1. 18 May, 2016 3 commits
    • Daniel Wortmann's avatar
    • Daniel Wortmann's avatar
      Bugfix in SOC+LO part · ace41c7e
      Daniel Wortmann authored
    • Gregor Michalicek's avatar
      Forwarded a bugfix from the "old-git" fleur · 76bfbae0
      Gregor Michalicek authored
      From the commit message in the old git:
          Fixed bug in geneigprobl:
          The LAPACK routine ssyevr and similar routines expect the result
          array for the eigenvalues to have the length of the dimension of
          the matrix that it diagonalizes. The eig array that is used for
          this purpose only has the length of the number of eigenvalues
          that are supposed to be computed. This problem is fixed in this
          commit by introducing a temporary and large enough eigTemp array
          from which the eigenvalues are copied to the actual eig array
          after calculating them.
          Note that the bug that is corrected here actually showed up
          only sporadically in the deallocation of bkpt in eigen.F
  2. 17 May, 2016 3 commits
  3. 13 May, 2016 5 commits
  4. 12 May, 2016 1 commit
  5. 11 May, 2016 2 commits
  6. 10 May, 2016 2 commits
  7. 04 May, 2016 6 commits
  8. 03 May, 2016 3 commits
    • 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.
    • Gregor Michalicek's avatar
      Made generation of floating energy parameters enpara file during · 8968cf74
      Gregor Michalicek authored
      starting density generation optional.
      Iff no enpara file was present this automatic enpara generation was
      triggered. It now only is triggered iff the command line switch
      "-genEnpara" is set. Otherwise there is a fallback to an internal main
      quantum numbers enpara file.
    • Daniel Wortmann's avatar
  9. 02 May, 2016 3 commits
  10. 29 Apr, 2016 12 commits