1. 20 May, 2016 3 commits
    • Gregor Michalicek's avatar
      Introduced dropping of FleurInputSchema.xsd whenever inp.xml is read. · b9e3749b
      Gregor Michalicek authored
      This is introduced to guarantee that inp.xml can always be validated
      against the Schema file belonging to the right fleur version.
    • Gregor Michalicek's avatar
      Fixed bug in setup of HDLOs in r_inpXML · 2b763377
      Gregor Michalicek authored
      r_inpXML included a call to setlomap. This subroutine has the side effect
      to reinitialize ulo_der to a value according to the definition in the old
      inp file. I removed the call to setlomap and included the missing other
      initializations directly in r_inpXML.
      Note that there is still a bug in the LO setup iff multiple LOs with same
      l quantum numbers are defined for the same species. Fleur has the rquirement
      that the LOs are ordered with respect to the l quantum numbers. This ordering
      is not yet performed in r_inpXML.
    • Gregor Michalicek's avatar
      Bugfix for wrong energy parameter loading in r_inpXML · f75fc888
      Gregor Michalicek authored
      For systems with multiple atom types there was a bug in r_inpXML.
      This is corrected with this commit.
      Also in this commit: Changed the order of the core states.
  2. 19 May, 2016 1 commit
  3. 13 May, 2016 3 commits