1. 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
  2. 02 May, 2017 1 commit
  3. 17 Jan, 2017 1 commit
  4. 26 Aug, 2016 1 commit
  5. 07 Jul, 2016 1 commit
  6. 28 Jun, 2016 1 commit
    • Gregor Michalicek's avatar
      Added FleurOutputSchema.xsd to io/xml/ · 555eeb2e
      Gregor Michalicek authored
      Note: The planned usage of XML Schema any elements is not possible
      as it makes 'the content model nondeterministic'. Therefore this
      schema is stricter than planned. It is also incomplete at the
      moment, e.g., orbital magnetic moments and forces are not yet
      covered.
      
      Also in this commit some smaller layout changed in out.xml.
      555eeb2e
  7. 24 Jun, 2016 2 commits
  8. 16 Jun, 2016 1 commit
  9. 15 Jun, 2016 2 commits
  10. 10 Jun, 2016 1 commit
  11. 09 Jun, 2016 1 commit
  12. 07 Jun, 2016 1 commit
  13. 26 Apr, 2016 1 commit