..
Makefile
[skip-CI] Auxiliary codes q2trans.x and q2trans_fd.x are unmaintained and obsolete
2020-06-20 08:39:20 +02:00
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
There was a problem in the calculation of effective charges with ultrasoft PPs
2020-09-02 11:02:07 +00:00
add_for_charges.f90
Updates on the electric field linear response routines: generalization to the noncollinear-magnetic case
2020-07-15 18:00:49 +02:00
add_zstar_ue.f90
More zdotc replacement with dot_product
2020-07-17 09:30:41 +02:00
add_zstar_ue_us.f90
Updates on the electric field linear response routines: generalization to the noncollinear-magnetic case
2020-07-15 18:00:49 +02:00
addcore.f90
new interface to fft calls
2018-01-02 17:45:45 +01:00
adddvhubscf.f90
DFPT+U: The headers in Hubbard-specific routines were not accurate,
2019-10-29 13:33:43 +00:00
adddvscf_ph_mag.f90
Developments on the PH package routines to implement the calculation of phonon frequencies in the noncollinear magnetic case
2020-01-29 14:53:00 +01:00
addnlcc.f90
More zdotc replacement with dot_product
2020-07-17 09:30:41 +02:00
addnlcc_zstar_eu_us.f90
full lsda rho conversion
2019-01-21 12:02:37 +01:00
addusddens.f90
Interpolation table in G space
2020-03-12 22:05:47 +01:00
addusddense.f90
Interpolation table in G space
2020-03-12 22:05:47 +01:00
addusdynmat.f90
…
ahc.f90
More zdotc replacement with dot_product
2020-07-17 09:30:41 +02:00
allocate_part.f90
Added a few variables to control the phonon calculation flow.
2013-01-22 14:45:36 +00:00
allocate_pert.f90
…
allocate_phq.f90
Developments on the PH package routines to implement the calculation of phonon frequencies in the noncollinear magnetic case
2020-01-29 14:53:00 +01:00
alpha2f.f90
opt_tetra_partialdos frnspin=1
2019-05-28 09:16:27 +02:00
apply_trev.f90
Minor changes on apply_trev
2020-02-03 20:17:37 +01:00
bcast_ph_input.f90
Implement el-ph self-energy in ph.x, add postahc.x
2020-05-03 13:49:39 +09:00
c_bands_ph.f90
Developments on the PH package routines to implement the calculation of phonon frequencies in the noncollinear magnetic case
2020-01-29 14:53:00 +01:00
ccg_psi.f90
…
cch_psi_all.f90
Last occurrence of h_psiq deleted from phonon. Still present in D3 and GWW.
2016-06-14 15:46:08 +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
Updates on the electric field linear response routines: generalization to the noncollinear-magnetic case
2020-07-15 18:00:49 +02:00
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
Moving some routines from PH to LR_Modules
2018-08-01 09:24:48 +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
…
close_phq.f90
Optimization of gauge fixing in ahc.f90
2020-05-13 10:27:46 +00:00
compute_alphasum.f90
becp1 variable moved form phus -> lrus
2016-01-22 01:50:14 +00:00
compute_becalp.f90
Moving some routines from PH to LR_Modules
2018-08-01 09:24:48 +00:00
compute_becsum_ph.f90
becp1 variable moved form phus -> lrus
2016-01-22 01:50:14 +00:00
compute_drhous.f90
Moving some routines from PH to LR_Modules
2018-08-01 09:24:48 +00:00
compute_drhous_nc.f90
Moving some routines from PH to LR_Modules
2018-08-01 09:24:48 +00:00
compute_dvloc.f90
new interface to fft calls
2018-01-02 17:45:45 +01:00
compute_nldyn.f90
more changes at the smmothing of beta- and q-funcions
2017-07-15 23:16:18 +00:00
compute_weight.f90
1) Implementation of the PHonon+U code (A. Floris, S. de Gironcoli, E.K.U. Gross,
2018-10-30 16:20:32 +01:00
d2ionq.f90
New code to compute total energy and phonons in 2D materials by enforcing 2D periodic boundary conditions. Inter-layer Coulomb interaction is truncated. Vacuum space need to be larger than the layer size. Also check phonon example17 and input documentation.
2017-10-25 10:40:59 +00:00
d2ionq_disp.f90
reduce the amount of info written to the xdm.dat file
2019-08-07 15:10:19 +02:00
d2mxc.f90
…
d2nsq_bare.f90
Removed unused references to ZDOTC and to "exxinit"
2020-01-09 10:07:39 +00:00
davcio_drho.f90
MAJOR restructuring of the FFTXlib library
2017-08-01 20:31:02 +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
Developments on the PH package routines to implement the calculation of phonon frequencies in the noncollinear magnetic case
2020-01-29 14:53:00 +01:00
delta_sphi.f90
More mp_global cleanup: PHonon, GWW
2019-01-31 22:09:24 +01:00
dfile_autoname.f90
xlf syntax is actually the good one
2013-03-11 10:29:33 +00:00
dfile_star.f90
Cleanup of symmetrization in real space:
2020-06-09 15:03:34 +02:00
dhdrhopsi.f90
Moving some routines from PH to LR_Modules
2018-08-01 09:24:48 +00:00
dielec.f90
More zdotc replacement with dot_product
2020-07-17 09:30:41 +02:00
dielec_test.f90
Moving some routines from PH to LR_Modules
2018-08-01 09:24:48 +00:00
dnsq_bare.f90
More removal of unused references to DDOT
2020-01-09 15:33:14 +00:00
dnsq_orth.f90
More mp_global cleanup: PHonon, GWW
2019-01-31 22:09:24 +01:00
dnsq_scf.f90
More removal of unused references to DDOT
2020-01-09 15:33:14 +00:00
do_phonon.f90
Implement el-ph self-energy in ph.x, add postahc.x
2020-05-03 13:49:39 +09:00
do_q2r.f90
Revert "Auxiliary file fildyn.0 is never in xml format even if fildyn.N.xml files are"
2020-06-29 14:53:40 +00:00
dpsi_orth.f90
1) Implementation of the PHonon+U code (A. Floris, S. de Gironcoli, E.K.U. Gross,
2018-10-30 16:20:32 +01:00
drho.f90
Oops
2020-07-18 13:28:47 +00:00
drhodv.f90
More zdotc replacement with dot_product
2020-07-17 09:30:41 +02:00
drhodvloc.f90
Mismatched dimensions in one of the calls to dot_product
2020-07-18 09:39:32 +00:00
drhodvnl.f90
Developments on the PH package routines to implement the calculation of phonon frequencies in the noncollinear magnetic case
2020-01-29 14:53:00 +01:00
drhodvus.f90
More zdotc replacement with dot_product
2020-07-17 09:30:41 +02:00
dvanqq.f90
More zdotc replacement with dot_product
2020-07-17 09:30:41 +02:00
dvkb3.f90
Updates on the electric field linear response routines: generalization to the noncollinear-magnetic case
2020-07-15 18:00:49 +02:00
dvpsi_e.f90
Updates on the electric field linear response routines: generalization to the noncollinear-magnetic case
2020-07-15 18:00:49 +02:00
dvpsi_e2.f90
Moving some routines from PH to LR_Modules
2018-08-01 09:24:48 +00:00
dvqhub_barepsi_us.f90
DFPT+U: The headers in Hubbard-specific routines were not accurate,
2019-10-29 13:33:43 +00:00
dvqhub_barepsi_us2.f90
DFPT+U: The headers in Hubbard-specific routines were not accurate,
2019-10-29 13:33:43 +00:00
dvqpsi_us.f90
Developments on the PH package routines to implement the calculation of phonon frequencies in the noncollinear magnetic case
2020-01-29 14:53:00 +01:00
dvqpsi_us_only.f90
Developments on the PH package routines to implement the calculation of phonon frequencies in the noncollinear magnetic case
2020-01-29 14:53:00 +01:00
dvscf_interpolate.f90
Implement el-ph self-energy in ph.x, add postahc.x
2020-05-03 13:49:39 +09:00
dvscf_q2r.f90
Cleanup of symmetrization in real space:
2020-06-09 15:03:34 +02:00
dwfc.f90
1) Implementation of the PHonon+U code (A. Floris, S. de Gironcoli, E.K.U. Gross,
2018-10-30 16:20:32 +01:00
dyndia.f90
Misleading printouts "omega(N)=" replaced by "freq (N)=": what is (or should
2013-02-15 12:22:55 +00:00
dynmat.f90
Missing initialization to false of new variable loto_2d broke dynmat.x
2018-03-19 20:43:22 +01:00
dynmat0.f90
merged the D2 (d2ionq_mm) and XDM (d2ionq_mm) code for the dynamical matrix contribution in ph.x (now: d2ionq_disp)
2019-08-07 14:24:38 +02:00
dynmat_hub_bare.f90
The input parameters (for restarting DFPT+U calculations) read_dns_bare
2019-04-22 16:46:54 +02:00
dynmat_hub_scf.f90
The input parameters (for restarting DFPT+U calculations) read_dns_bare
2019-04-22 16:46:54 +02:00
dynmat_us.f90
Removal of unused variables, added one ONLY
2020-01-13 12:25:42 +00:00
dynmatcc.f90
full lsda rho conversion
2019-01-21 12:02:37 +01:00
dynmatrix.f90
Some corrections needed to pass the tests:
2020-02-28 16:28:23 +00:00
ef_shift.f90
Avoid divisions by zero
2020-04-26 13:59:11 +00:00
el_opt.f90
npw should no longer ne used as global variabe
2017-05-25 14:08:31 +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
EPA method.
2018-06-13 13:13:46 -07:00
elph_scdft_mod.f90
nl indexes now in fft type
2017-12-24 15:43:44 +01:00
elph_tetra_mod.f90
Electron-Phonon nsigma fix
2019-10-03 15:06:34 +00:00
elphon.f90
Fixed the correct handling (writing and reading) of dnsscf in DFPT+U.
2020-06-24 15:53:31 +02:00
ep_matrix_element_wannier.f90
Developments on the PH package routines to implement the calculation of phonon frequencies in the noncollinear magnetic case
2020-01-29 14:53:00 +01:00
epa.f90
Revert "Merge branch 'revert-c25e9f31' into 'develop'"
2020-02-01 09:14:20 +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
Several print format extended to allow more than 999 phonon modes (!)
2020-03-26 09:23:34 +01:00
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
…
generate_effective_charges_c.f90
…
gmressolve_all.f90
ifdef preprocessor macro refactoring (PHonon package)
2016-09-14 20:20:07 +00:00
hdiag.f90
routine h_1psi renamed hs_1psi because this is what it does !
2018-08-07 20:45:56 +02:00
incdrhous.f90
nl indexes now in fft type
2017-12-24 15:43:44 +01:00
incdrhous_nc.f90
Developments on the PH package routines to implement the calculation of phonon frequencies in the noncollinear magnetic case
2020-01-29 14:53:00 +01:00
init_representations.f90
Variable "ftau" (fractional translations in FFT grid units) is a source
2019-04-08 21:19:02 +02:00
initialize_ph.f90
Developments on the PH package routines to implement the calculation of phonon frequencies in the noncollinear magnetic case
2020-01-29 14:53:00 +01:00
io_dyn_mat.f90
Solve issue with xml levels.
2020-08-12 19:44:40 +02:00
io_dyn_mat_old.f90
Yet another ill-conceived format, noticed by Mauro Sgroi
2020-06-11 19:13:33 +02:00
io_pattern.f90
More ordering of variable definitions
2015-09-17 08:51:10 +00:00
lambda.f90
First compiling version of QE with initial "pseudolib" in upflib/.
2020-04-25 19:13:15 +00:00
make.depend
make.depend files and related script updated
2020-08-17 19:04:40 +02:00
matdyn.f90
Add loto_disable flag in matdyn.x
2020-04-05 08:15:55 +00:00
non_scf_ph.f90
Developments on the PH package routines to implement the calculation of phonon frequencies in the noncollinear magnetic case
2020-01-29 14:53:00 +01:00
obsolete.f90
More mp_global cleanup: PHonon, GWW
2019-01-31 22:09:24 +01:00
openfilq.f90
Fixed the correct handling (writing and reading) of dnsscf in DFPT+U.
2020-06-24 15:53:31 +02:00
pcgreen.f90
Rename module wavefunctions_module to wavefunctions
2018-07-12 16:11:48 +02:00
ph_restart.f90
Too many tags closed in electron-phonon data file
2020-08-25 17:58:43 +02:00
phcom.f90
Module modes brought back to where it belong. Dependencies updated
2020-07-15 07:27:17 +00:00
phescf.f90
1) Implementation of the PHonon+U code (A. Floris, S. de Gironcoli, E.K.U. Gross,
2018-10-30 16:20:32 +01:00
phonon.f90
Revert "Merge branch 'revert-c25e9f31' into 'develop'"
2020-02-01 09:14:20 +00:00
phq_init.f90
Developments on the PH package routines to implement the calculation of phonon frequencies in the noncollinear magnetic case
2020-01-29 14:53:00 +01:00
phq_readin.f90
ionode => meta_ionode
2020-08-09 22:44:00 +02:00
phq_recover.f90
ch_psi_all.f90 moved to LR_Modules,
2016-01-20 08:13:57 +00:00
phq_setup.f90
Under some not-so-unusual circumstances: ibrav=0 or ibrav corresponding to a
2020-06-08 18:40:55 +02:00
phq_summary.f90
More format extensions
2020-03-26 12:24:28 +01:00
phqscf.f90
More format extensions
2020-03-26 12:24:28 +01:00
polariz.f90
More removal of index I/O (iunigk)
2016-06-13 09:59:33 +00:00
postahc.f90
Implement el-ph self-energy in ph.x, add postahc.x
2020-05-03 13:49:39 +09:00
prepare_q.f90
Updates on the electric field linear response routines: generalization to the noncollinear-magnetic case
2020-07-15 18:00:49 +02:00
prepare_sym_analysis.f90
…
print_clock_ph.f90
Implement el-ph self-energy in ph.x, add postahc.x
2020-05-03 13:49:39 +09:00
psidspsi.f90
Updates on the electric field linear response routines: generalization to the noncollinear-magnetic case
2020-07-15 18:00:49 +02:00
psym_dmag.f90
MAJOR restructuring of the FFTXlib library
2017-08-01 20:31:02 +00:00
psym_dmage.f90
MAJOR restructuring of the FFTXlib library
2017-08-01 20:31:02 +00:00
psymdvscf.f90
MAJOR restructuring of the FFTXlib library
2017-08-01 20:31:02 +00:00
psyme.f90
MAJOR restructuring of the FFTXlib library
2017-08-01 20:31:02 +00:00
psyme2.f90
MAJOR restructuring of the FFTXlib library
2017-08-01 20:31:02 +00:00
punch_plot_e.f90
Phonon (hopefully) fixed
2016-01-14 16:10:11 +00:00
q2qstar.f90
New UPF tool and a few minor fixes
2019-09-20 12:57:10 +00:00
q2qstar_ph.f90
Cleanup. Repeated software moved to separate routines.
2013-01-19 17:20:23 +00:00
q2r.f90
Electron-Phonon nsigma fix
2019-10-03 15:06:34 +00:00
q_points.f90
EPA method.
2018-06-13 13:13:46 -07:00
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
Optimized tetrahedra for DFPT, contributed by Mitsuaki Kawamura
2016-12-23 12:49:16 +00:00
raman_mat.f90
Developments on the PH package routines to implement the calculation of phonon frequencies in the noncollinear magnetic case
2020-01-29 14:53:00 +01:00
ramanm.f90
…
random_matrix.f90
[skip-CI] Minor fixes and updates
2020-05-07 12:52:55 +02:00
read_wfc_rspace_and_fwfft.f90
nl indexes now in fft type
2017-12-24 15:43:44 +01:00
rigid.f90
Improved robustness of EPW (S. Ponce and C. Verdi)
2018-07-01 12:12:38 +01:00
rotate_and_add_dyn.f90
…
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
Implement el-ph self-energy in ph.x, add postahc.x
2020-05-03 13:49:39 +09:00
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
…
set_drhoc.f90
Misc spelling errors
2017-10-25 20:08:57 +00:00
set_dvscf.f90
define a generic interface for fft_interpolate and move the correspondig routine to FFTXlib
2018-01-08 23:02:08 +01:00
set_int12_nc.f90
Developments on the PH package routines to implement the calculation of phonon frequencies in the noncollinear magnetic case
2020-01-29 14:53:00 +01:00
set_irr.f90
Developments on the PH package routines to implement the calculation of phonon frequencies in the noncollinear magnetic case
2020-01-29 14:53:00 +01:00
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
Not sure whether this is the correct fix, but I am sure it wasn't correct
2020-04-22 07:08:41 +00:00
setlocq.f90
New code to compute total energy and phonons in 2D materials by enforcing 2D periodic boundary conditions. Inter-layer Coulomb interaction is truncated. Vacuum space need to be larger than the layer size. Also check phonon example17 and input documentation.
2017-10-25 10:40:59 +00:00
solve_e.f90
More zdotc replacement with dot_product
2020-07-17 09:30:41 +02:00
solve_e2.f90
Moving some routines from PH to LR_Modules
2018-08-01 09:24:48 +00:00
solve_e_fpol.f90
Moving some routines from PH to LR_Modules
2018-08-01 09:24:48 +00:00
solve_e_nscf.f90
Rename module wavefunctions_module to wavefunctions
2018-07-12 16:11:48 +02:00
solve_linter.f90
Fixed error check in solve_linter.f90
2020-05-21 16:52:15 +00:00
stop_ph.f90
In order to prefent further trouble, set_mpi_comm_4_solvers and its
2019-02-27 22:18:23 +01:00
summarize.f90
Moved the "lrpa" variable from the module "control_ph" to the module "control_lr".
2016-02-20 17:34:35 +00:00
swfc.f90
1) Implementation of the PHonon+U code (A. Floris, S. de Gironcoli, E.K.U. Gross,
2018-10-30 16:20:32 +01:00
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
Cleanup of symmetrization in real space:
2020-06-09 15:03:34 +02:00
sym_dmage.f90
Cleanup of symmetrization in real space:
2020-06-09 15:03:34 +02:00
sym_dns.f90
1) Added references for the HP code
2020-06-23 17:53:59 +02:00
sym_dns_wrapper.f90
1) Implementation of the PHonon+U code (A. Floris, S. de Gironcoli, E.K.U. Gross,
2018-10-30 16:20:32 +01:00
symdvscf.f90
Cleanup of symmetrization in real space:
2020-06-09 15:03:34 +02:00
symdyn_munu.f90
Cleanup. Repeated software moved to separate routines.
2013-01-19 17:20:23 +00:00
symdynph_gq.f90
Update on comments related to the main modifications introduced for the non-collinear magnetic case
2020-02-04 10:29:36 +01:00
syme.f90
Cleanup of symmetrization in real space:
2020-06-09 15:03:34 +02:00
syme2.f90
Cleanup of symmetrization in real space:
2020-06-09 15:03:34 +02:00
syme_dns.f90
Bugfix in DFPT+U and HP: there was a small bug
2018-11-29 12:32:02 +01:00
symm.f90
Optimized routine that symmetrizes the matrix of electron-phonon coefficients
2019-10-03 09:29:03 +00:00
symmorphic_or_nzb.f90
Ooops ... phonon was broken by my last change
2019-04-09 10:26:04 +02:00
tra_write_matrix.f90
1) Implementation of the PHonon+U code (A. Floris, S. de Gironcoli, E.K.U. Gross,
2018-10-30 16:20:32 +01:00
transform_alphasum_nc.f90
…
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
Misc spelling errors
2017-10-25 20:08:57 +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_hub.f90
1) Implementation of the PHonon+U code (A. Floris, S. de Gironcoli, E.K.U. Gross,
2018-10-30 16:20:32 +01:00
write_matrix.f90
…
write_modes.f90
Several print format extended to allow more than 999 phonon modes (!)
2020-03-26 09:23:34 +01:00
write_qplot_data.f90
Missing copyright.
2014-01-28 15:25:35 +00:00
write_ramtns.f90
…
write_rec.f90
define a generic interface for fft_interpolate and move the correspondig routine to FFTXlib
2018-01-08 23:02:08 +01:00
yambo.f90
solve make.depend conflict
2020-07-13 16:33:51 +00:00
zstar_eu.f90
More zdotc replacement with dot_product
2020-07-17 09:30:41 +02:00
zstar_eu_us.f90
Updates on the electric field linear response routines: generalization to the noncollinear-magnetic case
2020-07-15 18:00:49 +02:00