1. 21 Jun, 2016 4 commits
  2. 16 Jun, 2016 1 commit
  3. 10 Jun, 2016 1 commit
  4. 02 Jun, 2016 1 commit
  5. 31 May, 2016 1 commit
  6. 25 May, 2016 1 commit
  7. 20 May, 2016 1 commit
  8. 19 May, 2016 1 commit
  9. 13 May, 2016 1 commit
    • Gregor Michalicek's avatar
      Initial introduction of the loading of inp.xml by fleur · ad4ad915
      Gregor Michalicek authored
      For very simple test systems fleur can now use the inp.xml file
      as an input. Note, however, that the functionality is still
      very incomplete. Therefore, preliminary fleur has to be invoked
      with -xmlInput to make use of inp.xml.
      
      Besides the feature incompleteness it is expected that there are
      still some bugs in loading inp.xml. So far it is
      only tested for Si and Fe. For Fe a small deviation from the
      reference total energy is observed (0.03 mHtr), the magnetic
      moments are off by 0.003. The cause is yet unknown.
      ad4ad915
  10. 27 Apr, 2016 1 commit
    • Gregor Michalicek's avatar
      Rewrote chkmt.f90. · 2712fa64
      Gregor Michalicek authored
      This commit introduces the new chkmt.f90. Besides some exceptions this
      new routine should yield the same results as the old one. With a runtime
      scaling of O(N_atoms) it overcomes the bad O(N_atoms^4) scaling of the
      old pendant.
      2712fa64
  11. 26 Apr, 2016 1 commit