1. 13 Feb, 2017 1 commit
  2. 09 Feb, 2017 2 commits
  3. 17 Jan, 2017 2 commits
  4. 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
  5. 13 Dec, 2016 1 commit
  6. 01 Dec, 2016 2 commits
    • Gregor Michalicek's avatar
    • Gregor Michalicek's avatar
      Pushed up a threshold in init/brzone2.f90 · f7e8a952
      Gregor Michalicek authored
      The threshold was used at several places to decide whether two values
      are identical, on which side of a plane a point lies, and so on. The
      strict value before lead to problems as some points were not considered
      to be identical due to numerical reasons, although they were meant to
      be identical. The larger threshold now solves the problems.
      
      However, if more problems like this arise it should be checked whether
      the threshold has to have different values at different places in the
      code. Also additional code may be required to treat certain cases in
      a special way.
      f7e8a952
  7. 25 Nov, 2016 2 commits
  8. 24 Nov, 2016 4 commits
  9. 23 Nov, 2016 2 commits
    • Gregor Michalicek's avatar
      Some cleanup in init/brzone2.f90 · cf08e5fe
      Gregor Michalicek authored
      cf08e5fe
    • Gregor Michalicek's avatar
      Introduced alternative construction of IBZ. · 0b0d3fb6
      Gregor Michalicek authored
      Since the routine brzone featured many bugs that occured in special
      cases I now reprogrammed the functionality of the routine in the
      new subroutine brzone2. The new algorithm is simpler and should
      be less vulnerable to the mentioned special cases. It also is slightly
      slower. The new routine takes about 2 seconds.
      
      By commenting the new routine out and the old one in both algorithms
      can directly be interchanged.
      0b0d3fb6
  10. 18 Oct, 2016 1 commit
  11. 07 Oct, 2016 1 commit
  12. 26 Sep, 2016 1 commit
  13. 15 Sep, 2016 1 commit
  14. 13 Sep, 2016 1 commit
  15. 30 Aug, 2016 2 commits
  16. 29 Aug, 2016 1 commit
    • Gregor Michalicek's avatar
      Fixed erroneous generation of additional identity symmetry matrices · d78dba2b
      Gregor Michalicek authored
      Time reversal symmetry is exploited to increase the number of symmetry
      operations used for the generation of the Brillouin zone iff no inversion
      symmetry is present. So far the inverse of each symmetry operation was
      added, ignoring translation vectors. However, this could lead to further
      identity symmetry operations which caused problems as this matrix has
      to be excluded for several code parts.
      
      The fix was developed in collaboration with D. Wortmann.
      d78dba2b
  17. 23 Aug, 2016 2 commits
  18. 19 Aug, 2016 1 commit
  19. 12 Aug, 2016 2 commits
  20. 26 Jul, 2016 1 commit
  21. 19 Jul, 2016 1 commit
  22. 08 Jul, 2016 4 commits
  23. 07 Jul, 2016 1 commit
  24. 29 Jun, 2016 2 commits
  25. 27 Jun, 2016 1 commit