1. 10 Oct, 2017 1 commit
  2. 11 Jul, 2017 1 commit
  3. 02 Jul, 2017 1 commit
    • Gregor Michalicek's avatar
      Corrected theoretically possible segmentation fault in io/xmlIntWrapFort.f90 · 50806f8b
      Gregor Michalicek authored
      The issue was due to the reading of a c string into a fortran character array.
      Up to now all 255 elements were read into the array and later the output
      was reduced to the part in front of the c string termination null character.
      Of course, this is wrong and valgrind complained. Everything after the string
      termination character might not belong to the program. Therefore I fixed this.
      But to my knowledge this issue never produced a problem.
  4. 01 Sep, 2016 1 commit
  5. 29 Aug, 2016 1 commit
  6. 29 Jun, 2016 1 commit
  7. 13 May, 2016 1 commit
    • Gregor Michalicek's avatar
      Initial introduction of the loading of inp.xml by fleur · ad4ad915
      Gregor Michalicek authored
      For very simple test systems fleur can now use the inp.xml file
      as an input. Note, however, that the functionality is still
      very incomplete. Therefore, preliminary fleur has to be invoked
      with -xmlInput to make use of inp.xml.
      Besides the feature incompleteness it is expected that there are
      still some bugs in loading inp.xml. So far it is
      only tested for Si and Fe. For Fe a small deviation from the
      reference total energy is observed (0.03 mHtr), the magnetic
      moments are off by 0.003. The cause is yet unknown.