1. 16 Jan, 2018 1 commit
  2. 12 Dec, 2017 1 commit
  3. 11 Dec, 2017 1 commit
  4. 30 Nov, 2017 1 commit
  5. 24 Nov, 2017 1 commit
  6. 06 Nov, 2017 1 commit
    • Gregor Michalicek's avatar
      Revert changes in NiO_ldauXML test and bugfix in io/r_inpXML.F90 · 68ac0196
      Gregor Michalicek authored
      The fixed bug was the ignoring of the ldaU XML element if the version number
      of the inp.xml file was not 0.29. For the NiO_ldauXML test this meant that
      no linear mixing was used for the density matrix.
      
      Please note that there are still slight differences between the results
      obtained with this version and the last release version. I changed the
      reference value for the total energy from -3191.9717 to -3191.9707.
      68ac0196
  7. 23 Oct, 2017 1 commit
  8. 17 Oct, 2017 5 commits
  9. 13 Oct, 2017 1 commit
  10. 22 Sep, 2017 3 commits
  11. 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
  12. 31 Aug, 2017 1 commit
  13. 30 Aug, 2017 1 commit
  14. 14 Aug, 2017 1 commit
  15. 11 Aug, 2017 1 commit
  16. 04 Aug, 2017 1 commit
  17. 27 Jul, 2017 1 commit
  18. 25 Jul, 2017 2 commits
  19. 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
  20. 11 Jul, 2017 1 commit
  21. 27 Jun, 2017 3 commits
  22. 02 Jun, 2017 1 commit
  23. 29 May, 2017 1 commit
  24. 18 May, 2017 2 commits
  25. 04 May, 2017 2 commits
  26. 03 May, 2017 1 commit
  27. 28 Apr, 2017 1 commit
  28. 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
  29. 13 Apr, 2017 1 commit
    • Gregor Michalicek's avatar
      Removed inconsistent usage of scale in inpgen/setab.f · 943d8fc3
      Gregor Michalicek authored
      In setab.f There was a problem that for some use cases "scale" had to
      be index in a certain way while in others in a different way. I removed
      these different cases by directly multiplying the elements of the lattice
      vectors a1, a2, a3 in inpgen/lattice2.f with the a, b, c parameters. For
      the cases when inpgen/lattice2.f is used the scale vector now is 1.0
      after the routine.
      943d8fc3