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

Macros
#define	M_PI 3.14159265358979323846

Functions
static void	overlap_integrals_shell_pair_obara_saika (libgrpp_shell_t shell_A, libgrpp_shell_t shell_B, double alpha_A, double alpha_B, double *overlap_matrix)

void	libgrpp_overlap_integrals (libgrpp_shell_t shell_A, libgrpp_shell_t shell_B, double *overlap_matrix)

Macro Definition Documentation

◆ M_PI

#define M_PI 3.14159265358979323846

Calculation of overlap integrals.

The recursive Obara-Saika scheme is used to calculate 1- and 2-center overlap integrals. For details, see: T. Helgaker, P. Jorgensen, J. Olsen, Molecular Electronic-Structure Theory, John Wiley & Sons Ltd, 2000. Chapter 9.3.1, "Overlap integrals"

Definition at line 28 of file grpp_overlap.c.

Function Documentation

◆ overlap_integrals_shell_pair_obara_saika()

static void overlap_integrals_shell_pair_obara_saika	(	libgrpp_shell_t *	shell_A,
		libgrpp_shell_t *	shell_B,
		double	alpha_A,
		double	alpha_B,
		double *	overlap_matrix
	)

static

Definition at line 75 of file grpp_overlap.c.

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◆ libgrpp_overlap_integrals()

void libgrpp_overlap_integrals	(	libgrpp_shell_t *	shell_A,
		libgrpp_shell_t *	shell_B,
		double *	overlap_matrix
	)

Calculates overlap integral between two shells represented by contracted Gaussian functions.

Definition at line 47 of file grpp_overlap.c.