Commits · main · Cristian Le / octopus · GitLab

Nov 08, 2022
- Merge branch 'cube_to_mesh_local' into 'main' · 63c072a7
  Nicolas Tancogne-Dejean authored Nov 08, 2022
  63c072a7
- Make error message more precise · 9015a868
  Sebastian Ohlmann authored Nov 08, 2022
  
  9015a868
Nov 07, 2022
- Merge branch 'relax_evolution_eigen_tol' into 'main' · 08ff3f24
  Martin Lueders authored Nov 07, 2022
  08ff3f24
- Merge branch 'fix_phase_subspace_diag' into 'main' · 504b468c
  Martin Lueders authored Nov 07, 2022
  504b468c
Nov 04, 2022
- Minor changes to the evolution eigensolver. · 7aa05992
  Nicolas Tancogne-Dejean authored Nov 04, 2022
  
  7aa05992
- Further update of the tolerances. · 07390bb4
  Nicolas Tancogne-Dejean authored Nov 04, 2022
  
  07390bb4
- Update reference values. · 0342b6c9
  Nicolas Tancogne-Dejean authored Nov 04, 2022
  
  0342b6c9
Nov 03, 2022
- Fixing the phase of the eigenvectors of the Hamiltonian subspace. · bfe4ffff
  Nicolas Tancogne-Dejean authored Jan 11, 2022
  
  bfe4ffff
- Merge branch 'fix_tolerance_spinors' into 'main' · 837fa767
  Martin Lueders authored Nov 03, 2022
  837fa767
- The tolerance should not be added all the time. Using the proper SAFE_TOL macro instead. · 471a7e6c
  Nicolas Tancogne-Dejean authored Oct 07, 2022 and Nicolas Tancogne-Dejean committed Nov 03, 2022
  
  471a7e6c
Nov 01, 2022
- update references · 76150238
  Martin Lueders authored Nov 01, 2022
  
  76150238
- Merge branch 'i_do_not_like_negative_density' into 'main' · 4ef47450
  Martin Lueders authored Nov 01, 2022
  4ef47450
Oct 31, 2022
- Fix serial version · 53388840
  Sebastian Ohlmann authored Oct 31, 2022
  
  53388840
- Improve performance of mesh2cube · c00f9be7
  Sebastian Ohlmann authored Oct 31, 2022
  c00f9be7
Oct 24, 2022
- Updating reference values after the fix. · ad6b243b
  Nicolas Tancogne-Dejean authored Oct 20, 2022
  
  ad6b243b
- Merge branch 'mmn_kpoint_parallel' into 'main' · 1bc5bb27
  Martin Lueders authored Oct 24, 2022
  1bc5bb27
Oct 23, 2022
- I do not like negative density, and I think Octopus too. · b9249e7a
  Nicolas Tancogne-Dejean authored Oct 10, 2022
  
  b9249e7a
Oct 21, 2022
- further tolerance updates · 4e249421
  Martin Lueders authored Oct 21, 2022
  
  4e249421
Oct 20, 2022
- recentered some tests · 12c0f806
  Martin Lueders authored Oct 20, 2022
  
  12c0f806
Oct 19, 2022
- Merge branch 'hotfix-12.2' · 1cb1a92b
  Martin Lueders authored Oct 19, 2022
  
  1cb1a92b
- Merge branch 'fix_memory_leaks' into 'main' · bdfff739
  Sebastian Ohlmann authored Oct 19, 2022
  bdfff739
- Merge branch 'fix_gfortran_temporary_arrays' into 'main' · fa6e73c5
  Sebastian Ohlmann authored Oct 19, 2022
  fa6e73c5
- Merge branch 'fix_memory_leak' into 'hotfix-12.2' · 1aa513b5
  Martin Lueders authored Oct 19, 2022
  1aa513b5
- Fix memory leak for the multigrid preconditioner. · ecd42917
  Nicolas Tancogne-Dejean authored Oct 19, 2022
  
  ecd42917
Oct 18, 2022
- Fix finalization of libvdwxc · 080ad893
  Sebastian Ohlmann authored Oct 18, 2022
  
  080ad893
- Fix some data types for the GPU version · 6269d156
  Sebastian Ohlmann authored Oct 17, 2022
  
  6269d156
- Fix parallel cube2mesh map · 44be48a9
  Sebastian Ohlmann authored Oct 17, 2022
  44be48a9
- Fix indexing check · 2d4a7185
  Sebastian Ohlmann authored Oct 17, 2022
  
  2d4a7185
- Fix types after rebase · d761f8f5
  Sebastian Ohlmann authored Oct 17, 2022
  
  d761f8f5
- For parallel cube2mesh: do not consider boundary points · f22f1ace
  Sebastian Ohlmann authored Sep 07, 2022
  
  f22f1ace
- Catch special case in cube map with another condition · bce35328
  Sebastian Ohlmann authored Sep 07, 2022
  
  bce35328
- Fix indexing bug in cube: end_xyz was off by one · 9194a118
  Sebastian Ohlmann authored Sep 07, 2022
  
  9194a118
- Remove global array from PES, not needed · 19f30574
  Sebastian Ohlmann authored Sep 06, 2022
  
  19f30574
- Fix index bug in parallel cube mesh map · a9987bc5
  Sebastian Ohlmann authored Sep 06, 2022
  
  a9987bc5
- Add initialization of cube_map to BerkeleyGW code · 80f7d478
  Sebastian Ohlmann authored Sep 06, 2022
  
  80f7d478
- Fix warning and remove unused argument · 5af2d57f
  Sebastian Ohlmann authored Sep 06, 2022
  
  5af2d57f
- Fix one cube_init call · f6f0c14f
  Sebastian Ohlmann authored Aug 17, 2022
  
  f6f0c14f
- Initialize cube_map in extra function · db56f465
  Sebastian Ohlmann authored Aug 01, 2022
  db56f465
- Adapt output routines: remove is_global flag · c20473df
  Sebastian Ohlmann authored Aug 01, 2022
  
  c20473df
- Make the mesh_to_cube mapping local · 51f38de7
  Sebastian Ohlmann authored Jun 22, 2022
  51f38de7