1. 14 Feb, 2018 1 commit
  2. 17 Jan, 2018 1 commit
  3. 16 Jan, 2018 1 commit
  4. 12 Jan, 2018 1 commit
  5. 11 Jan, 2018 1 commit
  6. 14 Nov, 2017 1 commit
  7. 10 Nov, 2017 2 commits
  8. 08 Nov, 2017 2 commits
  9. 06 Nov, 2017 1 commit
    • Gregor Michalicek's avatar
      Use density matrix stored in cdn.hdf file · 075d7301
      Gregor Michalicek authored
      Note: Also in this commit:
      
      1. Changed test values in NiO_ldauXML test since now the broyden files get deleted
         when a new density matrix is generated
      2. The NiO_ldau test should not work any more since linear mixing for the density
         matrix is removed for the old inp file. (It is not specified in the n_mmp_mat
         file any more)
      075d7301
  10. 23 Oct, 2017 2 commits
  11. 20 Oct, 2017 2 commits
  12. 04 Aug, 2017 1 commit
  13. 19 Jul, 2017 2 commits
  14. 12 Jul, 2017 1 commit
  15. 11 Jul, 2017 1 commit
  16. 03 Jul, 2017 1 commit
  17. 13 Feb, 2017 2 commits
  18. 17 Jan, 2017 1 commit
  19. 16 Nov, 2016 1 commit
  20. 29 Jun, 2016 1 commit
  21. 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
  22. 03 May, 2016 1 commit
    • Gregor Michalicek's avatar
      Fixed "floating invalid" error in broyden.F90 (together with Markus B.) · 83116e8b
      Gregor Michalicek authored
      In broyden.F90 sometimes the error floating invalid occured when extensive
      runtime checks were enabled. The error occurs in the line were the arrays
      sm and sm1 are subtracted from each other.
      
      The conjectured cause for this is that only a part of the arrays is really
      used. Their size is larger. The part that is not used is never initialized.
      So it may occur that subtracting the arrays from each other results in
      an invalid operation in the part of the array that is not used.
      
      We could not directly verify this conjecture. But reducing the subtraction
      to the used part seems to cure the problem. We did that and additionally
      initialized the local arrays to 0.0.
      83116e8b
  23. 29 Apr, 2016 1 commit
  24. 26 Apr, 2016 1 commit