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| subroutine, public | cgto_pw_expansions_gbl::init_CGTO_pw_expansions_mod (inp_max_l_pw, max_l_cgto) |
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| subroutine, public | cgto_pw_expansions_gbl::init_dbg (bspline_grid) |
| | USED ONLY FOR DEBUGGING. More...
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| subroutine | cgto_pw_expansions_gbl::construct_radial_grid (this, inp_bspline_grid, first_bspline_index, nuclei, delta_r1, x, w, n, n_rng_knot) |
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| subroutine | cgto_pw_expansions_gbl::final (this) |
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| subroutine | cgto_pw_expansions_gbl::construct_GK_angular_grid (this, n_div, r, w1, n_points) |
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| subroutine | cgto_pw_expansions_gbl::eval_Xlm_on_lebedev_grid (this, n) |
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| subroutine | cgto_pw_expansions_gbl::eval_Y_l_BTO_BTO (this) |
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| subroutine | cgto_pw_expansions_gbl::eval_regular_grid (this, A, B, delta_r) |
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| subroutine | cgto_pw_expansions_gbl::eval_exponential_grid (this, alp, n) |
| | Exponential grid on [0,1] with points accumulating towards 1. More...
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| subroutine | cgto_pw_expansions_gbl::assign_grid (this, r_points, weights) |
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| subroutine | cgto_pw_expansions_gbl::write_CGTO_shell_pw_expansion_obj (this) |
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| subroutine | cgto_pw_expansions_gbl::eval_BTO_CGTO_Y_lm (this, grid_r1_r2) |
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| subroutine | cgto_pw_expansions_gbl::write_Y_lm_to_file (this, scratch_directory) |
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| subroutine | cgto_pw_expansions_gbl::expand_pw_in_bsplines (this, grid_r1_r2, cgto_m, lm) |
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| subroutine | cgto_pw_expansions_gbl::eval_coulomb_integrals (this, grid_r1_r2) |
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| subroutine | cgto_pw_expansions_gbl::eval_radial_GG_BB (this, grid_r1_r2) |
| | Calculates the radial integral 2-electron integrals between all pairs of BTOs and all partial waves of the GG pair. More...
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| subroutine | cgto_pw_expansions_gbl::eval_CGTO_pair_radial_grid (this, a, x, w, n) |
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| subroutine | cgto_pw_expansions_gbl::eval_CGTO_radial_grid (this, only_on_bto_grid, grid_r1_r2, delta_r1, x, w, n, n_rng_knot, nuclei) |
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| subroutine | cgto_pw_expansions_gbl::radial_grid_mo (centers, R_min, R_max, bspline_grid, delta_cgto_grid, x, w, n, r_points, weights, n_total_points) |
| | Radial grid used when integrating over the molecular orbitals purely numerically. More...
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| subroutine | cgto_pw_expansions_gbl::radial_grid (centers, only_on_bto_grid, R_min, R_max, bspline_grid, delta_cgto_grid, x, w, n, n_rng_knot, r_points, weights, n_total_points) |
| | Determines the radial grid needed to describe, 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 | cgto_pw_expansions_gbl::radial_grid_CGTO_pair (cgto_A, cgto_B, R_min, R_max, x, w, n, delta_cgto_grid, r_points, weights, n_total_points) |
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| subroutine | cgto_pw_expansions_gbl::omp_calculate_CGTO_pw_coefficients_analytic (threshold, max_l_inp, max_lp, cgto_shell, r_points, angular_integrals, non_neg_indices_l, gaunt_angular_integrals, non_neg_indices_l_lp) |
| | Calculates the partial wave expansion of CGTO up to partial wave L=max_l_inp and on the grid of radial points r_points. From this it generates the double angular projections for X_lm up to l=max_lp. It uses auxiliary arrays declared on top of this routine. More...
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| subroutine | cgto_pw_expansions_gbl::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 | cgto_pw_expansions_gbl::eval_Xlm_x_pair_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 | cgto_pw_expansions_gbl::gto_pair_eval_R (cgto_A, m_A, cgto_B, m_B, x, R) |
| | Evaluates the product of a pair of CGTOs for the given m values at radial distance x and for angular direction given by vector R. More...
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| subroutine | cgto_pw_expansions_gbl::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 | cgto_pw_expansions_gbl::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 | cgto_pw_expansions_gbl::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 | cgto_pw_expansions_gbl::precalculate_solh_translation_coeffs (CGTO_L, RA, Xlm_CGTO_center, transl_cfs) |
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| subroutine | cgto_pw_expansions_gbl::calculate_lambda_couplings (CGTO_L, l, m, Xlm_CGTO_center, transl_cfs, c_lambda) |
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| real(kind=cfp) function | cgto_pw_expansions_gbl::besi_half_asym (z, l) |
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| subroutine, public | cgto_pw_expansions_gbl::precalculate_Xlm_for_nuclei (nuclei, max_l, Xlm_nuclei, n_Xlm_nuclei) |
| | 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 | cgto_pw_expansions_gbl::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 | cgto_pw_expansions_gbl::precalculate_Xlm_for_CGTO_product_center (n_contr_pairs, RA, max_l, Xlm_product_CGTO_center) |
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| subroutine | cgto_pw_expansions_gbl::calc_resh_coefficients (L) |
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| subroutine | cgto_pw_expansions_gbl::calc_solh_coefficients (L) |
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