.. |
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
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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
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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
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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
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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
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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
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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
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2025-01-18 18:22:24 +01:00 |
do_q2r.f90
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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
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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
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Problem in last commit: function ... end function
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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
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Moving gen_us_dy* and gen_us_dj* to upflib, first step
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2021-12-29 10:55:20 +01:00 |
dvpsi_e.f90
|
Clean up many using_becp
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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
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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
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Ford-PHonon - part 9
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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
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Ford-PHonon - part 9
|
2021-09-09 10:19:01 +02:00 |
elph.f90
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logical and subroutine cannot have same name ...
|
2023-06-28 12:32:43 +02:00 |
elph_scdft_mod.f90
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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
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remove zdotc with calls to zgemm, zgemv or dot_product
|
2025-02-18 20:08:05 +01:00 |
epa.f90
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Ford-PHonon - part 10
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2021-09-09 10:19:01 +02:00 |
find_equiv_sites.f90
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Removed fixed dimensions "nax". Note that this changes the way routine
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2012-11-23 11:02:28 +00:00 |
find_irrep.f90
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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
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2021-09-09 10:45:15 +02:00 |
symmorphic_or_nzb.f90
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Ford-PHonon - part 22
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2021-09-09 10:45:15 +02:00 |
tra_write_matrix.f90
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Ford-PHonon - part 22
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2021-09-09 10:45:15 +02:00 |
transform_alphasum_nc.f90
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Reshuffling of spin-orbit variables
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2021-10-22 07:56:50 +02:00 |
transform_alphasum_so.f90
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Reshuffling of spin-orbit variables
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2021-10-22 07:56:50 +02:00 |
transform_int_nc.f90
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Reshuffling of spin-orbit variables
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2021-10-22 07:56:50 +02:00 |
transform_int_so.f90
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Reshuffling of spin-orbit variables
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2021-10-22 07:56:50 +02:00 |
trntnsc.f90
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Ford-PHonon - part 21
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2021-09-09 10:45:15 +02:00 |
twochem_postproc_dfpt.f90
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Fix missing initialization and divide by zero errors found using intel compiler.
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2024-11-13 02:34:16 +01:00 |
write_eigenvectors.f90
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Updates to Allen-Heine-Cardona calculation (ahc.f90, postahc.f90)
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2024-11-01 15:01:43 +01:00 |
write_epsilon_and_zeu.f90
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Ford-PHonon - part 22
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2021-09-09 10:45:15 +02:00 |
write_hub.f90
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Ford-PHonon - part 21
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2021-09-09 10:45:15 +02:00 |
write_matrix.f90
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Ford-PHonon - part 21
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2021-09-09 10:45:15 +02:00 |
write_modes.f90
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Ford-PHonon - part 21
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2021-09-09 10:45:15 +02:00 |
write_qplot_data.f90
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Ford-PHonon - part 21
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2021-09-09 10:45:15 +02:00 |
write_ramtns.f90
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Ford-PHonon - part 21
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2021-09-09 10:45:15 +02:00 |
write_rec.f90
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Continue fixing array size of drhos into dffts and renaming into drhos and drhop.
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2024-11-13 00:13:08 +01:00 |
yambo.f90
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INQUIRE statement to check the existence of a directory before create it is not nessesary since create_directory also check that.
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2023-10-25 16:52:15 +09:00 |
zstar_eu.f90
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Call dvqhub_barepsi_us inside dvqpsi_us
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2024-10-19 18:38:45 +02:00 |
zstar_eu_us.f90
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Remove add_nlcc argument from dv_of_drho. Determined by presence of optional drhoc argument
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2024-08-21 15:23:15 +02:00 |