1. 22 Sep, 2017 1 commit
  2. 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
  3. 11 Aug, 2017 1 commit
  4. 04 Aug, 2017 1 commit
  5. 25 Jul, 2017 2 commits
  6. 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
  7. 27 Jun, 2017 1 commit
  8. 18 May, 2017 2 commits
  9. 03 May, 2017 1 commit
  10. 26 Apr, 2017 1 commit
    • Gregor Michalicek's avatar
      Introduced "-old" mode in inpgen · 28d607fd
      Gregor Michalicek authored
      With -old mode only the old inp file is generated.
      Without -old mode only the new inp.xml file is generated.
      
      Also added some checks and errors if there already is an input file present.
      28d607fd
  11. 13 Feb, 2017 1 commit
  12. 19 Jan, 2017 1 commit
  13. 17 Jan, 2017 3 commits
  14. 06 Oct, 2016 1 commit
  15. 30 Sep, 2016 1 commit
  16. 30 Aug, 2016 1 commit
  17. 17 Aug, 2016 1 commit
  18. 28 Jul, 2016 1 commit
  19. 27 Jul, 2016 1 commit
  20. 30 Jun, 2016 1 commit
  21. 29 Jun, 2016 1 commit
  22. 23 Jun, 2016 2 commits
  23. 22 Jun, 2016 1 commit
  24. 21 Jun, 2016 2 commits
  25. 02 Jun, 2016 1 commit
  26. 19 May, 2016 1 commit
  27. 17 May, 2016 1 commit
  28. 12 May, 2016 1 commit
  29. 29 Apr, 2016 2 commits
  30. 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.
      ec56a4d4
    • 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.
      12c8019f
  31. 27 Apr, 2016 1 commit
    • Gregor Michalicek's avatar
      Some preparations for the coming xml input file + bugfix for wrong... · a72e844e
      Gregor Michalicek authored
      Some preparations for the coming xml input file + bugfix for wrong determination of number of core states
      
      This commit fixes a bug that lead to a wrong number of core states in the inp file. Since this
      bugfix was already available in another fleur version that includes the coming xml input. Some
      preparations for this input are also introduced at this point.
      a72e844e
  32. 26 Apr, 2016 1 commit