bto_integrals_mod.f90 File Reference

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

Functions/Subroutines
subroutine, public	bto_integrals_gbl::BB_shell_integrals (shell_a, shell_b, starting_index_a, starting_index_b, a, max_property_l, property_center, symmetry_data, olap_column, kei_column, prop_column, nai_column, ecp_column, bbb_column, one_elham_column, int_index, integrals)
subroutine, public	bto_integrals_gbl::BB_initialize (bspline_grid, max_bspline_l, max_prop_l, dipole_damp_factor, symmetry_data, rmat_radius, bto_shells, no_cgto_shells, shell_starting_indices)
	Calculates: r_points, weights, B_vals, temp_r, bspline_boundary_val, bspline_start_end, prop_on_grid, leg_on_grid, re_sph_harm_center.
subroutine, public	bto_integrals_gbl::construct_bspline_quadrature_grid (knots, x, w, n, n_rng_knot, 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.