#include <math.h>
#include <stdlib.h>
#include "grpp_diff_gaussian.h"
#include "libgrpp.h"

Macros
#define	M_PI 3.14159265358979323846

Functions
static double	norm_factor (double alpha, int L)

void	libgrpp_differentiate_shell (libgrpp_shell_t shell, libgrpp_shell_t shell_minus, libgrpp_shell_t *shell_plus)

Macro Definition Documentation

◆ M_PI

#define M_PI 3.14159265358979323846

Definition at line 23 of file grpp_diff_gaussian.c.

Function Documentation

◆ norm_factor()

static double norm_factor	(	double	alpha,
		int	L
	)

static

Calculates normalization factor for the primitive Gaussian with the exponential parameter 'alpha' and angular momentum L.

Definition at line 81 of file grpp_diff_gaussian.c.

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◆ libgrpp_differentiate_shell()

void libgrpp_differentiate_shell	(	libgrpp_shell_t *	shell,
		libgrpp_shell_t **	shell_minus,
		libgrpp_shell_t **	shell_plus
	)

Performs differentiation of a contracted Gaussian.

Note that the "2 alpha" factors are absorbed into coefficients, while the 'n' factor is not. The latter must be accounted for explicitly at the stage of gradient construction. For more details, see: T. Helgaker, P. Jorgensen, J. Olsen, Molecular Electronic-Structure Theory, John Wiley & Sons Ltd, 2000. Chapter 9.2.2, "Recurrence relations for Cartesian Gaussians"

Definition at line 42 of file grpp_diff_gaussian.c.

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