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

Macros
#define	M_PI 3.14159265358979323846

Functions
static void	kinetic_energy_integrals_shell_pair_obara_saika (libgrpp_shell_t shell_A, libgrpp_shell_t shell_B, double alpha_A, double alpha_B, double *kinetic_matrix)

void	libgrpp_kinetic_energy_integrals (libgrpp_shell_t shell_A, libgrpp_shell_t shell_B, double *kinetic_matrix)

Macro Definition Documentation

◆ M_PI

#define M_PI 3.14159265358979323846

Calculation of kinetic-energy 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 28 of file grpp_kinetic.c.

Function Documentation

◆ kinetic_energy_integrals_shell_pair_obara_saika()

static void kinetic_energy_integrals_shell_pair_obara_saika	(	libgrpp_shell_t *	shell_A,
		libgrpp_shell_t *	shell_B,
		double	alpha_A,
		double	alpha_B,
		double *	kinetic_matrix
	)

static

Definition at line 69 of file grpp_kinetic.c.

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◆ libgrpp_kinetic_energy_integrals()

void libgrpp_kinetic_energy_integrals	(	libgrpp_shell_t *	shell_A,
		libgrpp_shell_t *	shell_B,
		double *	kinetic_matrix
	)

Definition at line 41 of file grpp_kinetic.c.