#include <assert.h>
#include <math.h>
#include <stdlib.h>
#include <string.h>
#include "grpp_angular_integrals.h"
#include "grpp_binomial.h"
#include "grpp_lmatrix.h"
#include "grpp_radial_type2_integral.h"
#include "grpp_spherical_harmonics.h"
#include "grpp_utils.h"
#include "libgrpp.h"

Macros
#define	M_PI 3.14159265358979323846

#define	LMAX (2 * LIBGRPP_MAX_BASIS_L + LIBGRPP_MAX_RPP_L)

Functions
static void	type3_angular_sum (int L, double Lx_matrix, double Ly_matrix, double Lz_matrix, int lambda_1, int a, int b, int c, double rsh_values_kA, int lambda_2, int d, int e, int f, double rsh_values_kB, double sum_angular_x, double sum_angular_y, double sum_angular_z)

void	libgrpp_spin_orbit_integrals (libgrpp_shell_t shell_A, libgrpp_shell_t shell_B, double rpp_origin, libgrpp_potential_t potential, double so_x_matrix, double so_y_matrix, double *so_z_matrix)

Macro Definition Documentation

◆ M_PI

#define M_PI 3.14159265358979323846

Definition at line 21 of file grpp_spin_orbit_integrals.c.

◆ LMAX

#define LMAX (2 * LIBGRPP_MAX_BASIS_L + LIBGRPP_MAX_RPP_L)

Definition at line 32 of file grpp_spin_orbit_integrals.c.

Function Documentation

◆ type3_angular_sum()

static void type3_angular_sum	(	int	L,
		double *	Lx_matrix,
		double *	Ly_matrix,
		double *	Lz_matrix,
		int	lambda_1,
		int	a,
		int	b,
		int	c,
		double *	rsh_values_kA,
		int	lambda_2,
		int	d,
		int	e,
		int	f,
		double *	rsh_values_kB,
		double *	sum_angular_x,
		double *	sum_angular_y,
		double *	sum_angular_z
	)

static

Definition at line 264 of file grpp_spin_orbit_integrals.c.

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◆ libgrpp_spin_orbit_integrals()

void libgrpp_spin_orbit_integrals	(	libgrpp_shell_t *	shell_A,
		libgrpp_shell_t *	shell_B,
		double *	rpp_origin,
		libgrpp_potential_t *	potential,
		double *	so_x_matrix,
		double *	so_y_matrix,
		double *	so_z_matrix
	)

Evaluation of spin-orbit ("type 3") RPP integrals.

The theoretical outline is given in the paper: R. M. Pitzer, N. W. Winter. Spin-orbit (core) and core potential integrals. Int. J. Quantum Chem. 40(6), 773 (1991). doi: 10.1002/qua.560400606 However, the formula on page 776 of Pitzer & Winter is not reproduced in the code exactly.

Definition at line 50 of file grpp_spin_orbit_integrals.c.