bto_gto_integrals_mod.f90 File Reference

Modules
module	bto_gto_integrals_mod

Functions/Subroutines
subroutine	bto_gto_integrals_mod::precalculate_Xlm_on_Lebedev_grid (l)
	Calculates the real spherical harmonics for all (l,m) combinations up to l=L on all available Lebedev grids. The values are stored in the module private array Xlm_Lebedev.
subroutine, public	bto_gto_integrals_mod::BTO_GTO_one_electron_integrals (cms_bto, cgto, nuclei, integrals)
	Calculates the one electron mixed integrals between the given shell of CGTOs and all BTOs. It is required that the first break point of the BTO grid lies radially behind the center of the CGTO. The nuclei that form the nuclear potential is also required to lie radially before the BTOs. The calculated integrals are output in the array integrals in the order: (BTO m,BTO l,BTO ind),(CGTO m),(integral type). The types of integrals calculated here are the following: overlap=1,kinetic energy=2,nuclear attraction=3,property (up to l=2)=4,...,12.
subroutine, public	bto_gto_integrals_mod::radial_grid_CGTO_pair (cgto_1, cgto_2, threshold, rmat_radius, x, w, n, n_rng_knot, r_points, weights, n_total_points, r_min, r_max)
	Determines the radial grid needed to describe, within the accuracy threshold, integrals involving the CGTO and the B-splines on the given grid. We assume that if the CGTO spanned the whole B-spline grid it would be sufficient to use the given quadrature rule (x,w,n) within each knot interval. For CGTOs whose radial extent is smaller than the range of the B-spline grid the number of quadrature points within each knot interval is expanded by the factor ceiling(n_int/R), where R is the extent of the CGTO (determined to coincide with the nearest larger knot) and n_int is the number of distinct intervals of knots in the B-spline basis.
subroutine, public	bto_gto_integrals_mod::BTO_GTO_two_el_BB_GG (cgto_shell_1, cgto_shell_2, cms_bto, integrals)
subroutine, public	bto_gto_integrals_mod::BTO_GTO_two_el_BG_GG (cgto_shell_1, cgto_shell_2, cms_bto, cgto_shell_3, integrals)
subroutine, public	bto_gto_integrals_mod::BTO_GTO_two_el_BG_BG (cgto_shell_1, cgto_shell_2, cms_bto, integrals)
subroutine, public	bto_gto_integrals_mod::omp_calculate_CGTO_pw_coefficients_analytic (max_l, cgto, r_points, angular_integrals)
	Calculates the partial wave expansion of CGTO up to partial wave L=max_l and on the grid of radial points r_points.
subroutine, public	bto_gto_integrals_mod::omp_calculate_CGTO_pair_pw_coefficients_analytic (max_l, cgto_a, cgto_b, r_points, angular_integrals)
	Calculates the partial wave expansion of a product of two CGTOs up to partial wave L=max_l and on the grid of radial points r_points.
subroutine, public	bto_gto_integrals_mod::calculate_Tl_matrix (bspline_sol, tl)
real(wp) function, public	bto_gto_integrals_mod::wp_eval_radial_free_bspline (data, x)
real(ep1) function, public	bto_gto_integrals_mod::ep_eval_radial_free_bspline (data, x)
subroutine, public	bto_gto_integrals_mod::solve_poisson_equation (bspline_sol, tl, source_term, r1, r2, r, w, n_total_points, max_l, l, a, b, bspline_cfs)
	Solves the Poission equation for a given angular momentum value (l) and for the source term evaluated on a given quadrature grid.
real(kind=cfp) function, public	bto_gto_integrals_mod::eval_Xlm_x_cgto_surface (this, x, y)
	Evaluates the product of CGTO and a real spherical harmonic at a given point in space. x,y are the spherical polar coordinates on the sphere.
subroutine, public	bto_gto_integrals_mod::calc_resh_coefficients (l)
subroutine, public	bto_gto_integrals_mod::calc_solh_coefficients (l)