1. 19 Aug, 2019 1 commit
  2. 12 Aug, 2019 2 commits
  3. 31 Jul, 2019 1 commit
  4. 19 Jul, 2019 1 commit
  5. 11 Jul, 2019 1 commit
  6. 19 Mar, 2019 1 commit
  7. 27 Feb, 2019 1 commit
  8. 22 Feb, 2019 2 commits
  9. 08 Nov, 2018 1 commit
  10. 12 Sep, 2018 1 commit
  11. 07 Sep, 2018 1 commit
  12. 25 Jun, 2018 1 commit
  13. 14 Jun, 2018 1 commit
  14. 12 Jun, 2018 1 commit
  15. 08 Jun, 2018 5 commits
  16. 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
  17. 28 May, 2018 2 commits
  18. 18 May, 2018 1 commit
  19. 17 May, 2018 1 commit
  20. 08 May, 2018 1 commit
  21. 24 Apr, 2018 1 commit
  22. 23 Apr, 2018 1 commit
  23. 04 Apr, 2018 1 commit
  24. 03 Apr, 2018 1 commit
  25. 29 Mar, 2018 2 commits
  26. 28 Mar, 2018 2 commits
  27. 16 Jan, 2018 1 commit
  28. 12 Dec, 2017 1 commit
  29. 11 Dec, 2017 1 commit
  30. 24 Nov, 2017 1 commit
  31. 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