1. 15 Oct, 2019 2 commits
    • Gregor Michalicek's avatar
      Modification of last commit · b32c3cd3
      Gregor Michalicek authored
      b32c3cd3
    • Gregor Michalicek's avatar
      Change in hybrid/coulombmatrix.F90 to obtain better agreement with ancient fleur · adbdac84
      Gregor Michalicek authored
      Recently an old subroutine to calculate spherical harmonics, harmonicsr, was
      replaced in the hybrid functionals code by the more commonly used ylm4
      subroutine. It turns out that there is a case in which these subroutines yield
      differing results:
      
      The theta and phi angles in the routines are calculated from a vector that is
      passed to them. But at some places this vector has a length of 0.0. In ylm4
      this leads to the assumption that the vector points in z direction. This leads
      to all m=0 Y_lm(theta,phi) having finite values. In the old subroutine a
      vanishing vector length lead to an averaging over all angles. For l=0, m=0
      this is the same as in ylm4. But for all other l,m combinations the
      Y_lm(theta,phi) values vanish.
      
      In most cases these different behaviors are irrelevant. But there seem to
      be places where this leads to non-negligible differences in out-file values.
      adbdac84
  2. 14 Oct, 2019 1 commit
  3. 08 Oct, 2019 1 commit
  4. 30 Sep, 2019 2 commits
  5. 27 Sep, 2019 3 commits
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  8. 24 Sep, 2019 16 commits