1. 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
  2. 27 Oct, 2017 1 commit
    • Gregor Michalicek's avatar
      Some cleanup in preparation of introducing potden to cdnpot_io_hdf · ca7d27ac
      Gregor Michalicek authored
      Note: Two changes have been done in global/types.F90:
      
         1. MERGE(jsp,4,l_noco) -> MERGE(4,jsp,l_noco)
            (I think the new code is correcter. This change is required)
      
         2. Some dimension variable was replaced by stars%ng2.
            (Maybe this is not required and maybe the previous variable was more correct.)
      ca7d27ac
  3. 26 Oct, 2017 2 commits
  4. 23 Oct, 2017 1 commit
  5. 20 Oct, 2017 4 commits
  6. 19 Oct, 2017 3 commits
  7. 18 Oct, 2017 3 commits
  8. 17 Oct, 2017 1 commit
  9. 06 Oct, 2017 3 commits
  10. 05 Oct, 2017 3 commits
  11. 26 Sep, 2017 1 commit
  12. 18 Sep, 2017 1 commit
    • Daniel Wortmann's avatar
      Refactoring of xcpot data type: · df91b524
      Daniel Wortmann authored
      -removing of variable icorr, use of member-functions instead
      -removal of icorrkeys module
      -removal of hybridmix module
      -cleanup at several places
      df91b524
  13. 11 Sep, 2017 1 commit
  14. 06 Sep, 2017 2 commits
  15. 31 Aug, 2017 1 commit
  16. 29 Aug, 2017 1 commit
  17. 16 Aug, 2017 2 commits
  18. 15 Aug, 2017 2 commits
  19. 11 Aug, 2017 1 commit
  20. 10 Aug, 2017 1 commit
  21. 20 Jul, 2017 1 commit
  22. 18 Jul, 2017 1 commit
    • Daniel Wortmann's avatar
      Reordered the hybrid code. · dd1053a5
      Daniel Wortmann authored
      Now fleur.F90 calls a subroutine that does most of the hybrid stuff.
      In eigen.F90 only the non-local potential is added to the Hamiltonian
      dd1053a5
  23. 14 Jul, 2017 1 commit
  24. 11 Jul, 2017 1 commit
  25. 06 Jul, 2017 1 commit