1. 28 Mar, 2018 1 commit
  2. 16 Mar, 2018 3 commits
  3. 05 Dec, 2017 1 commit
  4. 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
  5. 02 Nov, 2017 1 commit
  6. 27 Oct, 2017 2 commits
  7. 26 Oct, 2017 1 commit
  8. 03 May, 2017 3 commits
  9. 13 Apr, 2017 2 commits
  10. 12 Apr, 2017 1 commit
  11. 07 Apr, 2017 1 commit
  12. 29 Mar, 2017 1 commit
  13. 24 Mar, 2017 1 commit
  14. 23 Mar, 2017 1 commit
  15. 22 Mar, 2017 2 commits
    • Gregor Michalicek's avatar
      Introduce the possibility to delete densities from cdn.hdf · ece99695
      Gregor Michalicek authored
      The feature is used by invoking fleur with -hdf_cdn -dd a-b
      to delete all densities with index between a and b. Using
      -dd a only deletes density a.
      
      Note: The required space for the densities will not yet be given
      back to the system. The size of the file stays the same. A
      solution to this problem may be the usage of the tool h5repack.
      It should be available everywhere.
      ece99695
    • Gregor Michalicek's avatar
      Add time stamp to each density entry in cdn.hdf file · 519ddd52
      Gregor Michalicek authored
      - The time stamp is written when the wirst density entry for a given
        density index is written.
      
      - Also in this commit: write this time stamp out in if the info mode
                             is used.
      519ddd52
  16. 20 Mar, 2017 1 commit
  17. 16 Mar, 2017 1 commit
  18. 15 Mar, 2017 1 commit
  19. 02 Mar, 2017 2 commits
  20. 01 Mar, 2017 1 commit
  21. 24 Feb, 2017 2 commits