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39 Commits

Author SHA1 Message Date
Jae-Mo Lihm 6212c6c876 Remove add_nlcc argument from dv_of_drho. Determined by presence of optional drhoc argument 2024-08-21 15:23:15 +02:00
Nicola Colonna fe598f4926 Small BugFix in KCW (non collinear calculations) 2024-08-16 08:46:37 +00:00
Ivan Carnimeo 2ea7a401f0 Small fix 2024-08-13 16:50:23 +02:00
Antimo Marrazzo 76f93d5f51 Non-collinear Koopmans-Wannier functionals (KCW) 2024-08-13 09:06:28 +00:00
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
Jae-Mo Lihm 103fecd561 Remove remaining make.depend from git. 2024-04-10 20:35:25 +00:00
Paolo Giannozzi 22f9248291 Very unused variables removed 2024-03-15 16:24:53 +01:00
Tone Kokalj 81872273b0 - correcting a wrong link in INPUT_kcw.def 2024-02-28 08:12:27 +01:00
fabrizio22 0d87b7f478 update qe version numbers to 7.3.1 2024-02-14 12:16:30 +01:00
Pietro Delugas 6c4c7e20ba chore: update processed documentation 2023-12-15 10:44:40 +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
Nicola Colonna d4c71bbc23 KCW update 2023-03-14 14:12:26 +00:00
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
Paolo Giannozzi 59457816a7 More dom cleanup, plus small changes 2022-08-22 15:15:51 +02:00
Ivan Carnimeo 814629f669 check for KCW with GPU 2022-06-26 16:17:09 +02:00
Pietro Delugas 8f7ff96e9f remove temporary debug printout 2022-06-03 18:48:35 +02:00
Nicola Colonna 7bdf5f8774 Update KCW run_example. "ham" calculation doesn ot support pool parallelization yet. 2022-06-03 16:44:25 +02:00
Nicola Colonna 0c4ee2c02a Update KCW Cmake dependencies. Apparenlty the way qq/pp is compalied has changed... 2022-06-03 16:41:02 +02:00
Nicola Colonna 98c978e49e Fixing KCW io when using HDF5. The new hdf5 implementation is used now. 2022-06-03 15:15:11 +02:00
ncolonna 5f4a223f0d Update kcw package description 2022-06-03 08:44:38 +02:00
ncolonna a33d17fe00 Bug fix: missing allocation. Shows up only when nonstandard optimization in 
the compilation are used, i.e. -nostandard-realloc-lhs, or when -check all is used.
 2022-06-03 08:35:01 +02:00
Paolo Giannozzi a903086bef [skip-CI] Small documentation updates 2022-04-27 22:38:04 +02:00
Ye Luo 4351287468 [CMake] Add w90 customized target and also restore wannier90.x exectuable name. 2022-04-23 11:29:43 -05:00
Ye Luo 3b0732c0f8 Fix KCW breakage in CUDA builds. 2022-04-23 10:00:40 -05:00
Colonna Nicola 8e35570c23 Align KCW/PP Make and Cmake 2022-04-22 08:51:49 +02:00
Ye Luo eb071a0410 [CMake] move KCW internal things around and format with cmake-format-0.6.13. 2022-04-22 00:17:22 -05:00
ncolonna ed2ba6bc45 CMake for KCW/PP 2022-04-21 21:56:55 +02:00
ncolonna dffcad84cb Update CMake files for KCW. PP not working properly yet. 
Added dependency on wannier90 (need to check the executable name)
 2022-04-21 17:30:09 +02:00
ncolonna cb39c774ed Remove useless comment line in KCW/CMakeLists 2022-04-21 10:39:38 +02:00
Colonna Nicola 52845be3be Update KCW Makefile. 2022-04-20 12:43:33 +02:00
Colonna Nicola 140fc63d0f Update Makefiles for KCW. Set-up proper dependencies for KCW/PP 2022-04-20 12:06:07 +02:00
Colonna Nicola 30a1739ad4 Fix gfortran compilation errors 2022-04-13 12:46:19 +02:00
ncolonna 6dfce646c4 Update KCW DOC files 2022-04-11 10:19:54 +02:00
ncolonna 0d14419986 chmod run KCW example 2022-04-07 16:00:29 +02:00
ncolonna d6d7b80711 Remove old KCW examples 2022-04-07 15:57:07 +02:00
ncolonna ecb1f9c0f4 Remove psudo dir from KCW/examples 2022-04-07 15:42:50 +02:00
Riccardo De Gennaro 3891374ee9 Cleaning up PP 2022-03-16 17:44:20 +00:00
Nicola Colonna a36063d2a2 Align KCW and PP to the latest QE version 2022-03-04 15:06:39 +00:00