1. 20 Mar, 2017 1 commit
  2. 17 Mar, 2017 1 commit
  3. 03 Mar, 2017 1 commit
  4. 02 Mar, 2017 1 commit
  5. 13 Feb, 2017 2 commits
  6. 10 Feb, 2017 2 commits
  7. 09 Feb, 2017 3 commits
  8. 18 Jan, 2017 1 commit
  9. 17 Jan, 2017 2 commits
  10. 16 Jan, 2017 1 commit
    • Daniel Wortmann's avatar
      Several changes: · 894fb095
      Daniel Wortmann authored
      - made l_zref a local variable no longer in type sym
      - changed the setup of the parallelization (mpi/mpimakegroups is obsolete)
      - added new command line switches yet to be documented :-)
      894fb095
  11. 11 Oct, 2016 1 commit
  12. 07 Oct, 2016 1 commit
  13. 26 Sep, 2016 2 commits
  14. 22 Sep, 2016 1 commit
  15. 13 Sep, 2016 1 commit
  16. 30 Aug, 2016 1 commit
  17. 28 Jul, 2016 1 commit
  18. 26 Jul, 2016 1 commit
  19. 20 Jul, 2016 1 commit
  20. 30 Jun, 2016 1 commit
  21. 24 Jun, 2016 1 commit
  22. 23 Jun, 2016 1 commit
    • Gregor Michalicek's avatar
      Read in evac0 from inp.xml file · 2893221a
      Gregor Michalicek authored
      Also in this commit: Set the default vacuum energy parameter
      to -0.25 Htr. It was -0.1 Htr at some places. The default value
      is now stored in constants.f.
      2893221a
  23. 21 Jun, 2016 2 commits
  24. 16 Jun, 2016 1 commit
  25. 14 Jun, 2016 1 commit
  26. 10 Jun, 2016 1 commit
  27. 07 Jun, 2016 1 commit
  28. 02 Jun, 2016 1 commit
    • Gustav Bihlmayer's avatar
      Some modifications to make the program work with complex phases: · a799828d
      Gustav Bihlmayer authored
      changed phas(n) in spgrot.f to cc. Use cc of pgfft in pwden.F90,
      partially in fft(3,2)d(xc).f90, and of phas in cdnovlp.F90.
      Introduce complex phase & derived variables in q_int_sl.f90, hsint.F90,
      vacfun.f90, potdis.f90. Initializations in strgn.f90, real arguments
      for dot_product() in pwint(_sl).f90 & phasy1.f90. Stop message in
      rw_symfile.f changed to 'complex phases not fully tested'.
      a799828d
  29. 19 May, 2016 1 commit
  30. 17 May, 2016 1 commit
  31. 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.
      ad4ad915
  32. 11 May, 2016 1 commit
    • Gregor Michalicek's avatar
      Fixed bad indexing of qal array in eparas, line 125 · cca18f32
      Gregor Michalicek authored
      If the internal default enpara file was used it could happen that
      index 3 of the qal array in eparas, line 125 was wrong. This can be
      tracked back to a missing initialization of enpara%skiplo. I now
      initialize this array in inpeig.f90 before default_enpara is called.
      The bug fix is in analogy to the initialization of skiplo in
      atom_input where an enpara file is generated by inpgen.
      cca18f32
  33. 04 May, 2016 1 commit