1. 21 Jul, 2017 1 commit
  2. 20 Jul, 2017 1 commit
  3. 18 Jul, 2017 1 commit
    • Daniel Wortmann's avatar
      Reordered the hybrid code. · dd1053a5
      Daniel Wortmann authored
      Now fleur.F90 calls a subroutine that does most of the hybrid stuff.
      In eigen.F90 only the non-local potential is added to the Hamiltonian
      dd1053a5
  4. 14 Jul, 2017 2 commits
  5. 11 Jul, 2017 2 commits
  6. 10 Jul, 2017 1 commit
  7. 09 Jul, 2017 1 commit
  8. 04 Jul, 2017 2 commits
  9. 03 Jul, 2017 3 commits
  10. 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.
      50806f8b
  11. 01 Jul, 2017 2 commits
  12. 27 Jun, 2017 2 commits
  13. 26 Jun, 2017 4 commits
  14. 21 Jun, 2017 1 commit
  15. 19 Jun, 2017 3 commits
  16. 14 Jun, 2017 2 commits
  17. 09 Jun, 2017 1 commit
  18. 31 May, 2017 1 commit
    • Gregor Michalicek's avatar
      Fix ptsym error occuring for weird setups and old inp file · b29538e7
      Gregor Michalicek authored
      Some setups require the search for a common position factor for the
      first two atom coordinates, otherwise symmetry may not be fulfilled
      For certain atom groups. I fixed this for the old inp file by
      adapting old code (probably from Christoph) to the new fleur.
      
      However, I suggest using the inp.xml input file. Here the position
      factor scheme is more flexible as an own factor is determined for each
      coordinate.
      b29538e7
  19. 22 May, 2017 1 commit
  20. 17 May, 2017 2 commits
  21. 16 May, 2017 2 commits
  22. 04 May, 2017 3 commits
  23. 03 May, 2017 1 commit