1. 09 Jan, 2018 1 commit
  2. 12 Dec, 2017 1 commit
  3. 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
  4. 29 Nov, 2017 1 commit
  5. 24 Nov, 2017 1 commit
  6. 22 Sep, 2017 2 commits
  7. 21 Sep, 2017 1 commit
  8. 20 Sep, 2017 1 commit
  9. 18 Sep, 2017 1 commit
    • Daniel Wortmann's avatar
      Refactoring of xcpot data type: · df91b524
      Daniel Wortmann authored
      -removing of variable icorr, use of member-functions instead
      -removal of icorrkeys module
      -removal of hybridmix module
      -cleanup at several places
      df91b524
  10. 14 Sep, 2017 1 commit
  11. 11 Sep, 2017 1 commit
  12. 08 Sep, 2017 1 commit
  13. 06 Sep, 2017 1 commit
  14. 01 Sep, 2017 1 commit
  15. 31 Aug, 2017 2 commits
  16. 22 Aug, 2017 1 commit
  17. 14 Aug, 2017 1 commit
  18. 04 Aug, 2017 2 commits
  19. 03 Aug, 2017 1 commit
  20. 02 Aug, 2017 1 commit
    • Gregor Michalicek's avatar
      Fix segmentation fault in init/brzone2.f90 · 4a3f4f96
      Gregor Michalicek authored
      The problem was that some arrays had predefined sizes that were
      not adapted to the actual problem. I changed this for some arrays
      now but there are still some other arrays that may become a problem
      at some point, too.
      4a3f4f96
  21. 28 Jul, 2017 1 commit
  22. 26 Jul, 2017 1 commit
  23. 25 Jul, 2017 3 commits
  24. 24 Jul, 2017 1 commit
  25. 19 Jul, 2017 1 commit
  26. 18 Jul, 2017 2 commits
  27. 13 Jul, 2017 1 commit
  28. 12 Jul, 2017 1 commit
  29. 11 Jul, 2017 3 commits
  30. 10 Jul, 2017 1 commit
  31. 05 Jul, 2017 1 commit
    • Gregor Michalicek's avatar
      Some initializations that may prevent writing garbage to the garbage section of cdn.hdf · 84bb95e9
      Gregor Michalicek authored
      valgrind reports that some uninitialized bytes are in a buffer to be written out to cdn.hdf.
      The bytes surely are in that part of the buffer that does not contain relevant data. To me
      The reported line for the error source is the close operation for the file. Therefore
      it is not clear whether this originates from fleur or from HDF5. I can only identify that
      this appeared while writing out the stars. Therefore I initialized every associated array
      that did not seem to be initialized before setting the relevant elements to certain values.
      
      I had to start valgrind with --num-callers=25 to see at least the fleur context for the
      reported missing initializations.
      84bb95e9
  32. 04 Jul, 2017 1 commit