1. 04 May, 2018 1 commit
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  8. 13 Dec, 2017 1 commit
  9. 30 Nov, 2017 4 commits
  10. 29 Nov, 2017 1 commit
  11. 28 Nov, 2017 1 commit
    • Gregor Michalicek's avatar
      Make Cwann test work again: · 238fc39a
      Gregor Michalicek authored
      Two changes:
      
      1. Specify Wannier90 1.2 in the wann_inp file.
      2. Adapt some array copy to the actual dimensions. ...this was a problem in the debug version.
      238fc39a
  12. 16 Nov, 2017 1 commit
    • Gregor Michalicek's avatar
      Remove NiO_ldau test · 50799d23
      Gregor Michalicek authored
      Due to the Fleur behavior change in commit 075d7301
      it did not work any more. The old input file now only supports LDA+U with
      Broyden mixing. No straight mixing of the density matrix is supported with
      the old inp file.
      50799d23
  13. 06 Nov, 2017 2 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
      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
  14. 26 Oct, 2017 1 commit
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