grpp_type1_mcmurchie_davidson.h File Reference

#include "libgrpp_types.h"

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Functions
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)

Function Documentation

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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