1. 20 May, 2016 3 commits
    • Gustav Bihlmayer's avatar
      Corrected the treatment of centered monoclinic lattices in lattice2.f. · a7ce652d
      Gustav Bihlmayer authored
      To transform the atom positions in atom_sym.f into the centered basis,
      a variable (i_c) is passed through to indicate the type of centering.
      a7ce652d
    • Gregor Michalicek's avatar
      Fixed bug in setup of HDLOs in r_inpXML · 2b763377
      Gregor Michalicek authored
      r_inpXML included a call to setlomap. This subroutine has the side effect
      to reinitialize ulo_der to a value according to the definition in the old
      inp file. I removed the call to setlomap and included the missing other
      initializations directly in r_inpXML.
      
      Note that there is still a bug in the LO setup iff multiple LOs with same
      l quantum numbers are defined for the same species. Fleur has the rquirement
      that the LOs are ordered with respect to the l quantum numbers. This ordering
      is not yet performed in r_inpXML.
      2b763377
    • Gregor Michalicek's avatar
      Bugfix for wrong energy parameter loading in r_inpXML · f75fc888
      Gregor Michalicek authored
      For systems with multiple atom types there was a bug in r_inpXML.
      This is corrected with this commit.
      
      Also in this commit: Changed the order of the core states.
      f75fc888
  2. 19 May, 2016 2 commits
  3. 18 May, 2016 4 commits
  4. 17 May, 2016 3 commits
  5. 13 May, 2016 5 commits
  6. 12 May, 2016 1 commit
  7. 11 May, 2016 2 commits
  8. 10 May, 2016 2 commits
  9. 04 May, 2016 6 commits
  10. 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.
      83116e8b
    • 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.
      8968cf74
    • Daniel Wortmann's avatar
  11. 02 May, 2016 3 commits
  12. 29 Apr, 2016 6 commits