1. 17 Mar, 2017 1 commit
  2. 02 Mar, 2017 2 commits
  3. 01 Mar, 2017 2 commits
  4. 23 Feb, 2017 1 commit
  5. 13 Feb, 2017 1 commit
  6. 10 Feb, 2017 1 commit
    • Gregor Michalicek's avatar
      Read in minDistance from inp.xml file · bfb892fa
      Gregor Michalicek authored
      Now the attribute minDistance is read in from the input file into
      the variable input%minDistance. By default this variable is 0.0 but
      it can be set to finite values in the inp.xml file. It is supposed
      to be an additional optional convergence criterion to stop calculations
      when they are converged.
      bfb892fa
  7. 18 Jan, 2017 1 commit
  8. 17 Jan, 2017 2 commits
  9. 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      - changed the setup of the parallelization (mpi/mpimakegroups is obsolete)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
  10. 25 Nov, 2016 1 commit
  11. 17 Aug, 2016 1 commit
  12. 01 Aug, 2016 1 commit
  13. 28 Jul, 2016 1 commit
  14. 26 Jul, 2016 1 commit
  15. 19 Jul, 2016 2 commits
  16. 30 Jun, 2016 1 commit
  17. 22 Jun, 2016 1 commit
  18. 21 Jun, 2016 4 commits
  19. 16 Jun, 2016 1 commit
  20. 10 Jun, 2016 1 commit
  21. 02 Jun, 2016 1 commit
  22. 31 May, 2016 1 commit
  23. 25 May, 2016 1 commit
  24. 20 May, 2016 1 commit
  25. 19 May, 2016 1 commit
  26. 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
  27. 27 Apr, 2016 1 commit
    • Gregor Michalicek's avatar
      Rewrote chkmt.f90. · 2712fa64
      Gregor Michalicek authored
      This commit introduces the new chkmt.f90. Besides some exceptions this
      new routine should yield the same results as the old one. With a runtime
      scaling of O(N_atoms) it overcomes the bad O(N_atoms^4) scaling of the
      old pendant.
      2712fa64
  28. 26 Apr, 2016 1 commit