1. 07 Oct, 2016 1 commit
  2. 26 Sep, 2016 1 commit
  3. 15 Sep, 2016 1 commit
  4. 13 Sep, 2016 1 commit
  5. 30 Aug, 2016 2 commits
  6. 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
  7. 23 Aug, 2016 2 commits
  8. 19 Aug, 2016 1 commit
  9. 12 Aug, 2016 2 commits
  10. 26 Jul, 2016 1 commit
  11. 19 Jul, 2016 1 commit
  12. 08 Jul, 2016 4 commits
  13. 07 Jul, 2016 1 commit
  14. 29 Jun, 2016 2 commits
  15. 27 Jun, 2016 3 commits
  16. 24 Jun, 2016 2 commits
  17. 23 Jun, 2016 1 commit
    • Gregor Michalicek's avatar
      Read in evac0 from inp.xml file · 2893221a
      Gregor Michalicek authored
      Also in this commit: Set the default vacuum energy parameter
      to -0.25 Htr. It was -0.1 Htr at some places. The default value
      is now stored in constants.f.
      2893221a
  18. 21 Jun, 2016 1 commit
  19. 16 Jun, 2016 1 commit
  20. 10 Jun, 2016 1 commit
  21. 08 Jun, 2016 2 commits
  22. 02 Jun, 2016 1 commit
    • Gustav Bihlmayer's avatar
      Some modifications to make the program work with complex phases: · a799828d
      Gustav Bihlmayer authored
      changed phas(n) in spgrot.f to cc. Use cc of pgfft in pwden.F90,
      partially in fft(3,2)d(xc).f90, and of phas in cdnovlp.F90.
      Introduce complex phase & derived variables in q_int_sl.f90, hsint.F90,
      vacfun.f90, potdis.f90. Initializations in strgn.f90, real arguments
      for dot_product() in pwint(_sl).f90 & phasy1.f90. Stop message in
      rw_symfile.f changed to 'complex phases not fully tested'.
      a799828d
  23. 25 May, 2016 1 commit
  24. 24 May, 2016 1 commit
  25. 20 May, 2016 1 commit
  26. 19 May, 2016 2 commits
  27. 11 May, 2016 1 commit
    • Gregor Michalicek's avatar
      Fixed bad indexing of qal array in eparas, line 125 · cca18f32
      Gregor Michalicek authored
      If the internal default enpara file was used it could happen that
      index 3 of the qal array in eparas, line 125 was wrong. This can be
      tracked back to a missing initialization of enpara%skiplo. I now
      initialize this array in inpeig.f90 before default_enpara is called.
      The bug fix is in analogy to the initialization of skiplo in
      atom_input where an enpara file is generated by inpgen.
      cca18f32
  28. 29 Apr, 2016 1 commit