modules
2015-10-29 09:08:16 +00:00
rigid.f90
Modified to calculate the non analitic contributions to the interatomic force constants in the case of a finite displacement calculation
2013-04-08 15:24:29 +00:00
rotate_and_add_dyn.f90
PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon
2011-09-21 13:43:24 +00:00
rotate_dvscf_star.f90
Bug fix: problem with clocks.
2013-01-07 14:17:02 +00:00
rotate_pattern_add.f90
smallg_q moved in set_small_group_of_q and other small changes.
2013-03-27 08:12:35 +00:00
run_nscf.f90
Missing argument can cause crashes and eisenbugs
2016-01-26 10:57:59 +00:00
save_ph_input.f90
Harmless bug fix: in some dispersion calculations the symmetry analysis
2013-01-07 13:30:36 +00:00
set_asr_c.f90
PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon
2011-09-21 13:43:24 +00:00
set_drhoc.f90
Merged the "nlcc_any" of the "nlcc_ph" module with the "nlcc_any" of the "uspp" module.
2016-02-20 17:16:16 +00:00
set_dvscf.f90
The phonon "mode" is no longer needed in the input for dv_of_drho. Some documentation.
2016-02-21 11:29:59 +00:00
set_int12_nc.f90
set_dbecsum_nc and set_int3_nc extracted from PHonon/PH/set_int12_nc.f90 and moved to LR_Modules as separated files
2016-01-22 03:00:30 +00:00
set_irr.f90
module modes in phcom.f90 split in modes + lr_symm_base in LR_Modules/lrcom.f90
2016-01-20 14:53:42 +00:00
set_irr_nosym.f90
Small changes. Do not search symmetry with a single mode calculation, and print
2012-08-16 08:48:27 +00:00
set_irr_sym.f90
module modes in phcom.f90 split in modes + lr_symm_base in LR_Modules/lrcom.f90
2016-01-20 14:53:42 +00:00
set_small_group_of_q.f90
set_small_group_of_q delated by mistake, restored
2016-01-21 16:04:55 +00:00
setlocq.f90
PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon
2011-09-21 13:43:24 +00:00
sgam_ph.f90
smallg_q moved in set_small_group_of_q and other small changes.
2013-03-27 08:12:35 +00:00
solve_e.f90
Several changes:
2016-03-19 19:04:05 +00:00
solve_e2.f90
The phonon "mode" is no longer needed in the input for dv_of_drho. Some documentation.
2016-02-21 11:29:59 +00:00
solve_e_fpol.f90
The phonon "mode" is no longer needed in the input for dv_of_drho. Some documentation.
2016-02-21 11:29:59 +00:00
solve_e_nscf.f90
compilation ok with orthogonalize.f90 moved to LR_Modules
2016-01-19 22:39:03 +00:00
solve_linter.f90
Several changes:
2016-03-19 19:04:05 +00:00
star_q.f90
symmetry workaroud for "Not a group" error that can result
2012-10-06 15:03:54 +00:00
stop_ph.f90
mp_global substituted with mp_pools, mp_bands, mp_images in the phonon code.
2014-01-07 15:46:06 +00:00
summarize.f90
Moved the "lrpa" variable from the module "control_ph" to the module "control_lr".
2016-02-20 17:34:35 +00:00
sym_and_write_zue.f90
A general cleanup of the files .xml written by ph.x. A first tentative to
2013-01-24 17:59:05 +00:00
sym_def.f90
module modes in phcom.f90 split in modes + lr_symm_base in LR_Modules/lrcom.f90
2016-01-20 14:53:42 +00:00
sym_dmag.f90
module modes in phcom.f90 split in modes + lr_symm_base in LR_Modules/lrcom.f90
2016-01-20 14:53:42 +00:00
sym_dmage.f90
PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon
2011-09-21 13:43:24 +00:00
symdvscf.f90
module modes in phcom.f90 split in modes + lr_symm_base in LR_Modules/lrcom.f90
2016-01-20 14:53:42 +00:00
symdyn_munu.f90
Cleanup. Repeated software moved to separate routines.
2013-01-19 17:20:23 +00:00
symdynph_gq.f90
Cleanup of the symmetry initialization of the phonon code.
2012-08-07 16:56:57 +00:00
syme.f90
PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon
2011-09-21 13:43:24 +00:00
syme2.f90
PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon
2011-09-21 13:43:24 +00:00
symm.f90
PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon
2011-09-21 13:43:24 +00:00
symmorphic_or_nzb.f90
module modes in phcom.f90 split in modes + lr_symm_base in LR_Modules/lrcom.f90
2016-01-20 14:53:42 +00:00
tra_write_matrix.f90
module modes in phcom.f90 split in modes + lr_symm_base in LR_Modules/lrcom.f90
2016-01-20 14:53:42 +00:00
transform_alphasum_nc.f90
PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon
2011-09-21 13:43:24 +00:00
transform_alphasum_so.f90
Cleanup: Array ijtoh used everywhere instead of the function find_ijh.
2012-01-19 14:23:14 +00:00
transform_int_nc.f90
set_dbecsum_nc and set_int3_nc extracted from PHonon/PH/set_int12_nc.f90 and moved to LR_Modules as separated files
2016-01-22 03:00:30 +00:00
transform_int_so.f90
set_dbecsum_nc and set_int3_nc extracted from PHonon/PH/set_int12_nc.f90 and moved to LR_Modules as separated files
2016-01-22 03:00:30 +00:00
trntnsc.f90
PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon
2011-09-21 13:43:24 +00:00
write_eigenvectors.f90
Misleading printouts "omega(N)=" replaced by "freq (N)=": what is (or should
2013-02-15 12:22:55 +00:00
write_epsilon_and_zeu.f90
Small cleanup.
2013-01-07 14:01:51 +00:00
write_matrix.f90
PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon
2011-09-21 13:43:24 +00:00
write_modes.f90
Avoid to have two routines with the same name.
2013-03-27 09:11:28 +00:00
write_qplot_data.f90
Missing copyright.
2014-01-28 15:25:35 +00:00
write_ramtns.f90
PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon
2011-09-21 13:43:24 +00:00
write_rec.f90
Merged the "nlcc_any" of the "nlcc_ph" module with the "nlcc_any" of the "uspp" module.
2016-02-20 17:16:16 +00:00
yambo.f90
ch_psi_all.f90 moved to LR_Modules,
2016-01-20 08:13:57 +00:00
zstar_eu.f90
compilation ok with orthogonalize.f90 moved to LR_Modules
2016-01-19 22:39:03 +00:00
zstar_eu_us.f90
The phonon "mode" is no longer needed in the input for dv_of_drho. Some documentation.
2016-02-21 11:29:59 +00:00