grpp_type1_mcmurchie_davidson.c File Reference

#include <assert.h>
#include <math.h>
#include <stdlib.h>
#include <string.h>
#include "grpp_type1_mcmurchie_davidson.h"
#include "grpp_norm_gaussian.h"
#include "grpp_specfunc.h"
#include "grpp_utils.h"
#include "libgrpp.h"

Go to the source code of this file.

Data Structures
struct	mmd_data

Macros
#define	LMAX   LIBGRPP_MAX_BASIS_L

Functions
static void	evaluate_rpp_type1_mmd_n2_primitive_shell_pair (libgrpp_shell_t *shell_A, double alpha_A, libgrpp_shell_t *shell_B, double alpha_B, double *rpp_origin, double rpp_alpha, double *rpp_matrix)
void	libgrpp_evaluate_rpp_type1_mmd_n1_primitive_shell_pair (libgrpp_shell_t *shell_A, double alpha_A, libgrpp_shell_t *shell_B, double alpha_B, double *rpp_origin, double rpp_alpha, double *rpp_matrix)
static void	evaluate_rpp_type1_mmd_n0_primitive_shell_pair (libgrpp_shell_t *shell_A, double alpha_A, libgrpp_shell_t *shell_B, double alpha_B, double *rpp_origin, double rpp_alpha, double *rpp_matrix)
static void	setup_E_array (struct mmd_data *data, int L_A, int L_B)
static void	setup_R_array (struct mmd_data *data, int L_A, int L_B)
static void	setup_G_array (struct mmd_data *data, int L_A, int L_B)
void	libgrpp_type1_integrals_mcmurchie_davidson_1978 (libgrpp_shell_t *shell_A, libgrpp_shell_t *shell_B, double *origin_C, double alpha_C, int ecp_power, double *rpp_matrix)

Macro Definition Documentation

LMAX

#define LMAX   LIBGRPP_MAX_BASIS_L

Definition at line 57 of file grpp_type1_mcmurchie_davidson.c.

Function Documentation

evaluate_rpp_type1_mmd_n2_primitive_shell_pair()

void evaluate_rpp_type1_mmd_n2_primitive_shell_pair ( libgrpp_shell_t * shell_A, double alpha_A, libgrpp_shell_t * shell_B, double alpha_B, double * rpp_origin, double rpp_alpha, double * rpp_matrix )

static

Integrals of the operator: e^{-ar^2}

Definition at line 345 of file grpp_type1_mcmurchie_davidson.c.

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libgrpp_evaluate_rpp_type1_mmd_n1_primitive_shell_pair()

void libgrpp_evaluate_rpp_type1_mmd_n1_primitive_shell_pair	(	libgrpp_shell_t *	shell_A,
		double	alpha_A,
		libgrpp_shell_t *	shell_B,
		double	alpha_B,
		double *	rpp_origin,
		double	rpp_alpha,
		double *	rpp_matrix )

Integrals of the operator: e^{-ar^2}/r

Definition at line 248 of file grpp_type1_mcmurchie_davidson.c.

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evaluate_rpp_type1_mmd_n0_primitive_shell_pair()

void evaluate_rpp_type1_mmd_n0_primitive_shell_pair ( libgrpp_shell_t * shell_A, double alpha_A, libgrpp_shell_t * shell_B, double alpha_B, double * rpp_origin, double rpp_alpha, double * rpp_matrix )

static

Integrals of the operator: e^{-ar^2}/r^2

Definition at line 152 of file grpp_type1_mcmurchie_davidson.c.

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setup_E_array()

void setup_E_array ( struct mmd_data * data, int L_A, int L_B )

static

Calculates E^{ij}_t coefficients in the MMD scheme.

Definition at line 528 of file grpp_type1_mcmurchie_davidson.c.

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setup_R_array()

void setup_R_array ( struct mmd_data * data, int L_A, int L_B )

static

Calculation of the R_{tuv}^N auxiliary integrals for the 1/r operator

Definition at line 422 of file grpp_type1_mcmurchie_davidson.c.

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setup_G_array()

void setup_G_array ( struct mmd_data * data, int L_A, int L_B )

static

Calculation of the R_{tuv}^N auxiliary integrals for the 1/r^2 operator

Definition at line 472 of file grpp_type1_mcmurchie_davidson.c.

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libgrpp_type1_integrals_mcmurchie_davidson_1978()

void libgrpp_type1_integrals_mcmurchie_davidson_1978	(	libgrpp_shell_t *	shell_A,
		libgrpp_shell_t *	shell_B,
		double *	origin_C,
		double	alpha_C,
		int	ecp_power,
		double *	rpp_matrix )

General interface for the McMurchie-Davidson algorithm for integrals over the radially local RPP operator.

Definition at line 101 of file grpp_type1_mcmurchie_davidson.c.

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