| .. |
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Makefile
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Multipoles
|
2025-01-17 21:39:05 +00:00 |
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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
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2021-11-15 09:40:07 +01:00 |
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add_for_charges.f90
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Spin_orbit cleanup
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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'
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2021-09-14 10:19:51 +00:00 |
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add_zstar_ue_us.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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addcore.f90
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NLCC+NCPP+GPU problem hopefully fixed.
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2024-09-11 16:38:10 +02:00 |
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addnlcc_zstar_eu_us.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 |
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addusddens.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 |
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addusddens_cond.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 |
|
addusddense.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 |
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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
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Merge remote-tracking branch 'upstream/develop' into lr_dfpt_kernel
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2024-11-09 00:59:37 +01:00 |
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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
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2021-11-06 23:14:57 +01:00 |
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allocate_phq.f90
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updated Cmakelist files and corrected a minor bug
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2024-10-15 16:36:25 +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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Multipoles
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2025-01-17 21:39:05 +00:00 |
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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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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 |
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check_initial_status.f90
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Merge remote-tracking branch 'upstream/develop' into lr_dfpt_kernel
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2024-11-09 00:59:37 +01:00 |
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check_restart_recover.f90
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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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remove zdotc with calls to zgemm, zgemv or dot_product
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2025-02-18 20:08:05 +01:00 |
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clean_pw_ph.f90
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LR: Move module variables from phcom to lrcom
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2024-10-19 18:35:50 +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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LR: Move module variables from phcom to lrcom
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2024-10-19 18:35:50 +02:00 |
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compute_alphasum_cond.f90
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Modularize twochem DFPT
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2024-10-19 20:03:34 +02:00 |
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compute_becalp.f90
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LR: Move module variables from phcom to lrcom
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2024-10-19 18:35:50 +02:00 |
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compute_becsum_ph.f90
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LR: Move module variables from phcom to lrcom
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2024-10-19 18:35:50 +02:00 |
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compute_becsum_ph_cond.f90
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Modularize twochem DFPT
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2024-10-19 20:03:34 +02:00 |
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compute_drhous.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 |
|
compute_drhous_nc.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 |
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compute_dvloc.f90
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Fixing the GPU buildbot
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2025-01-28 22:09:32 +01:00 |
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compute_nldyn.f90
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LR: Move module variables from phcom to lrcom
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2024-10-19 18:35:50 +02:00 |
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compute_weight.f90
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LR: Move module variables from phcom to lrcom
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2024-10-19 18:35:50 +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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remove zdotc with calls to zgemm, zgemv or dot_product
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2025-02-18 20:08:05 +01:00 |
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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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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
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2024-10-15 16:35:01 +02:00 |
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delta_sphi.f90
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remove zdotc with calls to zgemm, zgemv or dot_product
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2025-02-18 20:08:05 +01:00 |
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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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dfpt_kernels.f90
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Multipoles
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2025-01-17 21:39:05 +00:00 |
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dhdrhopsi.f90
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remove zdotc with calls to zgemm, zgemv or dot_product
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2025-02-18 20:08:05 +01:00 |
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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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remove zdotc with calls to zgemm, zgemv or dot_product
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2025-02-18 20:08:05 +01:00 |
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dnsq_bare.f90
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remove zdotc with calls to zgemm, zgemv or dot_product
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2025-02-18 20:08:05 +01:00 |
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dnsq_orth.f90
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remove zdotc with calls to zgemm, zgemv or dot_product
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2025-02-18 20:08:05 +01:00 |
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dnsq_orth_set_irr.f90
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Copy dnsorth to lr_dnsorth, use it in dnsq_scf. For efield, lr_has_dnsorth is set to false.
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2024-10-19 18:38:24 +02:00 |
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dnsq_scf.f90
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remove zdotc with calls to zgemm, zgemv or dot_product
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2025-02-18 20:08:05 +01:00 |
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do_phonon.f90
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PHONON minimal porting
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2025-04-08 18:01:08 +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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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 |
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drhodv.f90
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PHONON minimal porting
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2025-04-08 18:01:08 +02:00 |
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drhodvloc.f90
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Change size of soft drho from dfftp to dffts. Unify names to drhos, drhop, dvscfs, dvscfp
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2024-11-12 23:39:21 +01:00 |
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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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remove zdotc with calls to zgemm, zgemv or dot_product
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2025-02-18 20:08:05 +01:00 |
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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 |
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dvanqq.f90
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LR: Move module variables from phcom to lrcom
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2024-10-19 18:35:50 +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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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 |
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dvqhub_barepsi_us.f90
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remove zdotc with calls to zgemm, zgemv or dot_product
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2025-02-18 20:08:05 +01:00 |
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dvqhub_barepsi_us2.f90
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remove zdotc with calls to zgemm, zgemv or dot_product
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2025-02-18 20:08:05 +01:00 |
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dvqpsi_us.f90
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Fixing the GPU buildbot
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2025-01-28 22:09:32 +01:00 |
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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
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Merge remote-tracking branch 'upstream/develop' into lr_dfpt_kernel
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2024-11-09 00:59:37 +01:00 |
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dvscf_q2r.f90
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AHC: Write quadrupole to wpot_dir, use quadrupoles depending on wpot_dir not run folder
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2024-11-01 15:01:44 +01:00 |
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dwfc.f90
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Ford-PHonon - part 29 - fixes
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2021-09-09 10:45:15 +02:00 |
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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
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avoid incompatibility with (not too) old compilers
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2022-02-24 10:23:06 +01:00 |
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dynmat0.f90
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LR: Move module variables from phcom to lrcom
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2024-10-19 18:35:50 +02:00 |
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dynmat_hub_bare.f90
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remove zdotc with calls to zgemm, zgemv or dot_product
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2025-02-18 20:08:05 +01:00 |
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dynmat_hub_scf.f90
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remove zdotc with calls to zgemm, zgemv or dot_product
|
2025-02-18 20:08:05 +01:00 |
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dynmat_nlcc.f90
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Multipoles
|
2025-01-17 21:39:05 +00:00 |
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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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LR: Move module variables from phcom to lrcom
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2024-10-19 18:35:50 +02:00 |
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el_opt.f90
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remove zdotc with calls to zgemm, zgemv or dot_product
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2025-02-18 20:08:05 +01:00 |
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el_ph_collect.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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elph.f90
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logical and subroutine cannot have same name ...
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2023-06-28 12:32:43 +02:00 |
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elph_scdft_mod.f90
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Ford-PHonon - part 10
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2021-09-09 10:19:01 +02:00 |
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elph_tetra_mod.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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elphon.f90
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remove zdotc with calls to zgemm, zgemv or dot_product
|
2025-02-18 20:08:05 +01:00 |
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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 |
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epa.f90
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Ford-PHonon - part 10
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2021-09-09 10:19:01 +02:00 |
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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 |
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find_irrep.f90
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LR: Move module variables from phcom to lrcom
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2024-10-19 18:35:50 +02:00 |
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find_mode_sym.f90
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remove zdotc with calls to zgemm, zgemv or dot_product
|
2025-02-18 20:08:05 +01:00 |
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fqha.f90
|
Ford-PHonon - part 11
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2021-09-09 10:19:01 +02:00 |
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generate_dynamical_matrix_c.f90
|
Ford-PHonon - part 11
|
2021-09-09 10:19:01 +02:00 |
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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
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2021-09-09 10:19:01 +02:00 |
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incdrhous.f90
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Further renaming drhos and drhop
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2024-11-13 01:53:34 +01:00 |
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incdrhous_nc.f90
|
Further renaming drhos and drhop
|
2024-11-13 01:53:34 +01:00 |
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init_representations.f90
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Final (?) Vloc cleanup: removal of redundant code from phonon and EPW.
|
2023-10-01 12:04:30 +02:00 |
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initialize_ph.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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io_dyn_mat.f90
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fix Root Tag when read dyn or fc files in xml format
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2024-09-07 23:40:50 -04:00 |
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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 |
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io_pattern.f90
|
Ford-PHonon - part 22
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2021-09-09 10:45:15 +02:00 |
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lambda.f90
|
Fixed omegalog array overflow if nsig > 20
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2023-11-01 11:55:15 +00:00 |
|
matdyn.f90
|
Fix issue #731
|
2024-10-28 09:52:02 +01:00 |
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obsolete.f90
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remove zdotc with calls to zgemm, zgemv or dot_product
|
2025-02-18 20:08:05 +01:00 |
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openfilq.f90
|
Updating QE 7.2 interface for EPIq
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2023-07-13 20:02:09 +00:00 |
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pcgreen.f90
|
Ford-PHonon - fix to part 13
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2021-09-09 10:28:10 +02:00 |
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ph_restart.f90
|
LR: Move module variables from phcom to lrcom
|
2024-10-19 18:35:50 +02:00 |
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ph_set_upert.f90
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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
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2024-10-19 18:44:36 +02:00 |
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phonon.f90
|
PHONON minimal porting
|
2025-04-08 18:01:08 +02:00 |
|
phq_init.f90
|
PHONON minimal porting
|
2025-04-08 18:01:08 +02:00 |
|
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 |
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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 |
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solve_linter.f90
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Multipoles
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2025-01-17 21:39:05 +00:00 |
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stop_ph.f90
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Low I/O in phonon
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2021-11-04 11:22:17 -07:00 |
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summarize.f90
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LR: Move module variables from phcom to lrcom
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2024-10-19 18:35:50 +02:00 |
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swfc.f90
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Ford-PHonon - part 20
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2021-09-09 10:45:15 +02:00 |
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sym_and_write_zue.f90
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Ford-PHonon - part 20
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2021-09-09 10:45:15 +02:00 |
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sym_dns.f90
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Merge DFPT Hubbard symmetrization routines sym_dns and syme_dns
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2024-10-19 18:37:25 +02:00 |
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sym_dns_wrapper.f90
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Merge DFPT Hubbard symmetrization routines sym_dns and syme_dns
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2024-10-19 18:37:25 +02:00 |
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symdyn_munu.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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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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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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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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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 |
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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 |
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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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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 |
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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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Call dvqhub_barepsi_us inside dvqpsi_us
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2024-10-19 18:38:45 +02:00 |
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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 |
0a90a72741