1. 18 Jan, 2017 1 commit
  2. 17 Jan, 2017 6 commits
  3. 16 Jan, 2017 1 commit
    • Daniel Wortmann's avatar
      Several changes: · 894fb095
      Daniel Wortmann authored
      - made l_zref a local variable no longer in type sym
      - changed the setup of the parallelization (mpi/mpimakegroups is obsolete)
      - added new command line switches yet to be documented :-)
      894fb095
  4. 13 Jan, 2017 3 commits
  5. 05 Jan, 2017 1 commit
    • Gregor Michalicek's avatar
      Quick fix for wrong times in juDFT_times. · 70b85a1c
      Gregor Michalicek authored
      I put the resetIterationDependentTimers call to the beginning of
      each iteration. This should provide correct timings in
      juDFT_times if a single iteration is performed. Right now, the
      iteration dependent times in juDFT_times are not cumulated over
      the iterations. Only the total runtime is for all iterations.
      The other times are only for the last iteration performed.
      
      If the timings for each iteration are relevant they can be
      found in the out.xml file.
      70b85a1c
  6. 22 Dec, 2016 1 commit
  7. 21 Dec, 2016 2 commits
  8. 20 Dec, 2016 2 commits
  9. 15 Dec, 2016 2 commits
  10. 14 Dec, 2016 2 commits
  11. 13 Dec, 2016 2 commits
    • Gregor Michalicek's avatar
      Corrected generation of k-point mesh with no k points in one of the dimensions · 30d27280
      Gregor Michalicek authored
      For large unit cells it could happen that an invalid k-point mesh was
      generated. This is now corrected in terms of a postprocessing step
      in init/divi.f. I hope this does not damage anything.
      30d27280
    • Gregor Michalicek's avatar
      Adapted CuDOSXML test to recent move from the brzone to the brzone2 routine · c833de14
      Gregor Michalicek authored
      In brzone2 the IBZ is constructed with a different algorithm in comparison
      to brzone. The outcome is that the corners and faces of the IBZ are provided
      in a differnt order. Note that there is no clear order for these lists
      predefined. The k-point mesh generated by kpttet slighly relies on the order
      of the faces and corners. So the usage of brzone2 lead to the generation of
      a slighly different but also correct k-point mesh.
      
      The energy mesh in the DOS.1 file depends on the k-point mesh. Thus the
      energy grepped for in the CuDOSXML test had to be adapted to the new mesh.
      c833de14
  12. 08 Dec, 2016 1 commit
  13. 07 Dec, 2016 1 commit
  14. 01 Dec, 2016 3 commits
  15. 30 Nov, 2016 3 commits
  16. 25 Nov, 2016 6 commits
  17. 24 Nov, 2016 3 commits
    • Gregor Michalicek's avatar
      Calculate a save value for nbsz in init/brzone2.f90 · 6dd97722
      Gregor Michalicek authored
      nbsz determines the size of the region in reciprocal space considered
      to construct the IBZ. Up to now this variable was set to 3 in julia.f.
      But this value is not necessarily save. We now calculate a save but
      also conservative value for this now local valiable nbszLocal in
      brzone2.f90.
      
      Also in this commit: Added build.* to .gitignore.
      6dd97722
    • Gregor Michalicek's avatar
      Made init/brzone2.f90 fast enough. · e0a851b2
      Gregor Michalicek authored
      This commit and the 2 before made init/brzone2.f90 faster by
      introducing or tightening constraints to filter out possible
      boundary planes of the IBZ at an early stage of the algorithm.
      
      I hope I didn't go too far.
      e0a851b2
    • Gregor Michalicek's avatar
      Speed up init/brzone2.f90 even more · ecdd7cf0
      Gregor Michalicek authored
      ecdd7cf0