grpp_type1_integrals.c File Reference

#include <assert.h>
#include <math.h>
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include "grpp_angular_integrals.h"
#include "grpp_binomial.h"
#include "grpp_norm_gaussian.h"
#include "grpp_radial_type1_integral.h"
#include "grpp_type1_mcmurchie_davidson.h"
#include "grpp_utils.h"
#include "libgrpp.h"
#include "libgrpp_types.h"

Go to the source code of this file.

Macros
#define	M_PI   3.14159265358979323846

Functions
void	libgrpp_delete_radial_type1_integrals (radial_type1_table_t *table)
void	libgrpp_evaluate_radially_local_potential_integral_primitive_gaussians (double *A, int n_cart_A, int *cart_list_A, double alpha_A, double *B, int n_cart_B, int *cart_list_B, double alpha_B, double *C, double(*potential)(double r, void *params), void *potential_params, double *matrix)
static double	evaluate_pseudopotential (double r, void *params)
void	libgrpp_type1_integrals (libgrpp_shell_t *shell_A, libgrpp_shell_t *shell_B, double *rpp_origin, libgrpp_potential_t *potential, double *matrix)
void	evaluate_type1_integral_primitive_gaussians (double *A, int n_cart_A, int *cart_list_A, double alpha_A, double *B, int n_cart_B, int *cart_list_B, double alpha_B, double *C, libgrpp_potential_t *potential, double *matrix)

Macro Definition Documentation

M_PI

#define M_PI   3.14159265358979323846

Definition at line 22 of file grpp_type1_integrals.c.

Function Documentation

libgrpp_delete_radial_type1_integrals()

void libgrpp_delete_radial_type1_integrals ( radial_type1_table_t *  table )

extern

Definition at line 131 of file grpp_radial_type1_integral.c.

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libgrpp_evaluate_radially_local_potential_integral_primitive_gaussians()

void libgrpp_evaluate_radially_local_potential_integral_primitive_gaussians	(	double *	A,
		int	n_cart_A,
		int *	cart_list_A,
		double	alpha_A,
		double *	B,
		int	n_cart_B,
		int *	cart_list_B,
		double	alpha_B,
		double *	C,
		double(*)(double r, void *params)	potential,
		void *	potential_params,
		double *	matrix
	)

Evaluation of AO integrals for an arbitrary radially-local operator for the pair of shells constructed from primitive Gaussians.

Definition at line 138 of file grpp_type1_integrals.c.

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evaluate_pseudopotential()

static double evaluate_pseudopotential ( double  r, void *  params  )

static

Definition at line 126 of file grpp_type1_integrals.c.

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libgrpp_type1_integrals()

void libgrpp_type1_integrals	(	libgrpp_shell_t *	shell_A,
		libgrpp_shell_t *	shell_B,
		double *	rpp_origin,
		libgrpp_potential_t *	potential,
		double *	matrix
	)

Evaluation of type 1 RPP integrals (scalar-relativistic radially local RPP).

Definition at line 52 of file grpp_type1_integrals.c.

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evaluate_type1_integral_primitive_gaussians()

void evaluate_type1_integral_primitive_gaussians	(	double *	A,
		int	n_cart_A,
		int *	cart_list_A,
		double	alpha_A,
		double *	B,
		int	n_cart_B,
		int *	cart_list_B,
		double	alpha_B,
		double *	C,
		libgrpp_potential_t *	potential,
		double *	matrix
	)

Evaluation of type 1 RPP integrals (scalar-relativistic radially local RPP) for the pair of shells constructed from primitive Gaussians.

Definition at line 113 of file grpp_type1_integrals.c.

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