1. 13 Jan, 2017 3 commits
  2. 05 Jan, 2017 1 commit
    • Gregor Michalicek's avatar
      Quick fix for wrong times in juDFT_times. · 70b85a1c
      Gregor Michalicek authored
      I put the resetIterationDependentTimers call to the beginning of
      each iteration. This should provide correct timings in
      juDFT_times if a single iteration is performed. Right now, the
      iteration dependent times in juDFT_times are not cumulated over
      the iterations. Only the total runtime is for all iterations.
      The other times are only for the last iteration performed.
      If the timings for each iteration are relevant they can be
      found in the out.xml file.
  3. 22 Dec, 2016 1 commit
  4. 21 Dec, 2016 2 commits
  5. 20 Dec, 2016 2 commits
  6. 15 Dec, 2016 2 commits
  7. 14 Dec, 2016 2 commits
  8. 13 Dec, 2016 2 commits
    • Gregor Michalicek's avatar
      Corrected generation of k-point mesh with no k points in one of the dimensions · 30d27280
      Gregor Michalicek authored
      For large unit cells it could happen that an invalid k-point mesh was
      generated. This is now corrected in terms of a postprocessing step
      in init/divi.f. I hope this does not damage anything.
    • Gregor Michalicek's avatar
      Adapted CuDOSXML test to recent move from the brzone to the brzone2 routine · c833de14
      Gregor Michalicek authored
      In brzone2 the IBZ is constructed with a different algorithm in comparison
      to brzone. The outcome is that the corners and faces of the IBZ are provided
      in a differnt order. Note that there is no clear order for these lists
      predefined. The k-point mesh generated by kpttet slighly relies on the order
      of the faces and corners. So the usage of brzone2 lead to the generation of
      a slighly different but also correct k-point mesh.
      The energy mesh in the DOS.1 file depends on the k-point mesh. Thus the
      energy grepped for in the CuDOSXML test had to be adapted to the new mesh.
  9. 08 Dec, 2016 1 commit
  10. 07 Dec, 2016 1 commit
  11. 01 Dec, 2016 3 commits
  12. 30 Nov, 2016 3 commits
  13. 25 Nov, 2016 6 commits
  14. 24 Nov, 2016 4 commits
  15. 23 Nov, 2016 2 commits
    • Gregor Michalicek's avatar
      Some cleanup in init/brzone2.f90 · cf08e5fe
      Gregor Michalicek authored
    • 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.
  16. 16 Nov, 2016 2 commits
  17. 14 Nov, 2016 1 commit
  18. 09 Nov, 2016 1 commit
  19. 07 Nov, 2016 1 commit