1. 04 Aug, 2017 2 commits
  2. 18 Jul, 2017 1 commit
    • Daniel Wortmann's avatar
      Reordered the hybrid code. · dd1053a5
      Daniel Wortmann authored
      Now fleur.F90 calls a subroutine that does most of the hybrid stuff.
      In eigen.F90 only the non-local potential is added to the Hamiltonian
      dd1053a5
  3. 11 Jul, 2017 2 commits
  4. 10 Jul, 2017 1 commit
  5. 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
  6. 04 Jul, 2017 1 commit
  7. 03 Jul, 2017 2 commits
  8. 01 Jul, 2017 1 commit
    • Gregor Michalicek's avatar
      Added some missing initializations of variables · 91469860
      Gregor Michalicek authored
      This commit is the first of probably several similar commits that adds
      missing initializations found by valgrind.
      
      Special thanks for this commit go to Aristid Breitkreuz and Christoph Dittmann
      who pushed me to trying out valgrind.
      91469860
  9. 27 Jun, 2017 2 commits
  10. 26 Jun, 2017 1 commit
  11. 19 Jun, 2017 1 commit
  12. 12 Jun, 2017 1 commit
    • Gregor Michalicek's avatar
      Refactoring of init/gen_bz · 6eb95d27
      Gregor Michalicek authored
      * The implicit assumption that the gamma point is the first k point was eliminated.
      * The opening of the kpts file to determine the number of k points in the full BZ
        was eliminated (It is not yet tested if the new approach always works).
      * Some variables have been removed, some have been renamed.
      * Some debugging code has been removed.
      * An error message was improved.
      6eb95d27
  13. 08 Jun, 2017 1 commit
  14. 04 May, 2017 1 commit
  15. 01 May, 2017 2 commits
  16. 27 Apr, 2017 1 commit
  17. 13 Apr, 2017 1 commit
  18. 12 Apr, 2017 1 commit
  19. 07 Apr, 2017 1 commit
  20. 24 Mar, 2017 1 commit
  21. 15 Mar, 2017 1 commit
  22. 13 Mar, 2017 1 commit
  23. 07 Mar, 2017 2 commits
  24. 02 Mar, 2017 2 commits
  25. 01 Mar, 2017 1 commit
  26. 15 Feb, 2017 1 commit
  27. 14 Feb, 2017 1 commit
  28. 13 Feb, 2017 1 commit
  29. 09 Feb, 2017 2 commits
  30. 17 Jan, 2017 2 commits
  31. 14 Dec, 2016 1 commit
    • Gregor Michalicek's avatar
      Changed output slightly to correct output conversion errors · c30964a1
      Gregor Michalicek authored
      At some places input files for the input file generator lead
      to "output conversion errors" in the debug version of inpgen, i.e.,
      instead of numbers something like *** was written out. This happened
      if the input contained too many atoms or the unit cell was too
      long in one of the dimensions. I added a few digits to the output
      at the respective places to overcome this problem.
      c30964a1