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421 Commits

Author SHA1 Message Date
giannozz 9c870f6dcf Merge branch 'develop' into 'dfpt_bands_fix' 
# Conflicts:
#   LR_Modules/lr_orthoUwfc.f90
 2024-05-13 17:27:14 +00:00
giannozz 00dcf20c87 Merge branch 'atomic_wfc_mod' into 'develop' 
More atomic-wavefunction cleanup

See merge request QEF/q-e!2358
 2024-05-13 17:24:57 +00:00
giannozz 68723b8f31 Merge branch 'qe_dav' into 'develop' 
fix turbo_davidson

See merge request QEF/q-e!2355
 2024-05-11 20:24:16 +00:00
Jae-Mo Lihm 188e5a47ac Compute becp only if okvan is true in LR_Modules/ch_psi_all.f90 2024-05-10 17:25:23 +02:00
Oscar Baseggio 220419217a fix turbo_davidson 2024-05-10 15:09:35 +02:00
Paolo Giannozzi b68719470c Phonon with DFT+U fixed 2024-05-07 23:05:09 +02:00
giannozz de3035747f Merge branch 'LR_Modules-ZGEMM' into 'develop' 
adddvhubscf: ZGEMM implementation

See merge request QEF/q-e!2335
 2024-05-07 11:03:11 +00:00
Jae-Mo Lihm 0cf41b6a59 Fix band group in DFPT+U 
- intra_bgrp_comm should be used instead of intra_pool_comm
- use_bgrp_in_hpsi needs to be set to false in lr_orthoUwfc (see PW/orthoUwfc)
 2024-05-06 04:11:31 +02:00
Paolo Giannozzi 6f5ef00240 Cleanup of "basis" module 
- There are two files called atomic_wfc_mod but no module with such name
- The closest thing to atomic_wfc_mod is the mysteriously called "basis" module
- It also contains variables used to start self-consistency that have little in common with those for atomic wavefunctions
- These have been moved to a different module, temporarily called "starting_scf" (better ideas welcome)
 2024-04-30 15:18:45 +02:00
Ivan Carnimeo 88453eb1a3 clean up 2024-04-23 14:28:46 +02:00
Ivan Carnimeo 7426538d9c Fix all ph_base/ tests (kpoints case fixed) 2024-04-23 14:28:46 +02:00
Ivan Carnimeo ecf7e0c845 Fix ph_base/ tests at Gamma (still broken with kpoints) 2024-04-23 14:28:45 +02:00
Ivan Carnimeo 206fd97447 Fix all tddfpt tests 2024-04-23 14:24:59 +02:00
Janusz Andrzejewski 80da2206d4 adddvhubscf: ZGEMM implementation 2024-04-18 18:40:29 +02:00
Paolo Giannozzi ff0cf18744 Some more tweakings to atomic wavefunctions 
Now the interpolation table follows the same login as all other cases
(beta, Q functions, atomic charge): allocated and initialized the first time,
re-allocated and re-initialized when called again with a larger maximum q.
Should make variable-cell calculations safe without the infamous "cell_factor".
 2024-04-18 12:55:01 +02:00
Oscar Baseggio 90c986158f remove some present 2024-03-22 11:12:26 +01:00
Oscar Baseggio 26e21538a3 insert present data to reduce communications 2024-03-22 11:12:26 +01:00
Oscar Baseggio a1a239c636 port lr_dot.f90 2024-03-22 11:12:26 +01:00
Oscar Baseggio f9055610d6 port all lr_apply_liouvillian.f90 2024-03-22 11:12:26 +01:00
Paolo Giannozzi cd3b073903 Second round of "using_et*" removal 2024-02-11 10:36:44 +01:00
Paolo Giannozzi da4659f056 Remove unused DEVICE variables igk_k_d and ngk_d 2024-01-13 14:39:08 +01:00
Paolo Giannozzi d23d72b768 [skip-CI] Removal of unused variables 2023-12-16 11:16:00 +01:00
Iurii Timrov ec2b117bc3 DFT+Hubbard noncollinear (cleanup) 2023-11-29 09:55:22 +00:00
Luca 70680e628c fixed CMakelists.txt 2023-11-14 20:40:09 +01:00
Luca 166577a1e3 Merge remote-tracking branch 'upstream/develop' into spawoc 2023-11-04 15:24:26 +01:00
Luca 7220ed3b04 Merge branch 'develop' into spawoc 2023-11-03 17:51:38 +01:00
Ivan Carnimeo 672aefe53f BUGFIX: fix HP metal tests 
- hp_metal_us_magn/
	- hp_metal_paw_magn/
	- hp_metal_paw_magn_intersiteV/
 2023-10-24 16:36:24 +02:00
Ivan Carnimeo 2324132e6b BUGFIX: Fix HP bug (hp_insulator_us/) after change in calbec 2023-10-24 16:36:23 +02:00
Ivan Carnimeo f59d86efbf Update cabec related things in ph, tddfpt, hp 2023-10-24 16:36:23 +02:00
Ivan Carnimeo 7b7571f113 Fix PHonon on CPU (after calbec refactoring) 2023-10-24 16:36:23 +02:00
Ivan Carnimeo 48bbf87eea Some cleanup 2023-10-24 16:36:23 +02:00
Ivan Carnimeo 96f255f4cd Remove becp1_d 2023-10-24 16:36:23 +02:00
Ivan Carnimeo 2ab7ae61f8 Remove alphapt_d 2023-10-24 16:36:23 +02:00
Ivan Carnimeo dc11c7bd8e Remove becpt_d 2023-10-24 16:36:23 +02:00
Ivan Carnimeo 35ee3f651b More consistent names for becmod routines 2023-10-24 16:36:23 +02:00
Ivan Carnimeo 8ce0bb9521 Use calbec and s_psi_acc in LR_Modules/localdos 2023-10-24 16:36:23 +02:00
Ivan Carnimeo 5801ca3aa6 Use calbec and s_psi_acc in LR_Modules/ch_psi_all_complex 2023-10-24 16:36:23 +02:00
Ivan Carnimeo b37a2fe136 Use calbec and s_psi_acc in LR_Modules/ch_psi_all 2023-10-24 16:36:23 +02:00
Ivan Carnimeo a3d9c2fb9c Use calbec and s_psi_acc in LR_Modules/orthogonalize 2023-10-24 16:36:23 +02:00
Luca d8945044d5 in sinc with QE 7.2 2023-09-22 18:16:41 +02:00
Luca 883a17d5f0 Merge remote-tracking branch 'upstream/develop' into develop 2023-09-22 12:31:45 +02:00
Luca 3421327590 DFT+U+V with PAW + bugfix for nonmagnetic case 2023-07-07 16:26:52 +02:00
Luca 6a3b72ecd4 Independent compilation of V 2023-06-07 10:17:18 +02:00
Luca e30124f85d finite-difference implementation for +U+V 2023-04-20 14:46:10 +02:00
Ivan Carnimeo 0c7fc2b5a3 ortho_swfc_gpu merged with ortho_swfc 2023-04-03 11:58:43 +02:00
Luca f0c8693316 Syncronized with QE7.2 2023-03-24 13:46:55 +01:00
Luca 2a3c45bda2 Merge branch 'develop' of https://gitlab.com/QEF/q-e into develop 2023-03-22 11:25:58 +01:00
Laura Bellentani 61f041e854 Merge branch 'lr_acc' of https://gitlab.com/Baseggio/q-e into oscar_lr_acc 2023-03-16 15:10:17 +01:00
Oscar Baseggio 8744c4e716 solve issue #560 for hp.x 2023-03-16 14:57:25 +01:00
Laura Bellentani 3981899cd8 fix: add missing becp_d deallocation in localdos 2023-03-16 10:19:51 +01:00