|
| 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, 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) |
| | Calculates: r_points, weights, B_vals, temp_r, bspline_boundary_val, bspline_start_end, prop_on_grid, leg_on_grid, re_sph_harm_center. More...
|
| |
| 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. More...
|
| |
| subroutine | bto_integrals_gbl::index_1el (sph_shell_A, starting_index_A, sph_shell_B, starting_index_B, n_repeat, int_index) |
| |
