1. 26 Mar, 2020 1 commit
  2. 27 Jan, 2020 2 commits
  3. 07 Dec, 2018 1 commit
  4. 14 Sep, 2018 1 commit
  5. 03 Jul, 2018 1 commit
  6. 27 Jun, 2017 1 commit
  7. 17 Jan, 2017 1 commit
  8. 23 Nov, 2016 1 commit
    • 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
  9. 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
  10. 23 Aug, 2016 1 commit
  11. 26 Jul, 2016 1 commit
  12. 27 Jun, 2016 2 commits
  13. 29 Apr, 2016 1 commit
  14. 28 Apr, 2016 1 commit
    • Gregor Michalicek's avatar
      Initial commit of xml input file generator. · 12c8019f
      Gregor Michalicek authored
      Besides the conventional input, the new inpgen now also generates an
      inp.xml file containing all required data to start a calculation. The
      commit also includes additional command line parameters for inpgen:
      
         "-explicit": This writes k-points, symmetry operations, and the Bravais
                      matrix explicitly into the inp.xml file.
         "-noXML":    This switches of the generation of the inp.xml file.
      12c8019f
  15. 26 Apr, 2016 1 commit