1. 06 Nov, 2017 3 commits
    • Gregor Michalicek's avatar
      Revert changes in NiO_ldauXML test and bugfix in io/r_inpXML.F90 · 68ac0196
      Gregor Michalicek authored
      The fixed bug was the ignoring of the ldaU XML element if the version number
      of the inp.xml file was not 0.29. For the NiO_ldauXML test this meant that
      no linear mixing was used for the density matrix.
      
      Please note that there are still slight differences between the results
      obtained with this version and the last release version. I changed the
      reference value for the total energy from -3191.9717 to -3191.9707.
      68ac0196
    • Gregor Michalicek's avatar
      Bugfix for last commit · af4e95c0
      Gregor Michalicek authored
      ...there was a missing initialization if no cdn.hdf file was used.
      af4e95c0
    • 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. 02 Nov, 2017 3 commits
  3. 27 Oct, 2017 3 commits
  4. 26 Oct, 2017 6 commits
  5. 25 Oct, 2017 3 commits
  6. 24 Oct, 2017 1 commit
  7. 23 Oct, 2017 5 commits
  8. 20 Oct, 2017 4 commits
  9. 19 Oct, 2017 5 commits
  10. 18 Oct, 2017 3 commits
  11. 17 Oct, 2017 4 commits