grpp_full_grpp_integrals.c File Reference

#include "libgrpp.h"
#include <assert.h>
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include "grpp_utils.h"

Go to the source code of this file.

Functions
void	libgrpp_full_grpp_integrals (libgrpp_shell_t *shell_A, libgrpp_shell_t *shell_B, libgrpp_grpp_t *grpp_operator, double *grpp_origin, double *arep_matrix, double *so_x_matrix, double *so_y_matrix, double *so_z_matrix)

Function Documentation

libgrpp_full_grpp_integrals()

void libgrpp_full_grpp_integrals	(	libgrpp_shell_t *	shell_A,
		libgrpp_shell_t *	shell_B,
		libgrpp_grpp_t *	grpp_operator,
		double *	grpp_origin,
		double *	arep_matrix,
		double *	so_x_matrix,
		double *	so_y_matrix,
		double *	so_z_matrix
	)

Evaluates integrals over the full GRPP operator consisting of three parts:

• scalar relativistic (local)
• scalar relativistic (semi-local)
• effective spin-orbit (semi-local)
• outercore potentials (non-local)

See libgrpp.h for the definition of the libgrpp_grpp_t structure.

Definition at line 33 of file grpp_full_grpp_integrals.c.

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