1. 25 Feb, 2019 1 commit
  2. 08 Nov, 2018 1 commit
  3. 11 Jun, 2018 1 commit
  4. 04 Jun, 2018 1 commit
  5. 30 May, 2018 1 commit
    • Miriam Hinzen's avatar
      Add Preconditioning Parameter in Input File · 2ac3237f
      Miriam Hinzen authored
      I added preconditioning_param in the SCFLoopType in inp.xml as an optional parameter with default value 0.0.
      It does not appear in the old input file.
      Tests: a) generation of input file with default value; b) using this input file; c) using an inp.xml file with erased parameter; d) ctest. All tests (except ctests that currently also failed without this change) were OK.
      2ac3237f
  6. 26 Apr, 2018 1 commit
  7. 24 Apr, 2018 1 commit
  8. 23 Apr, 2018 1 commit
  9. 03 Apr, 2018 1 commit
  10. 29 Mar, 2018 1 commit
  11. 28 Mar, 2018 2 commits
  12. 24 Nov, 2017 1 commit
  13. 18 Sep, 2017 1 commit
    • Daniel Wortmann's avatar
      Refactoring of xcpot data type: · df91b524
      Daniel Wortmann authored
      -removing of variable icorr, use of member-functions instead
      -removal of icorrkeys module
      -removal of hybridmix module
      -cleanup at several places
      df91b524
  14. 11 Sep, 2017 1 commit
  15. 04 Aug, 2017 1 commit
  16. 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
  17. 12 Jul, 2017 1 commit
  18. 11 Jul, 2017 1 commit
  19. 04 Jul, 2017 2 commits
  20. 27 Jun, 2017 1 commit
  21. 21 Jun, 2017 1 commit
  22. 09 Jun, 2017 1 commit
  23. 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
  24. 27 Apr, 2017 1 commit
  25. 18 Jan, 2017 1 commit
  26. 17 Jan, 2017 2 commits
  27. 01 Jul, 2016 1 commit
  28. 27 Jun, 2016 1 commit
  29. 21 Jun, 2016 1 commit
  30. 26 Apr, 2016 2 commits