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| subroutine | bto_gto_integrals_mod::precalculate_Xlm_for_nuclei (nuclei, max_l) |
| | Calculates the real spherical harmonics for all l,m up to l=max_l for directions corresponding to the nuclear positions. More...
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| subroutine | bto_gto_integrals_mod::precalculate_Xlm_for_CGTO_center (RA, max_l, Xlm_CGTO_center) |
| | Calculates the real spherical harmonics for all l,m up to l=max_l for directions corresponding to the nuclear positions. More...
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| subroutine | bto_gto_integrals_mod::precalculate_Xlm_for_CGTO_product_center (n_contr_pairs, RA, max_l, Xlm_product_CGTO_center) |
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| 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. More...
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| subroutine | bto_gto_integrals_mod::radial_grid_CGTO (cgto, cms_bto, threshold, x, w, n, n_rng_knot, r_points, weights, n_total_points, R_grid, R_true) |
| | 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. More...
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| 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. More...
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| subroutine, public | bto_gto_integrals_mod::BTO_GTO_two_el_BB_GG (cgto_shell_1, cgto_shell_2, cms_bto, integrals) |
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| subroutine | bto_gto_integrals_mod::omp_radial_integrals_legendre_bsplines (cms_bto, bspline_start_end_r2, legendre_rad, max_l_legendre, r2, w2, n2_total_points, r1, w1, n1_total_points, R_l_ints) |
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| subroutine | bto_gto_integrals_mod::bspline_quadrature_grid (cms_bto, x, w, n, r_points, weights, n_total_points) |
| | Construct the G-L quadrature rule of the given order between each consecutive pair of knots. More...
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| subroutine, public | bto_gto_integrals_mod::BTO_GTO_two_el_BG_GG (cgto_shell_1, cgto_shell_2, cms_bto, cgto_shell_3, integrals) |
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| subroutine | bto_gto_integrals_mod::construct_dense_grid_from_sparse_grid (cms_bto, R_max, x_t, w_t, n_t, n_rng_knot, r_sparse, n_sparse_total_points, x, w, n, n_dense_total_points, r_dense, w_dense) |
| | Takes the quadrature grid r_sparse and constructs from it another grid which contains 2*n+1 quadrature points of the rule x,w in between the quadrature points of the r_sparse grid. The resulting quadrature grid is in r_dense,w_dense and has n_dense_total_points points. The dense grid extends only up to the r_dense point not greater than R_max. More...
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| subroutine, public | bto_gto_integrals_mod::BTO_GTO_two_el_BG_BG (cgto_shell_1, cgto_shell_2, cms_bto, integrals) |
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| subroutine | bto_gto_integrals_mod::omp_calc_legendre_radial (max_l_legendre, r1, r2, legendre_rad) |
| | Calculates the part of the Legendre expansion which depends on the B-spline and the radial part of the Legendre expansion. This is calculated on the radial grid r2. The quadrature weights are multiplied in as well. These terms are needed to compute the Y function of the second electron. More...
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| subroutine | bto_gto_integrals_mod::omp_calculate_Y_BG (cms_bto, last_bspline, lb, mb, cgto_pw_expansion, bspline_start_end_r2, max_l_legendre, n1_total_points, n2_total_points, n_cgto_m, legendre_rad, B_w_r2, Y_mp, Y, r1) |
| | Calculates the Y function on the radial grid r1 for a given radial B-spline and all its angular parts and all angular parts of the CGTO. The grid at which the CGTO pw expansion has been evaluated is given in r2. More...
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| subroutine | bto_gto_integrals_mod::omp_mult_gaunt_into_angular_integrals (angular_integrals, l_max, lp_max, gaunt_angular_integrals) |
| | Multiplies the angular integrals by the Gaunt coefficients and sums over the pp indices. More...
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| subroutine | bto_gto_integrals_mod::sum_mp_legendre (gaunt_angular_integrals, r_points, weights, Lg, lp_max, l_max, nuclei, nuclei_RA, lp_integrals) |
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| subroutine | bto_gto_integrals_mod::integrate_legendre (lp_integrals, bto_norms, bto_val_0, bto_knots, bto_order, bto_n, Lg, lp_max, l_max, integrals) |
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| subroutine | bto_gto_integrals_mod::swap_dim_1_with_3 (array_in, array_out) |
| | Naive cyclic swap: dimensions 1,2,3 -> 2,3,1. No cache blocking. More...
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| 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. More...
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| real(kind=cfp) function | bto_gto_integrals_mod::CGTO_pw_coefficient (r, l, Lg, Mg, c_lambda, contraction_besi) |
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| real(kind=cfp) function | bto_gto_integrals_mod::CGTO_pw_coefficient_stable (asym, r, l, lm, Lg, Lg_Mg, c_lambda, contraction_besi, prim_fac, n_prim, besi_args) |
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| 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. More...
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| real(kind=cfp) function | bto_gto_integrals_mod::CGTO_pair_pw_coefficient (r, l, Lg_A, Mg_A, Lg_B, Mg_B, c_pair_lambda, n_contr_pairs, contraction_besi) |
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| subroutine | bto_gto_integrals_mod::precalculate_pair_solh_translation_coeffs (CGTO_A_L, RA_A, Xlm_CGTO_A_center, CGTO_B_L, RA_B, Xlm_CGTO_B_center, transl_cfs_AB) |
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| subroutine | bto_gto_integrals_mod::precalculate_solh_translation_coeffs (CGTO_L, RA, Xlm_CGTO_center, transl_cfs) |
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| subroutine | bto_gto_integrals_mod::calculate_pair_lambda_couplings (l, m, CGTO_A_L, CGTO_B_L, n_contr_pairs, Xlm_product_CGTO_center, transl_cfs_AB, c_pair_lambda) |
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| real(kind=cfp) function | bto_gto_integrals_mod::besi_half_asym (z, l) |
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| subroutine, public | bto_gto_integrals_mod::calculate_Tl_matrix (bspline_sol, Tl) |
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| real(wp) function, public | bto_gto_integrals_mod::wp_eval_radial_free_bspline (data, x) |
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| real(ep1) function, public | bto_gto_integrals_mod::ep_eval_radial_free_bspline (data, x) |
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| 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. More...
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| subroutine | bto_gto_integrals_mod::calculate_CGTO_pair_pw_coefficients_numerical (max_l, cgto_A, cgto_B, r, angular_integrals, epsrel, epsabs) |
| | Calculates partial wave expansion for the product of a pair of CGTOs. More...
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| real(kind=cfp) function, dimension(2 *cgto_b%l+1, 2 *cgto_a%l+1) | bto_gto_integrals_mod::gto_pair_eval_R_all_m (cgto_A, cgto_B, x, R) |
| | Evaluates the product of a pair of CGTOs for all m values at radial distance x and for angular direction given by vector R. More...
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| subroutine | bto_gto_integrals_mod::calculate_CGTO_pw_coefficients_numerical (converged, max_l, cgto, RA, r, angular_integrals, epsrel, epsabs, nuclei, nuclei_RA) |
| | Assumes that the Xlm have been precalculated on the Lebedev grid and that the Xlm for the nuclei have been precalculated for all l up to l=max_l+cgtol. This routine attempts to integrate using the Lebedev grid until the required relative precision. If the relative precision cannot be reached then we first check if the integral is smaller than epsabs. If it is then we regard it as converged otherwise we resort to the adaptive quadrature - now this is extremely slow and therefore it is used only as a last resort. More...
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| real(kind=cfp) function, dimension(2 *cgto_inp%l+1) | bto_gto_integrals_mod::gto_eval_R_all_m (cgto_inp, x, R) |
| | Evaluates CGTO for all m values at radial distance x and for angular direction given by vector R. More...
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| real(kind=cfp) function | bto_gto_integrals_mod::nuclear_potential (nuclei, n, x, R) |
| | Evaluates the nuclear attraction potential for electron at point: x*R(1:3). More...
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| 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. More...
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| real(kind=cfp) function | bto_gto_integrals_mod::gto_eval_R (cgto_inp, x, R) |
| | Evaluates CGTO at radial distance x and for angular direction given by vector R. More...
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| subroutine, public | bto_gto_integrals_mod::calc_resh_coefficients (L) |
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| subroutine, public | bto_gto_integrals_mod::calc_solh_coefficients (L) |
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