grid_gbl Module Reference

Data Types
type	grid_r1_r2_obj

Functions/Subroutines
subroutine, public	radial_grid (centers, r_min, r_max, bspline_grid, delta_cgto_grid, x, w, n_points, r_points, weights, n_total_points)
	Determines the radial grid needed to describe, integrals involving the CGTO and the B-splines on the given grid.
subroutine, public	radial_grid_CGTO_pair (cgto_a, cgto_b, r_min, r_max, x, w, n_points, delta_cgto_grid, r_points, weights, n_total_points)

Variables
type(grid_r1_r2_obj), public	grid_r1_r2
	Grid that is used for various calculations.

Function/Subroutine Documentation

radial_grid()

subroutine, public grid_gbl::radial_grid	(	real(kind=cfp), dimension(:), intent(in)	centers,
		real(kind=cfp), intent(in)	r_min,
		real(kind=cfp), intent(in)	r_max,
		type(bspline_grid_obj), intent(in)	bspline_grid,
		real(kind=cfp), intent(in)	delta_cgto_grid,
		real(kind=cfp), dimension(n_points), intent(in)	x,
		real(kind=cfp), dimension(n_points), intent(in)	w,
		integer, intent(in)	n_points,
		real(kind=cfp), dimension(:), allocatable	r_points,
		real(kind=cfp), dimension(:), allocatable	weights,
		integer, intent(out)	n_total_points )

Determines the radial grid needed to describe, integrals involving the CGTO and the B-splines on the given grid.

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radial_grid_CGTO_pair()

subroutine, public grid_gbl::radial_grid_CGTO_pair	(	type(cgto_shell_data_obj), intent(in)	cgto_a,
		type(cgto_shell_data_obj), intent(in)	cgto_b,
		real(kind=cfp), intent(in)	r_min,
		real(kind=cfp), intent(in)	r_max,
		real(kind=cfp), dimension(n_points), intent(in)	x,
		real(kind=cfp), dimension(n_points), intent(in)	w,
		integer, intent(in)	n_points,
		real(kind=cfp), intent(in)	delta_cgto_grid,
		real(kind=cfp), dimension(:), allocatable	r_points,
		real(kind=cfp), dimension(:), allocatable	weights,
		integer, intent(out)	n_total_points )

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Variable Documentation

grid_r1_r2

type(grid_r1_r2_obj), public grid_gbl::grid_r1_r2

Grid that is used for various calculations.