1. 10 Nov, 2017 1 commit
  2. 08 Nov, 2017 4 commits
  3. 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
  4. 02 Nov, 2017 1 commit
  5. 26 Oct, 2017 2 commits
  6. 23 Oct, 2017 2 commits
  7. 20 Oct, 2017 3 commits
  8. 18 Oct, 2017 3 commits
  9. 16 Oct, 2017 2 commits
  10. 06 Oct, 2017 2 commits
  11. 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
  12. 06 Sep, 2017 1 commit
  13. 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
  14. 11 Jul, 2017 1 commit
  15. 03 Jul, 2017 1 commit
  16. 27 Jun, 2017 1 commit
  17. 21 Jun, 2017 1 commit
  18. 24 Mar, 2017 1 commit
  19. 20 Mar, 2017 1 commit
  20. 02 Mar, 2017 1 commit
  21. 24 Feb, 2017 1 commit
  22. 13 Feb, 2017 2 commits
  23. 23 Jan, 2017 1 commit
  24. 20 Jan, 2017 1 commit
  25. 17 Jan, 2017 1 commit
  26. 30 Nov, 2016 1 commit
    • Gregor Michalicek's avatar
      Bugfix: Made Broyden mixing of the density matrix work again · af9f7033
      Gregor Michalicek authored
      The Broyden mixing for the density matrix was broken because
      in the routine main/mix.F90 one of the two calls to brysh1 was wrong.
      In both calls the old density matrix was passed to brysh1, but in
      one of the calls this should be the new density matrix. This is
      corrected now.
      af9f7033
  27. 21 Jun, 2016 1 commit
  28. 16 Jun, 2016 1 commit