#include <math.h>
#include <stdlib.h>
#include <string.h>
#include "grpp_momentum.h"
#include "grpp_norm_gaussian.h"
#include "grpp_utils.h"
#include "libgrpp.h"

Macros
#define	M_PI 3.14159265358979323846

Functions
static void	momentum_integrals_shell_pair_obara_saika (libgrpp_shell_t shell_A, libgrpp_shell_t shell_B, double alpha_A, double alpha_B, double momentum_x_matrix, double momentum_y_matrix, double *momentum_z_matrix)
void	libgrpp_momentum_integrals (libgrpp_shell_t shell_A, libgrpp_shell_t shell_B, double momentum_x_matrix, double momentum_y_matrix, double *momentum_z_matrix)

Macro Definition Documentation

◆ M_PI

#define M_PI 3.14159265358979323846

Calculation of momentum integrals.

For details, see: T. Helgaker, P. Jorgensen, J. Olsen, Molecular Electronic-Structure Theory, John Wiley & Sons Ltd, 2000. Chapter 9.3.4, "Momentum and kinetic-energy integrals"

Definition at line 27 of file grpp_momentum.c.

Function Documentation

◆ momentum_integrals_shell_pair_obara_saika()

void momentum_integrals_shell_pair_obara_saika	(	libgrpp_shell_t *	shell_A,
		libgrpp_shell_t *	shell_B,
		double	alpha_A,
		double	alpha_B,
		double *	momentum_x_matrix,
		double *	momentum_y_matrix,
		double *	momentum_z_matrix )

static

Definition at line 85 of file grpp_momentum.c.

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◆ libgrpp_momentum_integrals()

void libgrpp_momentum_integrals	(	libgrpp_shell_t *	shell_A,
		libgrpp_shell_t *	shell_B,
		double *	momentum_x_matrix,
		double *	momentum_y_matrix,
		double *	momentum_z_matrix )

returns imaginary(!) part of integrals over the momentum operator p = -i \hbar \nabla. The "minus" sign is included.

Definition at line 44 of file grpp_momentum.c.