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176 Commits

Author SHA1 Message Date
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 c2bd03fefb Fix HP test-suite 2024-04-23 14:28:46 +02:00
Janusz Andrzejewski 4fd099634f HP: ZGEMM implementation without conjugation of proj1 and proj2 matrices 2024-04-18 13:50:33 +02:00
fabrizio22 0d87b7f478 update qe version numbers to 7.3.1 2024-02-14 12:16:30 +01:00
Luca 3276bf8e62 Fix out-of-bound errors in HP 2024-01-05 06:30:09 +01:00
Pietro Delugas 6c4c7e20ba chore: update processed documentation 2023-12-15 10:44:40 +01:00
Luca c09933589c bugfix hp_symdnsq, and polished examples 2023-12-06 14:24:26 +01:00
Iurii Timrov ec2b117bc3 DFT+Hubbard noncollinear (cleanup) 2023-11-29 09:55:22 +00:00
Luca 38a9d73f3d added tests and bugfix GPU 2023-11-23 19:19:51 +01:00
Luca 5429cb371f bugfix compilation 2023-11-07 15:29:30 +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 2f157507b6 Clean up many using_becp 2023-10-24 16:36:23 +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
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 e30124f85d finite-difference implementation for +U+V 2023-04-20 14:46:10 +02:00
Paolo Giannozzi c72659df2e [skip-CI] Removed file upftest.f90 erroneously added, moved two small functions 
from Modules/io_files.f90 to a more logical place, upflib/upf_utils.f90
 2023-04-12 18:04:13 +02:00
Luca d1edc8541c Calculation of V with SOC 2023-03-31 11:08:15 +02:00
Iurii Timrov bf3404dd25 PH and HP were not working as expected when hubbard_occ 
is specified in the input
 2023-03-27 12:35:49 +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
Tone Kokalj 662d22eee4 version number updated to 7.2 in documentation file 2023-03-18 21:18:37 +01:00
Tone Kokalj 6c2f278214 Documentation INPUT_*.* files updated to version 7.2 2023-03-18 21:16:43 +01:00
Iurii Timrov c4276d0e32 Miscellaneous 2023-03-05 17:41:55 +00:00
Iurii Timrov 2ec3ccfc60 Add a new keyword for the HP code 2023-01-27 14:22:33 +00:00
Iurii Timrov af1bc1d1ed Print the Hubbard manifold in the HP output 2022-11-29 21:18:06 +00:00
Iurii Timrov de6805772a Remove the upper limit for nmix (HP) in analogy to nmix_ph in the PHonon code. 
High values of nmix allow to speed up the calculation at the
cost of the higher RAM (Jae-Mo Lihm).
 2022-11-22 12:07:30 +01:00
Paolo Giannozzi 6148f5e5c5 Obscure line present in all examples replaced with a much simpler one. 
See https://stackoverflow.com/questions/50148175/what-does-cd-echo-0-sed-s-1-do-in-bash-script

Note: some trailing blanks have been removed as well by the script I used.
Use "git diff -b" to see only the true changes.
 2022-09-03 11:53:33 +02:00
Luca a6aa307274 Fixed bugs concerning symmetrizations 2022-08-21 10:02:06 +02:00
Luca 91d692cc8f Addition of hp_psym_dmag.f90 and hp_sym_dmag.f90 2022-08-21 10:02:06 +02:00
Luca ab381a19db Full implementation of DFT+U+SOC 2022-08-21 10:02:04 +02:00
Luca e204b674ef loaded PW implementation 2022-08-21 09:58:49 +02:00
Iurii Timrov a00094092c Bugfix in the HP code 2022-07-31 07:07:52 +00:00
Oscar Baseggio a9dbf93d92 initialize hp to run with gpu 2022-07-18 12:12:34 +02:00
Iurii Timrov 1bb4b3f412 Bugfix for reading J0 in DFT+U+J0 and addition of a test in the test-suite 2022-07-13 15:27:00 +02:00
Iurii Timrov f82eb561f4 Minor changes 2022-07-01 12:27:38 +02:00
Ivan Carnimeo 5f1a64fb4c fix hp 2022-06-25 08:56:02 +02:00
Pietro Delugas 3daa23fb43 Merge remote-tracking branch mr_rism' into develop 2022-05-31 16:31:45 +02:00
Iurii Timrov 5364f14c26 Passing Hubbard-related quantities to the XML schema 2022-05-27 16:59:22 +00:00
Pietro Delugas 5c1e65933e Merge remote-tracking branch 'official_qe/develop' into rism-devel 2022-05-25 16:03:00 +02:00
Luca 99739d6abb Fixed bugs concerning symmetrizations 2022-04-25 17:19:38 +02:00
Luca 321b6f29cd Addition of hp_psym_dmag.f90 and hp_sym_dmag.f90 2022-04-05 13:39:44 +02:00
Luca 6c3d61debc Full implementation of DFT+U+SOC 2022-04-05 10:53:19 +02:00
Iurii Timrov 96d954f6f4 Added a new option in the HP code (find_atpert = 4) to perturb all Hubbard atoms 2022-03-16 09:28:49 +00:00
Luca 0c14430b93 loaded PW implementation 2022-02-18 23:34:37 +01:00
Iurii Timrov 39a77cecc0 New input hubbard 2022-02-17 21:28:26 +00:00
Satomichi Nishihara 0d7d749371 merge RISM-code 2021-12-29 16:07:10 +09:00