Commits · 10.5 · Timothy Bergstresser / gnome-octopus · GitLab

May 31, 2021
- updated version number to 10.5 · f9f68448
  Martin Lueders authored May 31, 2021
  
  View commits for tag 10.5 10.5
  f9f68448
May 11, 2021
- Merge branch 'fix_oep_polarized' into 'hotfix-10.5' · 604f114a
  Micael Oliveira authored May 11, 2021
  604f114a
May 10, 2021
- Fixing the OEP-EXX for the spin polarized case. · a4d3e409
  Nicolas Tancogne-Dejean authored Mar 25, 2021
  
  a4d3e409
Apr 26, 2021
- Merge branch 'intel2016a_bug_workaround' into 'hotfix-10.5' · a342d843
  Nicolas Tancogne-Dejean authored Apr 26, 2021
  a342d843
Apr 23, 2021
- Workaround for a bug in intel2016a. · 3f81d2c9
  Micael Oliveira authored Apr 23, 2021
  
  3f81d2c9
Mar 17, 2021
- Merge branch 'fix_oct_conductivity' into 'hotfix-10.5' · b9213030
  Micael Oliveira authored Mar 17, 2021
  b9213030
- In the walltimer test, do not match the message about the walltimer stopping... · 027625c7
  Micael Oliveira authored Mar 17, 2021
  027625c7
Mar 16, 2021
- Fix the unit of the data read by the oct-conductivity utility in case of... · 42140081
  Nicolas Tancogne-Dejean authored Mar 16, 2021
  42140081
Mar 11, 2021
- Merge branch 'fix_tau_nc_kpt' into 'hotfix-10.5' · 97427587
  Micael Oliveira authored Mar 11, 2021
  97427587
- Bugfix: add the missing k-point contribution to the off-diagonal term of the... · c6c1f9cd
  Nicolas Tancogne-Dejean authored Mar 11, 2021
  c6c1f9cd
Mar 01, 2021
- Merge branch 'pseudo-dojo_update' into 'hotfix-10.5' · c540c03f
  Nicolas Tancogne-Dejean authored Mar 01, 2021
  c540c03f
- Bugfix: the kinetic energy density output was not correct for the spinor case · 8f3c8674
  Nicolas Tancogne-Dejean authored Mar 01, 2021
  8f3c8674
Feb 22, 2021
- Update the pseudo-dojo LDA pseudo tables to version 0.4.1. This includes... · e5562238
  Micael Oliveira authored Feb 22, 2021
  e5562238
Feb 04, 2021
- bumped version number to 10.4 · 76382e15
  Martin Lueders authored Feb 04, 2021
  
  View commits for tag 10.4 10.4
  76382e15
Jan 18, 2021
- Update test tolerance. · 29e7e10d
  Micael Oliveira authored Jan 18, 2021
  
  29e7e10d
Jan 15, 2021
- Merge branch 'fix_oep_bb_mixing' into 'hotfix-10.4' · 6f5b74a6
  Micael Oliveira authored Jan 15, 2021
  6f5b74a6
Jan 14, 2021
- Fix a wrong copy of to the old vxc potential for BB mixing of OEP. · 63cd41e0
  Nicolas Tancogne-Dejean authored Jan 14, 2021
  
  63cd41e0
- Merge branch 'fix_f_orbitals' into 'hotfix-10.4' · b270a916
  Micael Oliveira authored Jan 14, 2021
  b270a916
- Adding the support for f orbitals in the ylmr routine. · 7c64862f
  Nicolas Tancogne-Dejean authored Jan 14, 2021
  
  7c64862f
Dec 08, 2020
- Merge branch 'fix_cg' into 'hotfix-10.4' · 0e2be4f8
  Micael Oliveira authored Dec 08, 2020
  0e2be4f8
- Update tests. · ffa050cb
  Micael Oliveira authored Dec 08, 2020
  
  ffa050cb
Dec 07, 2020
- Small cleaning of the code. · cbaa6152
  Nicolas Tancogne-Dejean authored Dec 03, 2020 and Micael Oliveira committed Dec 07, 2020
  
  cbaa6152
Dec 03, 2020
- We now remove from the steepest-descent vector psi before doing the... · e6f418f0
  Nicolas Tancogne-Dejean authored Dec 03, 2020
  e6f418f0
- Fix the type of dot, which should be complex for complex wavefunctions. · bc2b7c35
  Nicolas Tancogne-Dejean authored Dec 03, 2020
  
  bc2b7c35
Nov 27, 2020
- Make sure ks%calc%time is always initialized, as it might be used when t=0 but... · c4dc9e32
  Micael Oliveira authored Nov 12, 2020
  c4dc9e32
Nov 26, 2020
- Merge branch 'valgrind_fixes' into 'hotfix-10.4' · 51924db3
  Martin Lueders authored Nov 26, 2020
  51924db3
Nov 25, 2020
- Make sure the is_dressed component of poisson_t is always properly initialized... · cdb1e21f
  Micael Oliveira authored Nov 25, 2020
  cdb1e21f
- Add some missing deallocates. · 8e0488bb
  Micael Oliveira authored Nov 25, 2020
  
  8e0488bb
Nov 24, 2020
- Merge branch 'fix_criteria' into 'hotfix-10.4' · 3f7eae95
  Micael Oliveira authored Nov 24, 2020
  3f7eae95
Nov 23, 2020
- Fix several minor conversion problems with convergence criteria. · af80a590
  Nicolas Tancogne-Dejean authored Nov 23, 2020
  
  af80a590
Nov 18, 2020
- Merge branch 'fix_phase_init' into 'hotfix-10.4' · b4ebcff1
  Nicolas Tancogne-Dejean authored Nov 18, 2020
  b4ebcff1
- Phases were being built and sometimes applied even when running gamma-only calculations. · ace6f6ea
  Micael Oliveira authored Nov 17, 2020
  
  ace6f6ea
Nov 17, 2020
- Use the new kpoints_gamma_only function in a couple of places. · 81dfbab4
  Micael Oliveira authored Nov 17, 2020
  
  81dfbab4
- Add function to get if a k-point grid has only the gamma point or not. · 45984b32
  Micael Oliveira authored Nov 17, 2020
  
  45984b32
Nov 13, 2020
- Merge branch 'fix_symmetrization_lcao' into 'hotfix-10.4' · a78e1dfa
  Micael Oliveira authored Nov 13, 2020
  a78e1dfa
- Increase the tolerances of the lda_u/07.noncollinear test after the fix of the... · f811d2f0
  Nicolas Tancogne-Dejean authored Nov 12, 2020 and Micael Oliveira committed Nov 13, 2020
  f811d2f0
- Add a missing return. · 142d636a
  Nicolas Tancogne-Dejean authored Nov 12, 2020 and Micael Oliveira committed Nov 13, 2020
  
  142d636a
- Fix problems related to divisions by zero. · 33c85be8
  Nicolas Tancogne-Dejean authored Nov 10, 2020 and Micael Oliveira committed Nov 13, 2020
  
  33c85be8
Nov 12, 2020
- Merge branch 'fix_nik_axis' into 'hotfix-10.4' · 2db1a57c
  Micael Oliveira authored Nov 12, 2020
  2db1a57c
- Bugfix for nik_axis · 7fba04c8
  Nicolas Tancogne-Dejean authored Nov 12, 2020
  7fba04c8