1. 04 May, 2017 1 commit
  2. 17 Jan, 2017 1 commit
  3. 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      - changed the setup of the parallelization (mpi/mpimakegroups is obsolete)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 :-)
  4. 20 Dec, 2016 1 commit
  5. 25 Nov, 2016 1 commit
  6. 23 Nov, 2016 1 commit
    • Gregor Michalicek's avatar
      Introduced alternative construction of IBZ. · 0b0d3fb6
      Gregor Michalicek authored
      Since the routine brzone featured many bugs that occured in special
      cases I now reprogrammed the functionality of the routine in the
      new subroutine brzone2. The new algorithm is simpler and should
      be less vulnerable to the mentioned special cases. It also is slightly
      slower. The new routine takes about 2 seconds.
      By commenting the new routine out and the old one in both algorithms
      can directly be interchanged.
  7. 16 Nov, 2016 1 commit
  8. 07 Oct, 2016 1 commit
  9. 02 Sep, 2016 1 commit
  10. 01 Sep, 2016 1 commit
  11. 30 Aug, 2016 1 commit
  12. 14 Jul, 2016 1 commit
  13. 24 Jun, 2016 1 commit
  14. 15 Jun, 2016 1 commit
  15. 14 Jun, 2016 1 commit
  16. 08 Jun, 2016 1 commit
  17. 31 May, 2016 1 commit
  18. 24 May, 2016 1 commit
  19. 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.
  20. 28 Apr, 2016 2 commits
    • Gregor Michalicek's avatar
      Added output of XML Schema for the input file · ec56a4d4
      Gregor Michalicek authored
      With this commit the file FleurInputSchema.xsd is created whenever
      a new inp.xml file is generated. Note that the recipe for changing
      the Schema file is found as a comment in io/xml/dropInputSchema.c.
    • Gregor Michalicek's avatar
      Initial commit of xml input file generator. · 12c8019f
      Gregor Michalicek authored
      Besides the conventional input, the new inpgen now also generates an
      inp.xml file containing all required data to start a calculation. The
      commit also includes additional command line parameters for inpgen:
         "-explicit": This writes k-points, symmetry operations, and the Bravais
                      matrix explicitly into the inp.xml file.
         "-noXML":    This switches of the generation of the inp.xml file.
  21. 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.
  22. 26 Apr, 2016 3 commits