1. 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
  2. 31 Aug, 2017 1 commit
  3. 11 Jul, 2017 1 commit
  4. 05 Jul, 2017 1 commit
    • Gregor Michalicek's avatar
      Some initializations that may prevent writing garbage to the garbage section of cdn.hdf · 84bb95e9
      Gregor Michalicek authored
      valgrind reports that some uninitialized bytes are in a buffer to be written out to cdn.hdf.
      The bytes surely are in that part of the buffer that does not contain relevant data. To me
      The reported line for the error source is the close operation for the file. Therefore
      it is not clear whether this originates from fleur or from HDF5. I can only identify that
      this appeared while writing out the stars. Therefore I initialized every associated array
      that did not seem to be initialized before setting the relevant elements to certain values.
      I had to start valgrind with --num-callers=25 to see at least the fleur context for the
      reported missing initializations.
  5. 03 Jul, 2017 1 commit
  6. 01 Jul, 2017 1 commit
    • Gregor Michalicek's avatar
      Added some missing initializations of variables · 91469860
      Gregor Michalicek authored
      This commit is the first of probably several similar commits that adds
      missing initializations found by valgrind.
      Special thanks for this commit go to Aristid Breitkreuz and Christoph Dittmann
      who pushed me to trying out valgrind.
  7. 13 Mar, 2017 1 commit
  8. 07 Mar, 2017 1 commit
  9. 01 Mar, 2017 1 commit
  10. 15 Feb, 2017 1 commit
  11. 14 Feb, 2017 1 commit
  12. 13 Feb, 2017 1 commit
  13. 08 Jun, 2016 1 commit
  14. 02 Jun, 2016 1 commit
    • Gustav Bihlmayer's avatar
      Some modifications to make the program work with complex phases: · a799828d
      Gustav Bihlmayer authored
      changed phas(n) in spgrot.f to cc. Use cc of pgfft in pwden.F90,
      partially in fft(3,2)d(xc).f90, and of phas in cdnovlp.F90.
      Introduce complex phase & derived variables in q_int_sl.f90, hsint.F90,
      vacfun.f90, potdis.f90. Initializations in strgn.f90, real arguments
      for dot_product() in pwint(_sl).f90 & phasy1.f90. Stop message in
      rw_symfile.f changed to 'complex phases not fully tested'.
  15. 26 Apr, 2016 1 commit