1. 27 Jul, 2016 1 commit
  2. 26 Jul, 2016 1 commit
  3. 22 Jul, 2016 2 commits
  4. 20 Jul, 2016 1 commit
  5. 19 Jul, 2016 1 commit
  6. 27 Jun, 2016 1 commit
  7. 24 Jun, 2016 1 commit
  8. 23 Jun, 2016 1 commit
    • Gregor Michalicek's avatar
      Read in evac0 from inp.xml file · 2893221a
      Gregor Michalicek authored
      Also in this commit: Set the default vacuum energy parameter
      to -0.25 Htr. It was -0.1 Htr at some places. The default value
      is now stored in constants.f.
      2893221a
  9. 22 Jun, 2016 1 commit
  10. 21 Jun, 2016 4 commits
  11. 20 Jun, 2016 2 commits
  12. 16 Jun, 2016 1 commit
  13. 08 Jun, 2016 1 commit
  14. 02 Jun, 2016 2 commits
  15. 25 May, 2016 1 commit
  16. 24 May, 2016 3 commits
  17. 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.
      b9e3749b
    • 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.
      2b763377
    • 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.
      f75fc888
  18. 19 May, 2016 1 commit
  19. 13 May, 2016 3 commits