1. 27 Jun, 2016 2 commits
  2. 24 Jun, 2016 2 commits
  3. 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
  4. 21 Jun, 2016 1 commit
  5. 16 Jun, 2016 1 commit
  6. 10 Jun, 2016 1 commit
  7. 08 Jun, 2016 2 commits
  8. 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
  9. 25 May, 2016 1 commit
  10. 24 May, 2016 1 commit
  11. 20 May, 2016 1 commit
  12. 19 May, 2016 2 commits
  13. 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
  14. 29 Apr, 2016 2 commits
  15. 28 Apr, 2016 1 commit
    • 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
  16. 27 Apr, 2016 1 commit
  17. 26 Apr, 2016 1 commit