| .. |
|
Makefile
|
in sinc with QE 7.2
|
2023-09-22 18:16:41 +02:00 |
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acfdtest.f90
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Ford PHonon - part 1
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2021-09-09 10:15:47 +02:00 |
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add_dkmds.f90
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Spin_orbit cleanup
|
2021-11-15 09:40:07 +01:00 |
|
add_for_charges.f90
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Spin_orbit cleanup
|
2021-11-15 09:40:07 +01:00 |
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add_zstar_ue.f90
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Merge branch 'develop' into 'us_acc'
|
2021-09-14 10:19:51 +00:00 |
|
add_zstar_ue_us.f90
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Merge branch 'develop' into 'us_acc'
|
2021-09-14 10:19:51 +00:00 |
|
addcore.f90
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Ford PHonon - part 1
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2021-09-09 10:15:47 +02:00 |
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addnlcc.f90
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My previous fix needs to be fixed
|
2022-02-25 17:35:57 +01:00 |
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addnlcc_zstar_eu_us.f90
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XClib - all in module xc_lib
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2021-01-06 15:42:52 +01:00 |
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addusddens.f90
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Ford doc gen- minor fixes
|
2024-02-14 15:35:43 +01:00 |
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addusddense.f90
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Ford-PHonon - part 2
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2021-09-09 10:15:47 +02:00 |
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addusdynmat.f90
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Spin_orbit cleanup
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2021-11-15 09:40:07 +01:00 |
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ahc.f90
|
Fix el-ph and ahc (PHonon test suite now passes)
|
2024-04-23 14:28:46 +02:00 |
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allocate_part.f90
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Ford-PHonon - part 3
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2021-09-09 10:15:47 +02:00 |
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allocate_pert.f90
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No reason to use pointers
|
2021-11-06 23:14:57 +01:00 |
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allocate_phq.f90
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Fix all ph_base/ tests (kpoints case fixed)
|
2024-04-23 14:28:46 +02:00 |
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alpha2f.f90
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alpha2f.x did not work since 2023/11/24 commit 12c2f58b90
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2024-02-01 01:49:23 +09:00 |
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bcast_ph_input.f90
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Ford-PHonon - part 3
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2021-09-09 10:15:47 +02:00 |
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cch_psi_all.f90
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Ford-PHonon - part 3
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2021-09-09 10:15:47 +02:00 |
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check_if_partial_dyn.f90
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fixes for phq_init only on selected atoms
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2022-08-12 12:46:08 +02:00 |
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check_initial_status.f90
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[skip-CI] Print number and degeneracy of irreps in the preliminary step
|
2023-09-01 08:14:15 +02:00 |
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check_restart_recover.f90
|
The recent reorganization of pwscf broke the restart of ph.x inside
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2013-04-17 14:55:50 +00:00 |
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chi_test.f90
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Ford-PHonon - part 4
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2021-09-09 10:15:48 +02:00 |
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clean_pw_ph.f90
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Ford-PHonon - part 4
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2021-09-09 10:15:48 +02:00 |
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clinear.f90
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PH re-structured. PH Now called PHonon, D3 and Gamma moved to dir PHonon
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2011-09-21 13:43:24 +00:00 |
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close_phq.f90
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clean up
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2021-11-04 12:15:34 -07:00 |
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compute_alphasum.f90
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Ford-PHonon - part 4
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2021-09-09 10:15:48 +02:00 |
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compute_becalp.f90
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Merge branch 'develop' into 'us_acc'
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2021-09-14 10:19:51 +00:00 |
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compute_becsum_ph.f90
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Ford-PHonon - part 4
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2021-09-09 10:15:48 +02:00 |
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compute_drhous.f90
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only perturbed atoms' dbecsum summed in drhous
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2022-08-10 10:29:15 +02:00 |
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compute_drhous_nc.f90
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Merge branch 'develop' into 'us_acc'
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2021-09-14 10:19:51 +00:00 |
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compute_dvloc.f90
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Ford-PHonon - part 5
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2021-09-09 10:15:48 +02:00 |
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compute_nldyn.f90
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fix issue in compute nldyn for ph calculation with H.pz-vbc.UPF
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2024-07-03 10:39:15 +02:00 |
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compute_weight.f90
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Ford-PHonon - part 5
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2021-09-09 10:15:48 +02:00 |
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d2ionq.f90
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fixing loops that must run on all projectors
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2022-08-10 10:28:45 +02:00 |
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d2ionq_disp.f90
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Add docs
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2023-11-20 09:43:38 -05:00 |
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d2mxc.f90
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Ford-PHonon - part 5
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2021-09-09 10:15:48 +02:00 |
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d2nsq_bare.f90
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Final fix of DFPT+U with band group
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2024-05-06 04:11:40 +02:00 |
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davcio_drho.f90
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Ford-PHonon - part 5
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2021-09-09 10:15:48 +02:00 |
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deallocate_part.f90
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Added a few variables to control the phonon calculation flow.
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2013-01-22 14:45:36 +00:00 |
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deallocate_phq.f90
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Fix all ph_base/ tests (kpoints case fixed)
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2024-04-23 14:28:46 +02:00 |
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delta_sphi.f90
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Further fix of band group parallelization for DFPT+U
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2024-05-06 04:11:35 +02:00 |
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dfile_autoname.f90
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xlf syntax is actually the good one
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2013-03-11 10:29:33 +00:00 |
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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.
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2023-10-25 16:52:15 +09:00 |
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dhdrhopsi.f90
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Merge branch 'develop' into 'us_acc'
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2021-09-14 10:19:51 +00:00 |
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dielec.f90
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Ford-PHonon - part 6
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2021-09-09 10:15:48 +02:00 |
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dielec_test.f90
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Ford-PHonon - part 6
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2021-09-09 10:15:48 +02:00 |
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dnsq_bare.f90
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Merge branch 'develop' into 'us_acc'
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2021-09-14 10:19:51 +00:00 |
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dnsq_orth.f90
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Final fix of DFPT+U with band group
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2024-05-06 04:11:40 +02:00 |
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dnsq_scf.f90
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Ford-PHonon part 8
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2021-09-09 10:15:48 +02:00 |
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do_phonon.f90
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clean up
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2024-04-23 14:28:46 +02:00 |
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do_q2r.f90
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Case of xml force constants might work (EPW will not though)
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2024-04-02 16:08:59 +02:00 |
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dpsi_orth.f90
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Ford-PHonon - part 28 - fixes
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2021-09-09 10:45:15 +02:00 |
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drho.f90
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Do not clean needed PP files
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2024-03-07 19:33:29 +01:00 |
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drhodv.f90
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Fix PHonon on CPU (after calbec refactoring)
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2023-10-24 16:36:23 +02:00 |
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drhodvloc.f90
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Ford-PHonon part 7
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2021-09-09 10:15:48 +02:00 |
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drhodvnl.f90
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some Ford related fixes
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2021-12-02 18:04:49 +01:00 |
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drhodvus.f90
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Ford-PHonon part 7
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2021-09-09 10:15:48 +02:00 |
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dvanqq.f90
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small optimization of copying data in dvanqq
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2022-08-12 18:42:03 +02:00 |
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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 |
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dvpsi_e.f90
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Clean up many using_becp
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2023-10-24 16:36:23 +02:00 |
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dvpsi_e2.f90
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Ford-PHonon part 8
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2021-09-09 10:15:48 +02:00 |
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dvqhub_barepsi_us.f90
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Remove unnecessary initialization
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2024-05-07 21:00:48 +02:00 |
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dvqhub_barepsi_us2.f90
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New input hubbard
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2022-02-17 21:28:26 +00:00 |
|
dvqpsi_us.f90
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Fix ph_base/ tests at Gamma (still broken with kpoints)
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2024-04-23 14:28:45 +02:00 |
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dvqpsi_us_only.f90
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Spin_orbit cleanup
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2021-11-15 09:40:07 +01:00 |
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dvscf_interpolate.f90
|
Final (?) Vloc cleanup: removal of redundant code from phonon and EPW.
|
2023-10-01 12:04:30 +02:00 |
|
dvscf_q2r.f90
|
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 |
|
dwfc.f90
|
Ford-PHonon - part 29 - fixes
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2021-09-09 10:45:15 +02:00 |
|
dyndia.f90
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Ford-PHonon part 8
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2021-09-09 10:15:48 +02:00 |
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dynmat.f90
|
avoid incompatibility with (not too) old compilers
|
2022-02-24 10:23:06 +01:00 |
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dynmat0.f90
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debug option added
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2022-11-23 14:56:45 +01:00 |
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dynmat_hub_bare.f90
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Final fix of DFPT+U with band group
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2024-05-06 04:11:40 +02:00 |
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dynmat_hub_scf.f90
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Ford-PHonon - part 29 - fixes
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2021-09-09 10:45:15 +02:00 |
|
dynmat_us.f90
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Merge branch 'develop' into 'us_acc'
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2021-09-28 19:00:39 +00:00 |
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dynmatcc.f90
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Ford-PHonon - part 9
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2021-09-09 10:19:01 +02:00 |
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dynmatrix.f90
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Ford-PHonon - part 9
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2021-09-09 10:19:01 +02:00 |
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el_opt.f90
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Ford-PHonon - part 9
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2021-09-09 10:19:01 +02:00 |
|
el_ph_collect.f90
|
Ford-PHonon - part 9
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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 |
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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
|
Fix el-ph and ahc (PHonon test suite now passes)
|
2024-04-23 14:28:46 +02:00 |
|
ep_matrix_element_wannier.f90
|
Updating QE 7.2 interface for EPIq
|
2023-07-13 20:02:09 +00:00 |
|
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
|
Ford-PHonon - part 10
|
2021-09-09 10:19:01 +02:00 |
|
find_mode_sym.f90
|
Ford-PHonon - part 10
|
2021-09-09 10:19:01 +02:00 |
|
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
|
Ford-PHonon - part 29 - fixes
|
2021-09-09 10:45:15 +02:00 |
|
hdiag.f90
|
Ford-PHonon - part 11
|
2021-09-09 10:19:01 +02:00 |
|
incdrhous.f90
|
Ford-PHonon - part 11
|
2021-09-09 10:19:01 +02:00 |
|
incdrhous_nc.f90
|
Spin_orbit cleanup
|
2021-11-15 09:40:07 +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 for xml file back-compatibility
|
2024-04-05 09:00:58 +02:00 |
|
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
|
Case of xml force constants might work (EPW will not though)
|
2024-04-02 16:08:59 +02:00 |
|
obsolete.f90
|
Ford-PHonon - part 12
|
2021-09-09 10:19:01 +02:00 |
|
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
|
Fix restart file for electron-phonon calculations. Tag PARTIAL_EL_PHON,
|
2021-10-30 07:07:02 +02:00 |
|
phcom.f90
|
More cleanup of becmod related things
|
2023-10-24 16:36:23 +02:00 |
|
phescf.f90
|
Ford-PHonon - fix to part 13
|
2021-09-09 10:28:10 +02:00 |
|
phonon.f90
|
Beginning of phonon cleanup
|
2024-03-20 15:22:03 +01:00 |
|
phq_init.f90
|
Fix ph_base/ tests at Gamma (still broken with kpoints)
|
2024-04-23 14:28:45 +02:00 |
|
phq_readin.f90
|
Checking checks
|
2024-06-15 03:56:14 +02:00 |
|
phq_recover.f90
|
Ford-PHonon - part 15
|
2021-09-09 10:28:10 +02:00 |
|
phq_setup.f90
|
using_wg machinery deleted
|
2024-01-18 11:20:29 +01:00 |
|
phq_summary.f90
|
Spin_orbit cleanup
|
2021-11-15 09:40:07 +01:00 |
|
phqscf.f90
|
Ford-PHonon - part 14
|
2021-09-09 10:28:10 +02:00 |
|
polariz.f90
|
Ford-PHonon - part 16
|
2021-09-09 10:28:10 +02:00 |
|
postahc.f90
|
Implement el-ph self-energy in ph.x, add postahc.x
|
2020-05-03 13:49:39 +09:00 |
|
prepare_q.f90
|
Beginning of phonon cleanup
|
2024-03-20 15:22:03 +01:00 |
|
prepare_sym_analysis.f90
|
Ford-PHonon - part 17
|
2021-09-09 10:28:10 +02:00 |
|
print_clock_ph.f90
|
opt:[print_clock_ph,ph] cleaning clocks in PHONON
|
2023-03-07 13:54:24 +01:00 |
|
psidspsi.f90
|
Spin_orbit cleanup
|
2021-11-15 09:40:07 +01:00 |
|
psym_dmag.f90
|
Ford-PHonon - part 17
|
2021-09-09 10:28:10 +02:00 |
|
psym_dmage.f90
|
Ford-PHonon - part 17
|
2021-09-09 10:28:10 +02:00 |
|
psymdvscf.f90
|
Ford-PHonon - part 17
|
2021-09-09 10:28:10 +02:00 |
|
psyme.f90
|
Ford-PHonon - part 17
|
2021-09-09 10:28:10 +02:00 |
|
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
|
[skip-CI] Print number and degeneracy of irreps in the preliminary step
|
2023-09-01 08:14:15 +02:00 |
|
raman_mat.f90
|
Merge branch 'develop' into 'us_acc'
|
2021-09-14 10:19:51 +00:00 |
|
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
|
Cleanup of "basis" module
|
2024-04-30 15:18:45 +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
|
Ford-PHonon - part 19
|
2021-09-09 10:38:28 +02:00 |
|
set_int12_nc.f90
|
Spin_orbit cleanup
|
2021-11-15 09:40:07 +01:00 |
|
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
|
[skip-CI] Safer dimensions, better reporting of what is happening
|
2023-10-04 13:45:18 +02:00 |
|
solve_e.f90
|
Further fix of band group parallelization for DFPT+U
|
2024-05-06 04:11:35 +02:00 |
|
solve_e2.f90
|
Merge branch 'develop' into 'us_acc'
|
2021-09-14 10:19:51 +00:00 |
|
solve_e_fpol.f90
|
Merge branch 'develop' into 'us_acc'
|
2021-09-14 10:19:51 +00:00 |
|
solve_e_nscf.f90
|
Ford-PHonon - part 20
|
2021-09-09 10:45:15 +02:00 |
|
solve_linter.f90
|
Removed a few vrs_d and scf_mod_gpu leftover
|
2024-07-17 10:41:11 +02:00 |
|
stop_ph.f90
|
Low I/O in phonon
|
2021-11-04 11:22:17 -07:00 |
|
summarize.f90
|
Better printout
|
2024-02-20 19:32:20 +01:00 |
|
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_def.f90
|
Ford-PHonon - alignment fixes
|
2021-09-09 11:25:57 +02:00 |
|
sym_dmag.f90
|
Ford-PHonon - part 20
|
2021-09-09 10:45:15 +02:00 |
|
sym_dmage.f90
|
Ford-PHonon - part 20
|
2021-09-09 10:45:15 +02:00 |
|
sym_dns.f90
|
DFT+Hubbard noncollinear (cleanup)
|
2023-11-29 09:55:22 +00:00 |
|
sym_dns_wrapper.f90
|
Ford-PHonon - part 22
|
2021-09-09 10:45:15 +02:00 |
|
symdvscf.f90
|
Ford-PHonon - part 23
|
2021-09-09 10:45:15 +02:00 |
|
symdyn_munu.f90
|
Ford-PHonon - part 23
|
2021-09-09 10:45:15 +02:00 |
|
symdynph_gq.f90
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Ford-PHonon - part 23
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2021-09-09 10:45:15 +02:00 |
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syme.f90
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Ford-PHonon - part 23
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2021-09-09 10:45:15 +02:00 |
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syme2.f90
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Ford-PHonon - part 23
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2021-09-09 10:45:15 +02:00 |
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syme_dns.f90
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DFT+Hubbard noncollinear (cleanup)
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2023-11-29 09:55:22 +00:00 |
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symm.f90
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Ford-PHonon - part 22
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2021-09-09 10:45:15 +02:00 |
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symmorphic_or_nzb.f90
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Ford-PHonon - part 22
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2021-09-09 10:45:15 +02:00 |
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tra_write_matrix.f90
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Ford-PHonon - part 22
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2021-09-09 10:45:15 +02:00 |
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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 |
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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 |
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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 |
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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 |
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trntnsc.f90
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Ford-PHonon - part 21
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2021-09-09 10:45:15 +02:00 |
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write_eigenvectors.f90
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Ford-PHonon - part 21
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2021-09-09 10:45:15 +02:00 |
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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 |
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write_hub.f90
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Ford-PHonon - part 21
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2021-09-09 10:45:15 +02:00 |
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write_matrix.f90
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Ford-PHonon - part 21
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2021-09-09 10:45:15 +02:00 |
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write_modes.f90
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Ford-PHonon - part 21
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2021-09-09 10:45:15 +02:00 |
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write_qplot_data.f90
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Ford-PHonon - part 21
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2021-09-09 10:45:15 +02:00 |
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write_ramtns.f90
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Ford-PHonon - part 21
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2021-09-09 10:45:15 +02:00 |
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write_rec.f90
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fix:[recover,ph] write also status_ph with reduce_io = true
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2023-03-07 13:54:24 +01:00 |
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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 |
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zstar_eu.f90
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Inverted indices in a recent commit
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2024-05-14 08:15:41 +02:00 |
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zstar_eu_us.f90
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Final fix of DFPT+U with band group
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2024-05-06 04:11:40 +02:00 |
a0e4e32dee