Commits · develop · hy-tsai / octopus · GitLab

May 12, 2020
- Merge branch '326-Exponential-midpoint-propagator-for-multi-system-propagation' into 'develop' · db994769
  Micael Oliveira authored May 12, 2020
  db994769
- Add exponential-midpoint propagator for multi-system propagation. · 2348ec25
  Heiko Appel authored May 12, 2020
  2348ec25
May 11, 2020
- Merge branch '166-change-stopping-criteria-for-the-scf-cycle' into 'develop' · 04267e67
  Micael Oliveira authored May 11, 2020
  04267e67
- Merge branch 'octopus-hotfix-spin_polarized_hhg_spectrum' into 'develop' · 9c9b1e69
  Micael Oliveira authored May 11, 2020
  9c9b1e69
- Adapt precision for forces in symmetry test · e7ad89a4
  Sebastian Ohlmann authored May 11, 2020
  
  e7ad89a4
- Increase convergence criterium for lda_u test · 1a800ace
  Sebastian Ohlmann authored May 11, 2020
  
  1a800ace
- Adapt convergence criteria for symmetries tests · eb4edd77
  Sebastian Ohlmann authored May 11, 2020
  
  eb4edd77
- Add test without symmetries for comparison · 23945647
  Sebastian Ohlmann authored May 11, 2020
  
  23945647
- Update LDA+U test after tighter SCF criteria · 5b9f8431
  Sebastian Ohlmann authored May 11, 2020
  
  5b9f8431
- Update VdW test after RMMDIIS fix · 465c89fe
  Sebastian Ohlmann authored May 11, 2020
  
  465c89fe
- Merge branch '230-missing-lda-in-pseudo-dojo-org-set' into 'develop' · 7f13711f
  Micael Oliveira authored May 11, 2020
  7f13711f
May 09, 2020
- Document that SCF stops when criteria are fulfilled twice · 00e2daf7
  Sebastian Ohlmann authored May 09, 2020
  00e2daf7
- Update more tests · 7077d8c9
  Sebastian Ohlmann authored May 09, 2020
  
  7077d8c9
- Fix more tests · 11e12487
  Sebastian Ohlmann authored May 08, 2020
  
  11e12487
- Fix more tests · 3c93b528
  Sebastian Ohlmann authored Apr 27, 2020
  
  3c93b528
- Fix aluminium td test · 56c48536
  Sebastian Ohlmann authored Apr 27, 2020
  
  56c48536
- Fix more tests · e6964c72
  Sebastian Ohlmann authored Apr 27, 2020
  
  e6964c72
- Update some more tests · 43ed0bdc
  Sebastian Ohlmann authored Apr 24, 2020
  
  43ed0bdc
- Update tests after changing convergence criteria · 19f79d98
  Sebastian Ohlmann authored Apr 22, 2020
  
  19f79d98
- Adapt some tests · e1fb14ea
  Sebastian Ohlmann authored Apr 21, 2020
  e1fb14ea
- End SCF cycle only if convergence criteria are met twice · b858a66a
  Sebastian Ohlmann authored Apr 20, 2020
  b858a66a
- Adapt SCF convergence criteria · 6714213e
  Sebastian Ohlmann authored Apr 20, 2020
  6714213e
- Merge branch 'improved_lcao' into 'develop' · c9b5818f
  Micael Oliveira authored May 09, 2020
  c9b5818f
May 08, 2020
- Merge branch 'fix_r_small' into 'develop' · 05f7d6e7
  Micael Oliveira authored May 08, 2020
  05f7d6e7
- r_small not follows the coding standards. · e6634cd9
  Nicolas Tancogne-Dejean authored May 08, 2020
  
  e6634cd9
- In some case the code was mis-using r_small, which is a protected value, which should not be zero. · 589f3bf9
  Nicolas Tancogne-Dejean authored May 08, 2020
  
  589f3bf9
- Fix a warning. · 824fc88b
  Nicolas Tancogne-Dejean authored May 08, 2020
  
  824fc88b
- added pseudopotential path to error messages · f0455ba9
  Martin Lueders authored May 08, 2020
  
  f0455ba9
- Adjusting some tests that were changed by the bugfix. · 7e35b6ac
  Nicolas Tancogne-Dejean authored May 08, 2020
  
  7e35b6ac
- extended the error message when a species is not found in default pseudo set · 8efb57e7
  Martin Lueders authored May 08, 2020
  
  8efb57e7
May 07, 2020
- Merge branch 'remove_unecessary_op' into 'develop' · 1eee6501
  Micael Oliveira authored May 07, 2020
  1eee6501
- Merge branch 'fix_tests_unused' into 'develop' · 4644d2e9
  Micael Oliveira authored May 07, 2020
  4644d2e9
- Bugfix: the lcao was not correct for periodic system with Gamma only calculations. · cd50f7b0
  Nicolas Tancogne-Dejean authored May 05, 2020 and Nicolas Tancogne-Dejean committed May 07, 2020
  
  cd50f7b0
- This initialization is not necessary. · f9031591
  Nicolas Tancogne-Dejean authored May 04, 2020 and Nicolas Tancogne-Dejean committed May 07, 2020
  
  f9031591
- Merge branch '195-wrong-call-to-simul_box_init-in-test-f90' into 'develop' · 4ae3180f
  Micael Oliveira authored May 07, 2020
  4ae3180f
- Merge branch '323-wavefunction-output-not-tested-and-likely-to-be-wrong' into 'develop' · 593e05bd
  Micael Oliveira authored May 07, 2020
  593e05bd
- Remove some commented lines in the input files, as these lines are not useful and not needed. · b25cdcce
  Nicolas Tancogne-Dejean authored May 07, 2020
  
  b25cdcce
- Remove an unnecessary operation, that was leading to a states_elec_get_state... · 26b9d034
  Nicolas Tancogne-Dejean authored May 07, 2020
  26b9d034
- removed unusd simul_box · 2549d2ff
  Martin Lueders authored May 07, 2020
  
  2549d2ff
- removed unused output_oct_m · c6b798b1
  Martin Lueders authored May 07, 2020
  
  c6b798b1