Commits · 391f2e778a377377db3396c2af9bd95d8c1e2812 · kkr / jukkr

Jul 04, 2022
- Remove old qdos files for qdos test with new Chebychev solver · 391f2e77
  Philipp Rüssmann authored 2 years ago
  
  391f2e77
- Update files for FERMIOUT test to new Chebychev solver · 8d290d38
  Philipp Rüssmann authored 2 years ago
  
  8d290d38
- Update qdos test files to match results with improved Chebychev solver · 34655bee
  Philipp Rüssmann authored 2 years ago
  
  34655bee
- Minor cleanup · fd782414
  Philipp Rüssmann authored 2 years ago
  
  fd782414
- Fix merge of new version of radial solver · 3dd019e2
  Philipp Rüssmann authored 2 years ago
  
  3dd019e2
Jun 30, 2022
- Merge kkrnano-constaint-bfields in, first version that compiles · 70a77d11
  Philipp Rüssmann authored 2 years ago
  
  but not working properly yet
  70a77d11
Jun 21, 2022

Reshape symunitary list when soc symmetries are used · 23341443

Otherwise some symmetries are falsely flagges as anti-unitary
which leads to wrong results (symmetry matrices dsymll are
treated differently for unitary and anti-unitary transformations).

23341443

Jun 07, 2022
- Fix MPI communication for lm resolved qdos · 489c4a9e
  Philipp Rüssmann authored 2 years ago
  
  489c4a9e
Apr 26, 2022
- Fix BdG test evaluation · 406290c6
  Philipp Ruessmann authored 2 years ago
  
  406290c6
- Add change to some forgotten files · c2780028
  Philipp Ruessmann authored 2 years ago
  
  c2780028
- Undo only lists for `use mpi` statements (intel compiler does not like it) · eb8fa6a1
  Philipp Ruessmann authored 2 years ago
  
  eb8fa6a1
- Make compilation work on Debian10 with gfortran and openMPI · 09d9168e
  Philipp Ruessmann authored 2 years ago
  
  $ mpif90 --version GNU Fortran (Debian 10.2.1-6) 10.2.1 20210110 $ ompi_info | head -n4 Package: Debian OpenMPI Open MPI: 4.1.0 Open MPI repo revision: v4.1.0 Open MPI release date: Dec 18, 2020
  09d9168e
Mar 22, 2022
- Add forgotten files to git repo · 4a6c626d
  Philipp Rüssmann authored 3 years ago
  
  4a6c626d
- Activate SOC symmetries and fix symmetries for BdG · 91302b91
  Philipp Rüssmann authored 3 years ago
  
  91302b91
Mar 11, 2022
- Fix CPA+BdG matrix dimensions · ce3903af
  Philipp Rüssmann authored 3 years ago
  
  ce3903af
Mar 04, 2022
- First version with Jij's in BdG mode (collinear only) · 4157daa7
  Philipp Rüssmann authored 3 years ago
  
  4157daa7
Feb 08, 2022
- correct name for non-spherical anomalous density matrix · 031cbe4d
  Philipp Rüssmann authored 3 years ago
  
  031cbe4d
- Add write_all_denlm option to write out all den_lm_ir files · 4a9ab8e9
  Philipp Rüssmann authored 3 years ago
  
  4a9ab8e9
- write den_lm_ns files for all atoms and minor improvements · bac2491c
  Philipp Rüssmann authored 3 years ago
  
  bac2491c
Jan 25, 2022
- First version of density writeout for denvis tool · a6e77b88
  Philipp Rüssmann authored 3 years ago
  
  a6e77b88
Dec 10, 2021
- Compute non-spherical anomalous density matrix · 40c64926
  Philipp Rüssmann authored 3 years ago
  
  40c64926
Nov 05, 2021
- MPI bugfix for Lloyd + more ranks than energy points · f51c9784
  Philipp Rüssmann authored 3 years ago
  
  f51c9784
Oct 19, 2021
- Minor changes to make compilation more stable · 23d18899
  Philipp Rüssmann authored 3 years ago
  
  23d18899
- Fix BdG tests · ec885649
  Philipp Rüssmann authored 3 years ago
  
  ec885649
- Fix library dependencies · 4a790dda
  Philipp Rüssmann authored 3 years ago
  
  4a790dda
- Fix dependencies for compilation of lib_bands · 46005256
  Philipp Rüssmann authored 3 years ago
  
  46005256
Oct 18, 2021
- Fix unintentional factor of 1/nspin if used without BdG · 6e016549
  Philipp Rüssmann authored 3 years ago
  
  6e016549
Aug 04, 2021

First version that runs bandstructure module from KKRhost · 55f62b89
Philipp Rüssmann authored 3 years ago

55f62b89

Change bands.x interface with KKRhost · b27155c7

Philipp Rüssmann authored 3 years ago

- add external libraries 'symlib' and 'sorting' from github
- write inputFS template from KKRhost
- add write_Pkkr_bands input for new bands.x interface
- add functionality to use bands module inside KKRhost with refinement (work in process)
- prepare calc_bands_pkkr input (work in progress)

b27155c7

Jul 21, 2021
- Some cleanup · 1dc6fb60
  Philipp Rüssmann authored 3 years ago
  
  1dc6fb60
Jul 12, 2021
- Minor changes · f8ccf3ce
  Philipp Rüssmann authored 3 years ago
  
  f8ccf3ce
May 05, 2021
- Merge branch 'PartialNorm' into 'BdG' · 160d606a
  Philipp Rüssmann authored 3 years ago
  
  Partial norm See merge request kkr/jukkr!6
  160d606a
- Comment out test writeout of coupling matrix size · 896c8477
  Philipp Rüssmann authored 3 years ago
  
  896c8477
- Merge branch 'KKRIMP-BdG' into PartialNorm · 3063cf51
  Philipp Rüssmann authored 3 years ago
  
  3063cf51
- Move partnorm to new module and make sure only the master rank executes it · 4b203dbe
  Philipp Rüssmann authored 3 years ago
  
  4b203dbe
- Merge branch 'KKRIMP-BdG' into PartialNorm · 5a5576a9
  Philipp Rüssmann authored 3 years ago
  
  5a5576a9
- Merge branch 'fix_tests_BdG' into 'KKRIMP-BdG' · 213617d2
  David Antognini Silva authored 3 years ago
  
  Update tests and activate CI tests for KKRimp See merge request kkr/jukkr!7
  213617d2
- Remove unneeded linking to kkrflex.exe · 8db3b237
  Philipp Rüssmann authored 3 years ago
  
  8db3b237
- Add forgotten Jij_hybrid_test files · c1ea6fa5
  Philipp Rüssmann authored 3 years ago
  
  c1ea6fa5
- Add Jij_hybrid test execution for KKRimp · b6511721
  Philipp Rüssmann authored 3 years ago
  
  b6511721