1. 23 May, 2018 1 commit
  2. 17 May, 2018 1 commit
  3. 07 May, 2018 2 commits
  4. 24 Apr, 2018 2 commits
  5. 23 Apr, 2018 3 commits
  6. 20 Apr, 2018 1 commit
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  14. 27 Mar, 2018 2 commits
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  16. 23 Mar, 2018 1 commit
  17. 16 Mar, 2018 1 commit
  18. 13 Mar, 2018 1 commit
  19. 07 Mar, 2018 1 commit
    • Gregor Michalicek's avatar
      Quick fix for Fe_bct test · 67243b2f
      Gregor Michalicek authored
      The test failed because the unrotated input density was not kept for the mixer.
      I solved it by introducing an inDenRot variable that is a copy of inDen and then
      gets rotated in rhodirgen if that soubroutine is in the program flow. It is only
      used as an input to those subroutines that require the rotated input density or
      are insensitive to it.
      67243b2f
  20. 06 Mar, 2018 1 commit
  21. 02 Mar, 2018 1 commit
  22. 01 Mar, 2018 1 commit
  23. 27 Feb, 2018 1 commit
  24. 29 Nov, 2017 1 commit
  25. 23 Nov, 2017 1 commit
  26. 13 Nov, 2017 1 commit
  27. 08 Nov, 2017 3 commits
  28. 06 Nov, 2017 1 commit
    • Gregor Michalicek's avatar
      Use density matrix stored in cdn.hdf file · 075d7301
      Gregor Michalicek authored
      Note: Also in this commit:
      
      1. Changed test values in NiO_ldauXML test since now the broyden files get deleted
         when a new density matrix is generated
      2. The NiO_ldau test should not work any more since linear mixing for the density
         matrix is removed for the old inp file. (It is not specified in the n_mmp_mat
         file any more)
      075d7301