Commits · 8.1 · Xinide W / octopus · GitLab

Jul 06, 2018
- Merge branch 'fix_incorrect_pseudo_dojo_sets' into 'hotfix-8.1' · 9f1e5667
  Micael Oliveira authored Jul 06, 2018
  View commits for tag 8.1 8.1
  9f1e5667
- Bumping version number to 8.1. · b0fb3be6
  Micael Oliveira authored Jul 06, 2018
  
  b0fb3be6
- Merge branch 'fix_harmonic_spectrum_file_opening' into 'hotfix-8.1' · a5ebea8b
  Micael Oliveira authored Jul 06, 2018
  a5ebea8b
- Merge branch 'fix_uninitialized_vars' into 'hotfix-8.1' · 82815847
  Micael Oliveira authored Jul 06, 2018
  82815847
- Do not die when trying to open the file in the td.general folder, otherwise we... · 8e7d137b
  Micael Oliveira authored Jul 06, 2018
  8e7d137b
- A counter was not initialized. This was generating an error with valgrind in a... · 39471a22
  Micael Oliveira authored Jul 06, 2018
  39471a22
- Information about randomization was not copied in states_copy. · 626679b9
  Micael Oliveira authored Jul 06, 2018
  
  626679b9
Jul 04, 2018
- Merge branch 'fix_oct-harmonic-spectrum_path' into 'hotfix-8.1' · d10f837f
  Micael Oliveira authored Jul 04, 2018
  d10f837f
- The sets for LDA and PBEsol stringent pseudos were using the standard · 22b9c5a0
  Xavier Andrade authored Jun 28, 2018 and Micael Oliveira committed Jul 04, 2018
  22b9c5a0
- Add missing slash from filename. · fd6254cc
  Micael Oliveira authored Jul 04, 2018
  
  fd6254cc
Jun 28, 2018
- Missing deallocation on the dielectric utility. · 324e2c91
  Xavier Andrade authored Jun 28, 2018
  
  324e2c91
- A lot of deallocations were missing in the calculation of the stress. · 0fa07a6f
  Xavier Andrade authored Jun 28, 2018
  
  0fa07a6f
- Bugfix: do not compute symmetries for non-3D systems. · 5e98a2fc
  Xavier Andrade authored Jun 28, 2018
  
  5e98a2fc
- Some changes to make (part of) the LDA U code compliant with Octopus · 43eab279
  Xavier Andrade authored Jun 28, 2018
  43eab279
Jun 26, 2018
- Merge branch 'valgrind_fixes_hotfix' into hotfix-8.1 · d7b2b952
  Micael Oliveira authored Jun 26, 2018
  
  d7b2b952
- There is a double deallocation problem when using · 6c3650a3
  Xavier Andrade authored Jun 22, 2018 and Micael Oliveira committed Jun 26, 2018
  6c3650a3
- Uninitialized value when PCM is not enabled. · 2ceffc0a
  Xavier Andrade authored Jun 22, 2018 and Micael Oliveira committed Jun 26, 2018
  
  2ceffc0a
- Continuation lines in an if are ugly. · a44e5b80
  Xavier Andrade authored Jun 22, 2018 and Micael Oliveira committed Jun 26, 2018
  
  a44e5b80
- Value was used before intialization. · c3c86ae7
  Xavier Andrade authored Jun 22, 2018 and Micael Oliveira committed Jun 26, 2018
  
  c3c86ae7
Jun 23, 2018
- Merge branch 'fix_randomization2' into 'hotfix-8.1' · 7f9b207c
  Micael Oliveira authored Jun 23, 2018
  7f9b207c
- Correct the behavior of the states randomization in case of states or k-point... · 7e6b097b
  Nicolas Tancogne-Dejean authored Jun 22, 2018 and Micael Oliveira committed Jun 23, 2018
  7e6b097b
- The reduction should always be done. A test is added, to test systematically... · b53ec0ee
  Nicolas Tancogne-Dejean authored Jun 22, 2018 and Micael Oliveira committed Jun 23, 2018
  b53ec0ee
- The tests should be changed accordingly. · c495eb10
  Nicolas Tancogne-Dejean authored Jun 21, 2018 and Micael Oliveira committed Jun 23, 2018
  
  c495eb10
- Correct a typo, causing the wrong behavior of the option StatesRandomization. · 7475c606
  Nicolas Tancogne-Dejean authored Jun 21, 2018 and Micael Oliveira committed Jun 23, 2018
  
  7475c606
- Merge branch 'fix_lda_u_output' into 'hotfix-8.1' · 822d04d5
  Micael Oliveira authored Jun 23, 2018
  822d04d5
Jun 22, 2018
- Fix a problem introduced by a previous merge conflict. · 5f41fbca
  Nicolas Tancogne-Dejean authored Jun 22, 2018
  
  5f41fbca
Jun 21, 2018
- Merge branch 'fix_periodic_cylinder' into 'hotfix-8.1' · dd25b205
  Micael Oliveira authored Jun 21, 2018
  dd25b205
- Added missing files to Makefile. · df65934d
  Xavier Andrade authored Jun 20, 2018 and Micael Oliveira committed Jun 21, 2018
  
  df65934d
- Added a test for a 1D periodic calculation with a cylindrical box. · d5fe42eb
  Xavier Andrade authored Jun 20, 2018 and Micael Oliveira committed Jun 21, 2018
  
  d5fe42eb
- Corrected the calculation of the grid points for a 1D periodic cylinder. · 267f703d
  Xavier Andrade authored Jun 20, 2018 and Micael Oliveira committed Jun 21, 2018
  
  267f703d
- Check that the points we get are inside the grid. · cacaed22
  Xavier Andrade authored Jun 20, 2018 and Micael Oliveira committed Jun 21, 2018
  
  cacaed22
- More explicit boundaries. · 5933e8a8
  Xavier Andrade authored Jun 19, 2018 and Micael Oliveira committed Jun 21, 2018
  
  5933e8a8
- Explicit bounds for an array operation. · a490aa8c
  Xavier Andrade authored Jun 19, 2018 and Micael Oliveira committed Jun 21, 2018
  
  a490aa8c
- Merge branch 'fix_n_excited_electrons_spin' into 'hotfix-8.1' · 5f61e36e
  Micael Oliveira authored Jun 21, 2018
  5f61e36e
Jun 20, 2018
- For spin polarized system, the total charge is splitted into the spin up and spin down. · 6e863bc0
  Nicolas Tancogne-Dejean authored May 17, 2018 and Micael Oliveira committed Jun 20, 2018
  
  6e863bc0
- Merge branch 'update_experimental_status' into 'hotfix-8.1' · 1b9224a9
  Micael Oliveira authored Jun 20, 2018
  1b9224a9
Jun 19, 2018
- Removing the experimental status to the time propagation for periodic systems,... · 4f57da07
  Micael Oliveira authored Jun 19, 2018
  4f57da07
- Removing the experimental status to the output of the total current, as this... · d98e8ceb
  Micael Oliveira authored Jun 19, 2018
  d98e8ceb
- Removing experimental status for non-orthogonal unit cells. · 4bf6f029
  Micael Oliveira authored Jun 13, 2018
  
  4bf6f029
- Removing experimental status from SymmetrizeDensity, as this has now been properly tested. · a33802a0
  Micael Oliveira authored Jun 13, 2018
  
  a33802a0