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
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.