1. 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
  2. 16 Nov, 2016 2 commits
  3. 14 Nov, 2016 1 commit
  4. 09 Nov, 2016 1 commit
  5. 07 Nov, 2016 1 commit
  6. 24 Oct, 2016 1 commit
  7. 21 Oct, 2016 2 commits
  8. 20 Oct, 2016 2 commits
  9. 19 Oct, 2016 3 commits
  10. 18 Oct, 2016 2 commits
  11. 14 Oct, 2016 6 commits
  12. 13 Oct, 2016 2 commits
  13. 12 Oct, 2016 3 commits
  14. 11 Oct, 2016 1 commit
  15. 07 Oct, 2016 4 commits
  16. 06 Oct, 2016 2 commits
  17. 05 Oct, 2016 1 commit
  18. 30 Sep, 2016 2 commits
  19. 29 Sep, 2016 1 commit
    • Gregor Michalicek's avatar
      Increased efficiency of spg_gen · e0da273a
      Gregor Michalicek authored
      spg_gen became a limiting code part for large unit cells as
      parts of it scaled with the number_of_atoms^4. I rewrote
      certain parts of it in a more efficient way. Better scaling
      now.
      
      I hope I didn't damage anything.
      e0da273a
  20. 27 Sep, 2016 1 commit
  21. 26 Sep, 2016 1 commit
    • Gregor Michalicek's avatar
      Corrected too optimistic guess for maxCubeAtoms · 4fe49922
      Gregor Michalicek authored
      The parameter maxCubeAtoms is used in chkmt to determine the
      size of some arrays. It was chosen too small for some limiting
      cases.
      
      Also in this commit: Added an error message for too small distances
      between atoms.
      4fe49922