1. 20 May, 2019 1 commit
  2. 30 Nov, 2017 1 commit
    • Gustav Bihlmayer's avatar
      Update mapatom.F90, hsmt_extra.F90 and vec_for_lo.f90 to ensure a complex matrix setup · 5bf8da4d
      Gustav Bihlmayer authored
      with invsatom=0 etc. in case of LDA+U and SOC. Furthermore the i_u counter was reset
      for more that one atom per type in hsmt_extra.F90. l_lo1 and some fix spin-spiral + LO
      in pathological cases introduces in vec_for_lo.f90. The "scalar relativistic" energy
      parameter calculation for LO's was introduced in lodpot.f90. This will change the
      total energy in some test cases.
      5bf8da4d
  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. 23 Oct, 2017 1 commit
  5. 05 Oct, 2017 2 commits
  6. 04 Oct, 2017 1 commit
  7. 29 Sep, 2017 2 commits
  8. 04 Aug, 2017 1 commit
  9. 12 Jul, 2017 1 commit
  10. 11 Jul, 2017 1 commit
  11. 10 Jul, 2017 1 commit
  12. 13 Feb, 2017 1 commit
  13. 07 Oct, 2016 1 commit
  14. 29 Jun, 2016 1 commit
  15. 26 Apr, 2016 1 commit