Commits · develop · T. Dannert / octopus · GitLab

Jan 16, 2018
- Merge branch 'fix_casida_restart' into 'develop' · 36e8b1cb
  Micael Oliveira authored Jan 16, 2018
  36e8b1cb
- Merge branch 'split_states_pack_variables' into 'develop' · a8b2753a
  Micael Oliveira authored Jan 16, 2018
  a8b2753a
Jan 15, 2018
- Update reference value for one of the Casida tests. · 2cc59106
  Micael Oliveira authored Jan 15, 2018
  
  2cc59106
- Update reference value for one of the Casida tests. · 950bcd7c
  Micael Oliveira authored Jan 15, 2018
  
  950bcd7c
- Improved error message. · 20617c91
  Micael Oliveira authored Jan 15, 2018
  
  20617c91
- Merge branch 'somebugfix' into 'develop' · 5c897014
  Micael Oliveira authored Jan 15, 2018
  5c897014
- Update test to use HamiltonianApplyPacked. · ae765dd9
  Micael Oliveira authored Jan 15, 2018
  
  ae765dd9
- Renamed the StatesPack variable used to decide if the Hamiltonian is to... · d4aa928a
  Micael Oliveira authored Jan 15, 2018
  d4aa928a
- When starting a Casida calculation, eigenvalues are not recalculated after... · 65230fe7
  Micael Oliveira authored Jan 15, 2018
  65230fe7
- The coordinates are read in the units used to Output the Coordinates... · eaab730f
  Joaquim Jornet Somoza authored Jan 15, 2018
  eaab730f
Jan 12, 2018
- Merge branch 'hotfix-7.2' into 'develop' · b6cf0c75
  Micael Oliveira authored Jan 12, 2018
  b6cf0c75
- Merge branch 'develop' into 'hotfix-7.2' · 44d02d33
  Micael Oliveira authored Jan 12, 2018
  44d02d33
- We are still in version 7... · ffe0b715
  Micael Oliveira authored Jan 12, 2018
  
  ffe0b715
- Bump version number. · 7a6b0f26
  Micael Oliveira authored Jan 12, 2018
  
  7a6b0f26
- Removed packing/unpacking that gives incorrect results when using the aetrs... · 253c7bd5
  Micael Oliveira authored Jan 12, 2018
  253c7bd5
Jan 11, 2018
- fix units reading xyz file · 7ad618bd
  Joaquim Jornet Somoza authored Jan 11, 2018
  
  7ad618bd
- PUSH-POP name fix · 577b967d
  Joaquim Jornet Somoza authored Jan 11, 2018
  
  577b967d
- Declaring Bohr units for cube format according to Gaussian web page · ab36a50f
  Joaquim Jornet Somoza authored Jan 11, 2018
  
  ab36a50f
Dec 07, 2017
- Merge branch 'libxc-4' into 'develop' · 75ad309a
  Micael Oliveira authored Dec 07, 2017
  75ad309a
- Disabled tests that give different results with Libxc 3 and 4. These should be... · e394e7a3
  Micael Oliveira authored Dec 07, 2017
  e394e7a3
- Deleted test for functional that has been removed from Libxc. · c44b8d4e
  Micael Oliveira authored Dec 07, 2017
  
  c44b8d4e
Nov 29, 2017
- Merge branch 'spin_resolved_current' into 'develop' · f673c372
  Micael Oliveira authored Nov 29, 2017
  f673c372
Nov 27, 2017
- Merge branch 'fix_check_config.h' into 'develop' · 04473eb5
  Micael Oliveira authored Nov 27, 2017
  04473eb5
- Fix check_config.h.sh script, that was always returning true. · 8154754e
  Micael Oliveira authored Nov 27, 2017
  
  8154754e
- fix a typo in the previous commit. · 7ee83b06
  Nicolas Tancogne-Dejean authored Nov 27, 2017
  
  7ee83b06
- The spin-resolved current was not printed for the off-diagonal terms, in case of spinors. · 191c368e
  Nicolas Tancogne-Dejean authored Nov 27, 2017
  
  191c368e
Nov 24, 2017
- Merge branch 'states_set_phase' into 'develop' · ec461c56
  Micael Oliveira authored Nov 24, 2017
  ec461c56
Nov 23, 2017
- The routine states_set_phase now takes as argument a number of grid point. · 582419ad
  Nicolas Tancogne-Dejean authored Nov 23, 2017
  
  582419ad
Nov 19, 2017
- The ChangeLog file has apparemtly been suppressed in my previous commit. Also,... · 1ffb5aac
  Nicolas Tancogne-Dejean authored Nov 19, 2017
  1ffb5aac
- Fix the wrong conjugate in the routine states_set_phase. · d935dd0b
  Nicolas Tancogne-Dejean authored Nov 19, 2017
  
  d935dd0b
- Using states_set_phase for src/hamiltonian/scissor.F90. · 87bd491d
  Nicolas Tancogne-Dejean authored Nov 19, 2017
  
  87bd491d
- Changing the definition of states_set_phase slightly to use it for src/system/pert_inc.F90. · df3c656d
  Nicolas Tancogne-Dejean authored Nov 19, 2017
  
  df3c656d
- No need to get the kpoint index so often. · 2d63a9cc
  Nicolas Tancogne-Dejean authored Nov 19, 2017
  
  2d63a9cc
- There is a problem with the calculation of the forces in presence of a vector potential. · 14e020af
  Nicolas Tancogne-Dejean authored Nov 19, 2017
  
  14e020af
- Using the routine states_set_phase in src/system/stress.F90. · f132a71c
  Nicolas Tancogne-Dejean authored Nov 19, 2017
  
  f132a71c
- Adding a routine states_set_phase to be reused in few places, making the code more readable. · 89007ab6
  Nicolas Tancogne-Dejean authored Nov 19, 2017
  
  89007ab6
Nov 17, 2017
- Merge branch 'rkb_optim' into 'develop' · 99e99cf8
  Micael Oliveira authored Nov 17, 2017
  99e99cf8
- Improving a bit the routine rkb_project_bra. · 2875222e
  Nicolas Tancogne-Dejean authored Nov 17, 2017
  
  2875222e
Nov 16, 2017
- Merge branch 'fix_forced_ion_dynanmics' into 'develop' · 472d648d
  Micael Oliveira authored Nov 16, 2017
  472d648d
- Merge branch 'matrix_elements' into 'develop' · 8469f058
  Micael Oliveira authored Nov 16, 2017
  8469f058