#include <assert.h>
#include <math.h>
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include "grpp_factorial.h"
#include "grpp_lmatrix.h"
#include "grpp_overlap.h"
#include "grpp_spherical_harmonics.h"
#include "grpp_utils.h"
#include "libgrpp.h"

Macros
#define	M_PI 3.14159265358979323846

Functions
void	libgrpp_outercore_potential_integrals_part_1 (libgrpp_shell_t shell_A, libgrpp_shell_t shell_B, double C, libgrpp_potential_t oc_potential, libgrpp_shell_t oc_shell, double arep_matrix, double so_x_matrix, double so_y_matrix, double *so_z_matrix)
void	libgrpp_outercore_potential_integrals_part_2 (libgrpp_shell_t shell_A, libgrpp_shell_t shell_B, double C, libgrpp_potential_t oc_potential_1, libgrpp_shell_t oc_shell_1, libgrpp_potential_t oc_potential_2, libgrpp_shell_t oc_shell_2, double arep_matrix, double so_x_matrix, double so_y_matrix, double *so_z_matrix)
static double	calculate_delta_integral (libgrpp_potential_t oc_pot_1, libgrpp_shell_t oc_shell_1, libgrpp_potential_t oc_pot_2, libgrpp_shell_t oc_shell_2)
static void	transform_to_sph_basis_ket (int dim_bra, int dim_ket_cart, int dim_ket_sph, double A_in, double A_out, double *S_lm_coef)
static void	transform_to_sph_basis_bra (int dim_bra_cart, int dim_bra_sph, int dim_ket, double A_in, double A_out, double *S_lm_coef)
static double	ang_norm_factor (int lx, int ly, int lz)
static double	analytic_one_center_rpp_integral_contracted (libgrpp_shell_t bra, libgrpp_shell_t ket, libgrpp_potential_t *pot)
static double	analytic_one_center_rpp_integral_primitive (int L, double alpha1, double alpha2, int n, double zeta)
static double	radial_gto_norm_factor (int L, double alpha)
void	libgrpp_outercore_potential_integrals (libgrpp_shell_t shell_A, libgrpp_shell_t shell_B, double rpp_origin, int num_oc_shells, libgrpp_potential_t oc_potentials, libgrpp_shell_t oc_shells, double arep, double esop_x, double esop_y, double *esop_z)

Macro Definition Documentation

◆ M_PI

#define M_PI 3.14159265358979323846

Definition at line 27 of file grpp_outercore_integrals.c.

Function Documentation

◆ libgrpp_outercore_potential_integrals_part_1()

void libgrpp_outercore_potential_integrals_part_1	(	libgrpp_shell_t *	shell_A,
		libgrpp_shell_t *	shell_B,
		double *	C,
		libgrpp_potential_t *	oc_potential,
		libgrpp_shell_t *	oc_shell,
		double *	arep_matrix,
		double *	so_x_matrix,
		double *	so_y_matrix,
		double *	so_z_matrix )

integration of the non-local outercore potential: the U*|nlj><nlj| + |nlj><nlj|*U part

Definition at line 133 of file grpp_outercore_integrals.c.

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◆ libgrpp_outercore_potential_integrals_part_2()

void libgrpp_outercore_potential_integrals_part_2	(	libgrpp_shell_t *	shell_A,
		libgrpp_shell_t *	shell_B,
		double *	C,
		libgrpp_potential_t *	oc_potential_1,
		libgrpp_shell_t *	oc_shell_1,
		libgrpp_potential_t *	oc_potential_2,
		libgrpp_shell_t *	oc_shell_2,
		double *	arep_matrix,
		double *	so_x_matrix,
		double *	so_y_matrix,
		double *	so_z_matrix )

integration of the non-local outercore potential: the |nlj><nlj| U |n'lj><n'lj| part

Definition at line 276 of file grpp_outercore_integrals.c.

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◆ calculate_delta_integral()

double calculate_delta_integral	(	libgrpp_potential_t *	oc_pot_1,
		libgrpp_shell_t *	oc_shell_1,
		libgrpp_potential_t *	oc_pot_2,
		libgrpp_shell_t *	oc_shell_2 )

static

Calculation of radial "delta" integrals. Is performed analytically.

Definition at line 409 of file grpp_outercore_integrals.c.

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◆ transform_to_sph_basis_ket()

void transform_to_sph_basis_ket	(	int	dim_bra,
		int	dim_ket_cart,
		int	dim_ket_sph,
		double *	A_in,
		double *	A_out,
		double *	S_lm_coef )

static

Transforms matrix from the basis of unitary sphere polynomials to the basis of real spherical harmonics S_lm (separately for 'bra' and 'ket' vectors)

Definition at line 506 of file grpp_outercore_integrals.c.

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◆ transform_to_sph_basis_bra()

void transform_to_sph_basis_bra	(	int	dim_bra_cart,
		int	dim_bra_sph,
		int	dim_ket,
		double *	A_in,
		double *	A_out,
		double *	S_lm_coef )

static

Definition at line 523 of file grpp_outercore_integrals.c.

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◆ ang_norm_factor()

double ang_norm_factor	(	int	lx,
		int	ly,
		int	lz )

static

Definition at line 541 of file grpp_outercore_integrals.c.

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◆ analytic_one_center_rpp_integral_contracted()

double analytic_one_center_rpp_integral_contracted	(	libgrpp_shell_t *	bra,
		libgrpp_shell_t *	ket,
		libgrpp_potential_t *	pot )

static

analytic formula for one-center RPP integral between two contracted gaussian functions.

Definition at line 431 of file grpp_outercore_integrals.c.

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◆ analytic_one_center_rpp_integral_primitive()

double analytic_one_center_rpp_integral_primitive	(	int	L,
		double	alpha1,
		double	alpha2,
		int	n,
		double	zeta )

static

analytic formula for one-center RPP integral between two gaussian primitives. normalization factors are omitted here.

Definition at line 467 of file grpp_outercore_integrals.c.

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◆ radial_gto_norm_factor()

double radial_gto_norm_factor	(	int	L,
		double	alpha )

static

calculate normalization factor for the radial Gaussian-type orbital: G(r) = N * r^L * exp(-alpha * r^2)

Definition at line 486 of file grpp_outercore_integrals.c.

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◆ libgrpp_outercore_potential_integrals()

void libgrpp_outercore_potential_integrals	(	libgrpp_shell_t *	shell_A,
		libgrpp_shell_t *	shell_B,
		double *	rpp_origin,
		int	num_oc_shells,
		libgrpp_potential_t **	oc_potentials,
		libgrpp_shell_t **	oc_shells,
		double *	arep,
		double *	esop_x,
		double *	esop_y,
		double *	esop_z )

Calculates non-local contributions to the scalar-relativistic ECP and effective spin-orbit interaction matrices from the outercore (OC) potentials.

Definition at line 82 of file grpp_outercore_integrals.c.

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Macros

Functions

Macro Definition Documentation

◆ M_PI

Function Documentation

◆ libgrpp_outercore_potential_integrals_part_1()

◆ libgrpp_outercore_potential_integrals_part_2()

◆ calculate_delta_integral()

◆ transform_to_sph_basis_ket()

◆ transform_to_sph_basis_bra()

◆ ang_norm_factor()

◆ analytic_one_center_rpp_integral_contracted()

◆ analytic_one_center_rpp_integral_primitive()

◆ radial_gto_norm_factor()

◆ libgrpp_outercore_potential_integrals()