1. 25 Jun, 2018 1 commit
  2. 14 Jun, 2018 1 commit
  3. 12 Jun, 2018 1 commit
  4. 08 Jun, 2018 5 commits
  5. 30 May, 2018 1 commit
    • Miriam Hinzen's avatar
      Add Preconditioning Parameter in Input File · 2ac3237f
      Miriam Hinzen authored
      I added preconditioning_param in the SCFLoopType in inp.xml as an optional parameter with default value 0.0.
      It does not appear in the old input file.
      Tests: a) generation of input file with default value; b) using this input file; c) using an inp.xml file with erased parameter; d) ctest. All tests (except ctests that currently also failed without this change) were OK.
      2ac3237f
  6. 28 May, 2018 2 commits
  7. 18 May, 2018 1 commit
  8. 17 May, 2018 1 commit
  9. 08 May, 2018 1 commit
  10. 24 Apr, 2018 1 commit
  11. 23 Apr, 2018 1 commit
  12. 04 Apr, 2018 1 commit
  13. 03 Apr, 2018 1 commit
  14. 29 Mar, 2018 2 commits
  15. 28 Mar, 2018 2 commits
  16. 16 Jan, 2018 1 commit
  17. 12 Dec, 2017 1 commit
  18. 11 Dec, 2017 1 commit
  19. 24 Nov, 2017 1 commit
  20. 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
  21. 23 Oct, 2017 1 commit
  22. 17 Oct, 2017 1 commit
  23. 22 Sep, 2017 2 commits
  24. 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
  25. 11 Aug, 2017 1 commit
  26. 04 Aug, 2017 1 commit
  27. 25 Jul, 2017 2 commits
  28. 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
  29. 27 Jun, 2017 1 commit
  30. 18 May, 2017 2 commits