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| subroutine | bto_integrals_mod::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...
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| subroutine | bto_integrals_mod::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...
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| subroutine | bto_integrals_mod::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...
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| subroutine | bto_integrals_mod::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...
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