bto_integrals_mod Module Reference

This module contains routines to calculate the 1-electron integrals in the B-spline basis. More...

Functions/Subroutines
subroutine	construct_bspline_quadrature_grid (knots, x, w, n, r_points, weights, n_total_points)
	Constructs a quadrature grid for the B-spline basis described by a given knot sequence. The final quadrature grid comprises effectively a series of quadratures over subintervals generated in between each pair of distinct knots. More...
subroutine	olap_kei_bto (cms_bto, max_l, first_index, olap, kei, int_index)
	Calculates overlap and kinetic energy integrals over a set of BTO orbitals with angular momentum up to l=max_l. The tail integrals for KEI are automatically subtracted. More...
subroutine	property_ints_bto (cms_bto, max_l, first_index, max_prop_l, prop, int_index)
	Generates property integrals centered on the CMS for the whole set of BTOs. More...
subroutine	nuclear_attraction_ints_bto (cms_bto, max_l, first_index, centers, charges, n_centers, nai, int_index)
	Generates nuclear attraction integrals for the whole basis of BTOs and the given set of centers and their charges. More...

Detailed Description

This module contains routines to calculate the 1-electron integrals in the B-spline basis.

Todo:

Add checking that the radial quadratures have high enough order to get exact results. Integrals involving radial B-splines with a non-zero derivative at r=A (i.e. at the origin of the B-spline grid) are not evaluated.

Function/Subroutine Documentation

construct_bspline_quadrature_grid()

subroutine bto_integrals_mod::construct_bspline_quadrature_grid	(	real(kind=cfp), dimension(:), intent(in)	knots,
		real(kind=cfp), dimension(2*n+1), intent(in)	x,
		real(kind=cfp), dimension(2*n+1), intent(in)	w,
		integer, intent(in)	n,
		real(kind=cfp), dimension(:), allocatable	r_points,
		real(kind=cfp), dimension(:), allocatable	weights,
		integer, intent(out)	n_total_points
	)

Constructs a quadrature grid for the B-spline basis described by a given knot sequence. The final quadrature grid comprises effectively a series of quadratures over subintervals generated in between each pair of distinct knots.

nuclear_attraction_ints_bto()

subroutine bto_integrals_mod::nuclear_attraction_ints_bto	(	type(bto_data), intent(inout)	cms_bto,
		integer	max_l,
		integer	first_index,
		real(kind=cfp), dimension(3,n_centers), intent(in)	centers,
		real(kind=cfp), dimension(n_centers), intent(in)	charges,
		integer	n_centers,
		real(kind=cfp), dimension(:), allocatable	nai,
		integer, dimension(:,:), allocatable	int_index
	)

Generates nuclear attraction integrals for the whole basis of BTOs and the given set of centers and their charges.

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olap_kei_bto()

subroutine bto_integrals_mod::olap_kei_bto	(	type(bto_data), intent(inout)	cms_bto,
		integer	max_l,
		integer	first_index,
		real(kind=cfp), dimension(:), allocatable	olap,
		real(kind=cfp), dimension(:), allocatable	kei,
		integer, dimension(:,:), allocatable	int_index
	)

Calculates overlap and kinetic energy integrals over a set of BTO orbitals with angular momentum up to l=max_l. The tail integrals for KEI are automatically subtracted.

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property_ints_bto()

subroutine bto_integrals_mod::property_ints_bto	(	type(bto_data), intent(inout)	cms_bto,
		integer	max_l,
		integer	first_index,
		integer	max_prop_l,
		real(kind=cfp), dimension(:), allocatable	prop,
		integer, dimension(:,:), allocatable	int_index
	)

Generates property integrals centered on the CMS for the whole set of BTOs.

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