Commits · 10.3 · Timothy Bergstresser / gnome-octopus · GitLab

Nov 09, 2020
- Merge branch 'hotfix-10.3' · d613b802
  Martin Lueders authored Nov 09, 2020
  
  View commits for tag 10.3 10.3
  d613b802
- bumbed version number to 10.3 · 5e24a9b2
  Martin Lueders authored Nov 09, 2020
  
  5e24a9b2
- Merge branch 'fix_multigrid' into 'hotfix-10.3' · cb80081d
  Micael Oliveira authored Nov 09, 2020
  cb80081d
Nov 06, 2020
- Fix a bug when using RMMDIIS and multigrid preconditioner. · 3c618456
  Nicolas Tancogne-Dejean authored Nov 06, 2020
  
  3c618456
- Fix an unused variable. · 7dfad580
  Nicolas Tancogne-Dejean authored Nov 06, 2020
  
  7dfad580
Nov 05, 2020
- Merge branch 'fix_uninitialized_variable' into 'hotfix-10.3' · 22f469c7
  Nicolas Tancogne-Dejean authored Nov 05, 2020
  22f469c7
- The arry num_sum_ops was allocated for the number of k-points even in the case... · 834b915c
  Nicolas Tancogne-Dejean authored Nov 05, 2020
  834b915c
- Merge branch 'fix_write_gaps' into 'hotfix-10.3' · 2e334675
  Micael Oliveira authored Nov 05, 2020
  2e334675
Nov 04, 2020
- Fix a typo in the test. · e0c7a6f6
  Nicolas Tancogne-Dejean authored Nov 04, 2020
  
  e0c7a6f6
- Merge branch 'fix_mf_dotp' into 'hotfix-10.3' · f5743406
  Micael Oliveira authored Nov 04, 2020
  f5743406
Nov 03, 2020
- Fix a problem that occurs when mf_dotp is called by DFT+U with domain... · 7357896e
  Nicolas Tancogne-Dejean authored Nov 03, 2020
  7357896e
- Merge branch 'update_more_tolerances' into 'hotfix-10.3' · bd05784c
  Martin Lueders authored Nov 03, 2020
  bd05784c
- Merge branch 'fix_array_bound' into 'hotfix-10.3' · 4ceb3f17
  Martin Lueders authored Nov 03, 2020
  4ceb3f17
- Merge branch 'fix_contiguous_arrays' into 'hotfix-10.3' · e03edb8f
  Micael Oliveira authored Nov 03, 2020
  e03edb8f
- Bugfix: The range of the DOS was computed taking into account k-points in the path. · 7269b202
  Nicolas Tancogne-Dejean authored Nov 03, 2020
  
  7269b202
- Add more contiguous statements · da62ff01
  Sebastian Ohlmann authored Nov 03, 2020
  da62ff01
- Update tolerance for real_time/13-absorption-spin.test · ad4f2e63
  Micael Oliveira authored Nov 03, 2020
  
  ad4f2e63
- Update tolerances for 16-dressed-rdmft.test. · a4c5c566
  Micael Oliveira authored Nov 03, 2020
  
  a4c5c566
- Fix an array bound mismatch. · b0b5dfc7
  Nicolas Tancogne-Dejean authored Nov 03, 2020
  b0b5dfc7
Oct 30, 2020
- Merge branch 'fix_nonorthogonal' into 'hotfix-10.3' · 8c636f1d
  Micael Oliveira authored Oct 30, 2020
  8c636f1d
- Fix the test for non-orthogonality, that was not behaving properly on gfortran. · 0aac77db
  Nicolas Tancogne-Dejean authored Oct 30, 2020
  
  0aac77db
- Merge branch 'fix_cg_tolerance' into 'hotfix-10.3' · b61a83c1
  Micael Oliveira authored Oct 30, 2020
  b61a83c1
- The default value of the number of iterations is changed, such that the test... · 3b7611d4
  Nicolas Tancogne-Dejean authored Oct 30, 2020
  3b7611d4
Oct 29, 2020
- Bugfix in the non-batchified CG linear solver. · e8aba8e9
  Nicolas Tancogne-Dejean authored Oct 28, 2020
  e8aba8e9
Oct 28, 2020
- Bugfix in the calculation of overlap. · 636fff45
  Nicolas Tancogne-Dejean authored Oct 28, 2020
  636fff45
- Merge branch 'hotfix-10.2' into 'master' · 34048e9b
  Micael Oliveira authored Oct 28, 2020
  View commits for tag 10.2 10.2
  34048e9b
- Version number bumped to 10.2 · 2222665b
  Martin Lueders authored Oct 28, 2020
  
  2222665b
Oct 27, 2020
- Recenter test results for 17-aluminium.02-td.inp · 235d1ddb
  Micael Oliveira authored Oct 27, 2020
  
  235d1ddb
- Update tolerances for NiO GGA+U test. · bf78036f
  Micael Oliveira authored Oct 27, 2020
  
  bf78036f
Oct 26, 2020
- Merge branch 'forbid_unsupported_cases' into 'hotfix-10.2' · 7092a1c9
  Micael Oliveira authored Oct 26, 2020
  7092a1c9
Oct 23, 2020
- Adjusting a tolerance. · f29af4ca
  Nicolas Tancogne-Dejean authored Oct 23, 2020
  
  f29af4ca
- Merge remote-tracking branch 'origin/hotfix-10.2' into forbid_unsupported_cases · 57d93449
  Nicolas Tancogne-Dejean authored Oct 23, 2020
  
  57d93449
- Merge branch 'bugfix_ion_move' into 'hotfix-10.2' · dbd18bb5
  Micael Oliveira authored Oct 23, 2020
  dbd18bb5
- Propagate the change to the optimal control part of the code. · 2b28c3da
  Nicolas Tancogne-Dejean authored Oct 23, 2020
  
  2b28c3da
- Correct the default for move_ions. · 2b8c2b05
  Nicolas Tancogne-Dejean authored Oct 23, 2020
  
  2b8c2b05
Oct 20, 2020
- Adjusting the TDEnergyUpdateIter such that energy is computed when required by the tests. · 89a74f90
  Nicolas Tancogne-Dejean authored Oct 20, 2020
  
  89a74f90
Oct 19, 2020
- Fix a mistake in the previous commit. · 137f9a3d
  Nicolas Tancogne-Dejean authored Oct 09, 2020 and Nicolas Tancogne-Dejean committed Oct 19, 2020
  
  137f9a3d
- Merge branch 'fix_cube_format' into 'hotfix-10.2' · aed292a5
  Micael Oliveira authored Oct 19, 2020
  aed292a5
Oct 14, 2020
- According to http://gaussian.com/cubegen/ cube files are **always** in atomic... · 21c33902
  Micael Oliveira authored Oct 12, 2020
  21c33902
Oct 09, 2020
- Deactivate the calculation of forces for this test. · fd8f874d
  Nicolas Tancogne-Dejean authored Oct 09, 2020
  
  fd8f874d