1. 26 Sep, 2016 1 commit
  2. 26 Aug, 2016 1 commit
  3. 19 Aug, 2016 1 commit
    • Gregor Michalicek's avatar
      Fixed array index bug in eigen/tlmplm_store.F90 · 9d7dd9cf
      Gregor Michalicek authored
      With strict debugging options I got the error that index 3
      of the array tuulo had a value larger than the upper bound. The
      array indizes were not explicitely provided at that point and
      that surely was wrong. I fixed that. The error is gone. However,
      I don't understand how the actual error was caused by this.
      
      Maybe there is still something else.
      9d7dd9cf
  4. 11 Aug, 2016 1 commit
    • Gregor Michalicek's avatar
      Bugfix: Replaced atoms%nat in tlo.f90 by an index for the atom. · 354dac11
      Gregor Michalicek authored
      In the old FLEUR version the index denoting the atom in that routine
      was "nat". Somehow this was replaced by "atoms%nat" when types were
      introduced. This has a different meaning. I therefore introduced
      the index "na " to refer to the actual atom and replaced atoms%nat
      by this.
      354dac11
  5. 10 Aug, 2016 1 commit
    • Gregor Michalicek's avatar
      Probably corrected a bug in hlomat call. · 4f84d0a8
      Gregor Michalicek authored
      I compared the calls to hlomat to those of an old
      reference fleur version and realized that depending on the
      call some array indices were different. I corrected them such
      that they correspond to the old version. None of the test
      cases seems to be affected by this so maybe a test case should
      be written that is sensitive to these calls.
      
      To me the discrepancies to the old reference fleur version
      looked like a copy&paste error when the calls were rewritten
      with the new types. Therefore I corrected it.
      4f84d0a8
  6. 15 Jul, 2016 1 commit
  7. 07 Jul, 2016 1 commit
  8. 06 Jul, 2016 1 commit
  9. 01 Jul, 2016 1 commit
  10. 30 Jun, 2016 1 commit
  11. 29 Jun, 2016 3 commits
  12. 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
  13. 24 Jun, 2016 2 commits
  14. 16 Jun, 2016 1 commit
  15. 15 Jun, 2016 3 commits
  16. 10 Jun, 2016 1 commit
  17. 09 Jun, 2016 3 commits
  18. 07 Jun, 2016 2 commits
  19. 03 Jun, 2016 1 commit
  20. 02 Jun, 2016 1 commit
    • Gustav Bihlmayer's avatar
      Some modifications to make the program work with complex phases: · a799828d
      Gustav Bihlmayer authored
      changed phas(n) in spgrot.f to cc. Use cc of pgfft in pwden.F90,
      partially in fft(3,2)d(xc).f90, and of phas in cdnovlp.F90.
      Introduce complex phase & derived variables in q_int_sl.f90, hsint.F90,
      vacfun.f90, potdis.f90. Initializations in strgn.f90, real arguments
      for dot_product() in pwint(_sl).f90 & phasy1.f90. Stop message in
      rw_symfile.f changed to 'complex phases not fully tested'.
      a799828d
  21. 31 May, 2016 1 commit
  22. 24 May, 2016 1 commit
  23. 20 May, 2016 1 commit
  24. 19 May, 2016 1 commit
  25. 04 May, 2016 1 commit
  26. 02 May, 2016 2 commits
  27. 29 Apr, 2016 2 commits
  28. 28 Apr, 2016 1 commit
  29. 27 Apr, 2016 2 commits