quantum-espresso/PHonon/PH
Pietro Delugas 1001cbe87a remove zdotc with calls to zgemm, zgemv or dot_product 2025-02-18 20:08:05 +01:00
..
Makefile Multipoles 2025-01-17 21:39:05 +00:00
acfdtest.f90 Ford PHonon - part 1 2021-09-09 10:15:47 +02:00
add_dkmds.f90 Spin_orbit cleanup 2021-11-15 09:40:07 +01:00
add_for_charges.f90 Spin_orbit cleanup 2021-11-15 09:40:07 +01:00
add_zstar_ue.f90 Merge branch 'develop' into 'us_acc' 2021-09-14 10:19:51 +00:00
add_zstar_ue_us.f90 Merge branch 'develop' into 'us_acc' 2021-09-14 10:19:51 +00:00
addcore.f90 NLCC+NCPP+GPU problem hopefully fixed. 2024-09-11 16:38:10 +02:00
addnlcc_zstar_eu_us.f90 Continue fixing array size of drhos into dffts and renaming into drhos and drhop. 2024-11-13 00:13:08 +01:00
addusddens.f90 Continue fixing array size of drhos into dffts and renaming into drhos and drhop. 2024-11-13 00:13:08 +01:00
addusddens_cond.f90 Continue fixing array size of drhos into dffts and renaming into drhos and drhop. 2024-11-13 00:13:08 +01:00
addusddense.f90 Continue fixing array size of drhos into dffts and renaming into drhos and drhop. 2024-11-13 00:13:08 +01:00
addusdynmat.f90 Spin_orbit cleanup 2021-11-15 09:40:07 +01:00
ahc.f90 Merge remote-tracking branch 'upstream/develop' into lr_dfpt_kernel 2024-11-09 00:59:37 +01:00
allocate_part.f90 Ford-PHonon - part 3 2021-09-09 10:15:47 +02:00
allocate_pert.f90 No reason to use pointers 2021-11-06 23:14:57 +01:00
allocate_phq.f90 updated Cmakelist files and corrected a minor bug 2024-10-15 16:36:25 +02:00
alpha2f.f90 alpha2f.x did not work since 2023/11/24 commit 12c2f58b90 2024-02-01 01:49:23 +09:00
bcast_ph_input.f90 Multipoles 2025-01-17 21:39:05 +00:00
cch_psi_all.f90 Ford-PHonon - part 3 2021-09-09 10:15:47 +02:00
check_if_partial_dyn.f90 fix: avoid out-of-bounds caused by wrong or malitious start_irr in ph input 2024-09-18 11:04:48 +02:00
check_initial_status.f90 Merge remote-tracking branch 'upstream/develop' into lr_dfpt_kernel 2024-11-09 00:59:37 +01:00
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 remove zdotc with calls to zgemm, zgemv or dot_product 2025-02-18 20:08:05 +01:00
clean_pw_ph.f90 LR: Move module variables from phcom to lrcom 2024-10-19 18:35:50 +02:00
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 clean up 2021-11-04 12:15:34 -07:00
compute_alphasum.f90 LR: Move module variables from phcom to lrcom 2024-10-19 18:35:50 +02:00
compute_alphasum_cond.f90 Modularize twochem DFPT 2024-10-19 20:03:34 +02:00
compute_becalp.f90 LR: Move module variables from phcom to lrcom 2024-10-19 18:35:50 +02:00
compute_becsum_ph.f90 LR: Move module variables from phcom to lrcom 2024-10-19 18:35:50 +02:00
compute_becsum_ph_cond.f90 Modularize twochem DFPT 2024-10-19 20:03:34 +02:00
compute_drhous.f90 Continue fixing array size of drhos into dffts and renaming into drhos and drhop. 2024-11-13 00:13:08 +01:00
compute_drhous_nc.f90 Continue fixing array size of drhos into dffts and renaming into drhos and drhop. 2024-11-13 00:13:08 +01:00
compute_dvloc.f90 Fixing the GPU buildbot 2025-01-28 22:09:32 +01:00
compute_nldyn.f90 LR: Move module variables from phcom to lrcom 2024-10-19 18:35:50 +02:00
compute_weight.f90 LR: Move module variables from phcom to lrcom 2024-10-19 18:35:50 +02:00
d2ionq.f90 fixing loops that must run on all projectors 2022-08-10 10:28:45 +02:00
d2ionq_disp.f90 Add docs 2023-11-20 09:43:38 -05:00
d2mxc.f90 Ford-PHonon - part 5 2021-09-09 10:15:48 +02:00
d2nsq_bare.f90 remove zdotc with calls to zgemm, zgemv or dot_product 2025-02-18 20:08:05 +01:00
davcio_drho.f90 Ford-PHonon - part 5 2021-09-09 10:15:48 +02:00
deallocate_part.f90 Added a few variables to control the phonon calculation flow. 2013-01-22 14:45:36 +00:00
deallocate_phq.f90 implmementation of linear response with two chemical potentials at q=0. In addition, I added to the schema the relevant variables for two chemical calculation in order for the phonon to be able to process them. Finally, I added some missing parts to the finite q implementation 2024-10-15 16:35:01 +02:00
delta_sphi.f90 remove zdotc with calls to zgemm, zgemv or dot_product 2025-02-18 20:08:05 +01:00
dfile_autoname.f90 xlf syntax is actually the good one 2013-03-11 10:29:33 +00:00
dfile_star.f90 INQUIRE statement to check the existence of a directory before create it is not nessesary since create_directory also check that. 2023-10-25 16:52:15 +09:00
dfpt_kernels.f90 Multipoles 2025-01-17 21:39:05 +00:00
dhdrhopsi.f90 remove zdotc with calls to zgemm, zgemv or dot_product 2025-02-18 20:08:05 +01:00
dielec.f90 Ford-PHonon - part 6 2021-09-09 10:15:48 +02:00
dielec_test.f90 remove zdotc with calls to zgemm, zgemv or dot_product 2025-02-18 20:08:05 +01:00
dnsq_bare.f90 remove zdotc with calls to zgemm, zgemv or dot_product 2025-02-18 20:08:05 +01:00
dnsq_orth.f90 remove zdotc with calls to zgemm, zgemv or dot_product 2025-02-18 20:08:05 +01:00
dnsq_orth_set_irr.f90 Copy dnsorth to lr_dnsorth, use it in dnsq_scf. For efield, lr_has_dnsorth is set to false. 2024-10-19 18:38:24 +02:00
dnsq_scf.f90 remove zdotc with calls to zgemm, zgemv or dot_product 2025-02-18 20:08:05 +01:00
do_phonon.f90 Merge remote-tracking branch 'remotes/gitlab/develop' into develop 2025-01-18 18:22:24 +01:00
do_q2r.f90 Case of xml force constants might work (EPW will not though) 2024-04-02 16:08:59 +02:00
dpsi_orth.f90 Ford-PHonon - part 28 - fixes 2021-09-09 10:45:15 +02:00
drho.f90 Continue fixing array size of drhos into dffts and renaming into drhos and drhop. 2024-11-13 00:13:08 +01:00
drhodv.f90 Fixing the GPU buildbot 2025-01-28 22:09:32 +01:00
drhodvloc.f90 Change size of soft drho from dfftp to dffts. Unify names to drhos, drhop, dvscfs, dvscfp 2024-11-12 23:39:21 +01:00
drhodvnl.f90 some Ford related fixes 2021-12-02 18:04:49 +01:00
drhodvus.f90 remove zdotc with calls to zgemm, zgemv or dot_product 2025-02-18 20:08:05 +01:00
dump_drho.f90 Problem in last commit: function ... end function 2025-01-29 08:23:25 +01:00
dvanqq.f90 LR: Move module variables from phcom to lrcom 2024-10-19 18:35:50 +02:00
dvkb3.f90 Moving gen_us_dy* and gen_us_dj* to upflib, first step 2021-12-29 10:55:20 +01:00
dvpsi_e.f90 Clean up many using_becp 2023-10-24 16:36:23 +02:00
dvpsi_e2.f90 Remove add_nlcc argument from dv_of_drho. Determined by presence of optional drhoc argument 2024-08-21 15:23:15 +02:00
dvqhub_barepsi_us.f90 remove zdotc with calls to zgemm, zgemv or dot_product 2025-02-18 20:08:05 +01:00
dvqhub_barepsi_us2.f90 remove zdotc with calls to zgemm, zgemv or dot_product 2025-02-18 20:08:05 +01:00
dvqpsi_us.f90 Fixing the GPU buildbot 2025-01-28 22:09:32 +01:00
dvqpsi_us_only.f90 Spin_orbit cleanup 2021-11-15 09:40:07 +01:00
dvscf_interpolate.f90 Merge remote-tracking branch 'upstream/develop' into lr_dfpt_kernel 2024-11-09 00:59:37 +01:00
dvscf_q2r.f90 AHC: Write quadrupole to wpot_dir, use quadrupoles depending on wpot_dir not run folder 2024-11-01 15:01:44 +01:00
dwfc.f90 Ford-PHonon - part 29 - fixes 2021-09-09 10:45:15 +02:00
dyndia.f90 Ford-PHonon part 8 2021-09-09 10:15:48 +02:00
dynmat.f90 avoid incompatibility with (not too) old compilers 2022-02-24 10:23:06 +01:00
dynmat0.f90 LR: Move module variables from phcom to lrcom 2024-10-19 18:35:50 +02:00
dynmat_hub_bare.f90 remove zdotc with calls to zgemm, zgemv or dot_product 2025-02-18 20:08:05 +01:00
dynmat_hub_scf.f90 remove zdotc with calls to zgemm, zgemv or dot_product 2025-02-18 20:08:05 +01:00
dynmat_nlcc.f90 Multipoles 2025-01-17 21:39:05 +00:00
dynmat_us.f90 Merge branch 'develop' into 'us_acc' 2021-09-28 19:00:39 +00:00
dynmatcc.f90 Ford-PHonon - part 9 2021-09-09 10:19:01 +02:00
dynmatrix.f90 LR: Move module variables from phcom to lrcom 2024-10-19 18:35:50 +02:00
el_opt.f90 remove zdotc with calls to zgemm, zgemv or dot_product 2025-02-18 20:08:05 +01:00
el_ph_collect.f90 Ford-PHonon - part 9 2021-09-09 10:19:01 +02:00
elph.f90 logical and subroutine cannot have same name ... 2023-06-28 12:32:43 +02:00
elph_scdft_mod.f90 Ford-PHonon - part 10 2021-09-09 10:19:01 +02:00
elph_tetra_mod.f90 INQUIRE statement to check the existence of a directory before create it is not nessesary since create_directory also check that. 2023-10-25 16:52:15 +09:00
elphon.f90 remove zdotc with calls to zgemm, zgemv or dot_product 2025-02-18 20:08:05 +01:00
ep_matrix_element_wannier.f90 remove zdotc with calls to zgemm, zgemv or dot_product 2025-02-18 20:08:05 +01:00
epa.f90 Ford-PHonon - part 10 2021-09-09 10:19:01 +02:00
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 LR: Move module variables from phcom to lrcom 2024-10-19 18:35:50 +02:00
find_mode_sym.f90 remove zdotc with calls to zgemm, zgemv or dot_product 2025-02-18 20:08:05 +01:00
fqha.f90 Ford-PHonon - part 11 2021-09-09 10:19:01 +02:00
generate_dynamical_matrix_c.f90 Ford-PHonon - part 11 2021-09-09 10:19:01 +02:00
generate_effective_charges_c.f90 Ford-PHonon - part 11 2021-09-09 10:19:01 +02:00
gmressolve_all.f90 remove zdotc with calls to zgemm, zgemv or dot_product 2025-02-18 20:08:05 +01:00
hdiag.f90 Ford-PHonon - part 11 2021-09-09 10:19:01 +02:00
incdrhous.f90 Further renaming drhos and drhop 2024-11-13 01:53:34 +01:00
incdrhous_nc.f90 Further renaming drhos and drhop 2024-11-13 01:53:34 +01:00
init_representations.f90 Final (?) Vloc cleanup: removal of redundant code from phonon and EPW. 2023-10-01 12:04:30 +02:00
initialize_ph.f90 Reshuffling of spin-orbit variables 2021-10-22 07:56:50 +02:00
io_dyn_mat.f90 fix Root Tag when read dyn or fc files in xml format 2024-09-07 23:40:50 -04:00
io_dyn_mat_old.f90 Chaning the length of ATM from 3 to 6 in ions_base causes (harmless) bugs when reading the atomic symbols from dynamica matrix files. 2024-02-26 15:03:58 +01:00
io_pattern.f90 Ford-PHonon - part 22 2021-09-09 10:45:15 +02:00
lambda.f90 Fixed omegalog array overflow if nsig > 20 2023-11-01 11:55:15 +00:00
matdyn.f90 Fix issue #731 2024-10-28 09:52:02 +01:00
obsolete.f90 remove zdotc with calls to zgemm, zgemv or dot_product 2025-02-18 20:08:05 +01:00
openfilq.f90 Updating QE 7.2 interface for EPIq 2023-07-13 20:02:09 +00:00
pcgreen.f90 Ford-PHonon - fix to part 13 2021-09-09 10:28:10 +02:00
ph_restart.f90 LR: Move module variables from phcom to lrcom 2024-10-19 18:35:50 +02:00
ph_set_upert.f90 LR: Move module variables from phcom to lrcom 2024-10-19 18:35:50 +02:00
phcom.f90 Multipoles 2025-01-17 21:39:05 +00:00
phescf.f90 Remove old solve_e and solve_linter, replace with new versions with dfpt_kernel 2024-10-19 18:44:36 +02:00
phonon.f90 Beginning of phonon cleanup 2024-03-20 15:22:03 +01:00
phq_init.f90 Multipoles 2025-01-17 21:39:05 +00:00
phq_readin.f90 Merge remote-tracking branch 'remotes/gitlab/develop' into develop 2025-01-18 18:22:24 +01:00
phq_recover.f90 LR: Move module variables from phcom to lrcom 2024-10-19 18:35:50 +02:00
phq_setup.f90 LR: Move module variables from phcom to lrcom 2024-10-19 18:35:50 +02:00
phq_summary.f90 LR: Move module variables from phcom to lrcom 2024-10-19 18:35:50 +02:00
phqscf.f90 Further renaming drhos and drhop 2024-11-13 01:53:34 +01:00
polariz.f90 remove zdotc with calls to zgemm, zgemv or dot_product 2025-02-18 20:08:05 +01:00
postahc.f90 Workaround for picky compilers 2025-01-18 19:25:34 +01:00
prepare_q.f90 LR: Move module variables from phcom to lrcom 2024-10-19 18:35:50 +02:00
prepare_sym_analysis.f90 Ford-PHonon - part 17 2021-09-09 10:28:10 +02:00
print_clock_ph.f90 Merge psym_dmag, sym_dmag and psym_dmage, sym_dmage 2024-10-19 18:37:25 +02:00
psidspsi.f90 Spin_orbit cleanup 2021-11-15 09:40:07 +01:00
psyme2.f90 Ford-PHonon - part 17 2021-09-09 10:28:10 +02:00
punch_plot_e.f90 Ford-PHonon - part 17 2021-09-09 10:28:10 +02:00
q2qstar.f90 Chaning the length of ATM from 3 to 6 in ions_base causes (harmless) bugs when reading the atomic symbols from dynamica matrix files. 2024-02-26 15:03:58 +01:00
q2qstar_ph.f90 Ford-PHonon - part 29 - fixes 2021-09-09 10:45:15 +02:00
q2r.f90 Added new asr option 'all' 2022-09-29 02:03:19 +02:00
q_points.f90 Ford-PHonon - part 18 2021-09-09 10:28:10 +02:00
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 LR: Move module variables from phcom to lrcom 2024-10-19 18:35:50 +02:00
raman_mat.f90 remove zdotc with calls to zgemm, zgemv or dot_product 2025-02-18 20:08:05 +01:00
ramanm.f90 Ford-PHonon - part 18 2021-09-09 10:28:10 +02:00
random_matrix.f90 Ford-PHonon - part 18 2021-09-09 10:28:10 +02:00
read_wfc_rspace_and_fwfft.f90 Updating QE 7.2 interface for EPIq 2023-07-13 20:02:09 +00:00
rigid.f90 Size-consistency in force constants 2024-04-02 14:22:08 +02:00
rotate_and_add_dyn.f90 Ford-PHonon - part 18 2021-09-09 10:28:10 +02:00
rotate_dvscf_star.f90 Ford-PHonon - part 19 2021-09-09 10:38:28 +02:00
rotate_pattern_add.f90 Rotate pattern add now done with BLAS 2022-07-22 17:50:47 +02:00
run_nscf.f90 LR: Move module variables from phcom to lrcom 2024-10-19 18:35:50 +02:00
save_ph_input.f90 Ford-PHonon - part 19 2021-09-09 10:38:28 +02:00
set_asr_c.f90 Ford-PHonon - part 19 2021-09-09 10:38:28 +02:00
set_drhoc.f90 [skip-CI] Phonon and EPW broken by previous commit 2023-10-08 12:12:32 +02:00
set_dvscf.f90 Remove add_nlcc argument from dv_of_drho. Determined by presence of optional drhoc argument 2024-08-21 15:23:15 +02:00
set_int12_nc.f90 Modularize linear response with noncollinear magnetism 2024-08-10 15:28:49 +00:00
set_irr.f90 Set lstop to false in find_mode_sym_new call so that PH doesn't fail. 2024-05-09 12:19:24 +00:00
set_irr_nosym.f90 Ford-PHonon - part 19 2021-09-09 10:38:28 +02:00
set_irr_sym.f90 Ford-PHonon - part 19 2021-09-09 10:38:28 +02:00
setlocq.f90 For do_cutoff_2D DFPT, add lr_Vlocq to vlocq only once 2024-08-21 15:19:12 +02:00
solve_e.f90 Fildrho problem 2025-02-10 15:40:39 +01:00
solve_e2.f90 LR: Move module variables from phcom to lrcom 2024-10-19 18:35:50 +02:00
solve_e_fpol.f90 LR: Move module variables from phcom to lrcom 2024-10-19 18:35:50 +02:00
solve_e_nscf.f90 Ford-PHonon - part 20 2021-09-09 10:45:15 +02:00
solve_linter.f90 Multipoles 2025-01-17 21:39:05 +00:00
stop_ph.f90 Low I/O in phonon 2021-11-04 11:22:17 -07:00
summarize.f90 LR: Move module variables from phcom to lrcom 2024-10-19 18:35:50 +02:00
swfc.f90 Ford-PHonon - part 20 2021-09-09 10:45:15 +02:00
sym_and_write_zue.f90 Ford-PHonon - part 20 2021-09-09 10:45:15 +02:00
sym_dns.f90 Merge DFPT Hubbard symmetrization routines sym_dns and syme_dns 2024-10-19 18:37:25 +02:00
sym_dns_wrapper.f90 Merge DFPT Hubbard symmetrization routines sym_dns and syme_dns 2024-10-19 18:37:25 +02:00
symdyn_munu.f90 Ford-PHonon - part 23 2021-09-09 10:45:15 +02:00
symdynph_gq.f90 Ford-PHonon - part 23 2021-09-09 10:45:15 +02:00
syme2.f90 Ford-PHonon - part 23 2021-09-09 10:45:15 +02:00
symm.f90 Ford-PHonon - part 22 2021-09-09 10:45:15 +02:00
symmorphic_or_nzb.f90 Ford-PHonon - part 22 2021-09-09 10:45:15 +02:00
tra_write_matrix.f90 Ford-PHonon - part 22 2021-09-09 10:45:15 +02:00
transform_alphasum_nc.f90 Reshuffling of spin-orbit variables 2021-10-22 07:56:50 +02:00
transform_alphasum_so.f90 Reshuffling of spin-orbit variables 2021-10-22 07:56:50 +02:00
transform_int_nc.f90 Reshuffling of spin-orbit variables 2021-10-22 07:56:50 +02:00
transform_int_so.f90 Reshuffling of spin-orbit variables 2021-10-22 07:56:50 +02:00
trntnsc.f90 Ford-PHonon - part 21 2021-09-09 10:45:15 +02:00
twochem_postproc_dfpt.f90 Fix missing initialization and divide by zero errors found using intel compiler. 2024-11-13 02:34:16 +01:00
write_eigenvectors.f90 Updates to Allen-Heine-Cardona calculation (ahc.f90, postahc.f90) 2024-11-01 15:01:43 +01:00
write_epsilon_and_zeu.f90 Ford-PHonon - part 22 2021-09-09 10:45:15 +02:00
write_hub.f90 Ford-PHonon - part 21 2021-09-09 10:45:15 +02:00
write_matrix.f90 Ford-PHonon - part 21 2021-09-09 10:45:15 +02:00
write_modes.f90 Ford-PHonon - part 21 2021-09-09 10:45:15 +02:00
write_qplot_data.f90 Ford-PHonon - part 21 2021-09-09 10:45:15 +02:00
write_ramtns.f90 Ford-PHonon - part 21 2021-09-09 10:45:15 +02:00
write_rec.f90 Continue fixing array size of drhos into dffts and renaming into drhos and drhop. 2024-11-13 00:13:08 +01:00
yambo.f90 INQUIRE statement to check the existence of a directory before create it is not nessesary since create_directory also check that. 2023-10-25 16:52:15 +09:00
zstar_eu.f90 Call dvqhub_barepsi_us inside dvqpsi_us 2024-10-19 18:38:45 +02:00
zstar_eu_us.f90 Remove add_nlcc argument from dv_of_drho. Determined by presence of optional drhoc argument 2024-08-21 15:23:15 +02:00