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11.1.5 grid_set_voronoi: set parameters for Voronoi partitioning

      subroutine grid_get_voronoi (record,mmu,ivortyp)
      subroutine grid_set_voronoi (record,mmu,ivortyp)
      implicit double precision (a-h,o-z)
Specify the details of the Becke-Voronoi partitioning of integrals. The algorithm of C. W. Murray, N. C. Handy and G. J. Laming, Mol. Phys. 78 (1993) 997 is used, with mmu being $m_\mu$ of equation (24). ivortyp specifies what type of grid weights are to be computed: 1, 3, 5 or 7 turns on raw weights (no Voronoi partitioning); 2, 3, 6 or 7 turns on standard full Voronoi weights; 4, 5, 6 or 7 turns on atomic pair weights.

P.J. Knowles and H.-J. Werner
molpro-support@tc.bham.ac.uk
Jan 10, 2000