grpp_type1_mcmurchie_davidson.h

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/*----------------------------------------------------------------------------*/
/*  CP2K: A general program to perform molecular dynamics simulations         */
/*  Copyright 2000-2025 CP2K developers group <https://cp2k.org>              */
/*                                                                            */
/*  SPDX-License-Identifier: MIT                                              */
/*----------------------------------------------------------------------------*/
 
/*
 *  libgrpp - a library for the evaluation of integrals over
 *            generalized relativistic pseudopotentials.
 *
 *  Copyright (C) 2021-2023 Alexander Oleynichenko
 */
 
#ifndef __TYPE1_MCMURCHIE_DAVIDSON_H__
#define __TYPE1_MCMURCHIE_DAVIDSON_H__
 
#include "libgrpp_types.h"
 
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);
 
#endif // TYPE1_MCMURCHIE_DAVIDSON_H