grpp_radial_type1_integral.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 LIBGRPP_RADIAL_TYPE1_INTEGRAL_H
#define LIBGRPP_RADIAL_TYPE1_INTEGRAL_H
 
#include "libgrpp.h"
 
typedef struct {
  int lambda_max;
  int n_max;
  double *radial_integrals;
} radial_type1_table_t;
 
radial_type1_table_t *libgrpp_tabulate_radial_type1_integrals(
    int lambda_max, int n_max, double CA_2, double CB_2, double alpha_A,
    double alpha_B, double k, double prefactor,
    double (*potential)(double r, void *params), void *potential_params);
 
void libgrpp_delete_radial_type1_integrals(radial_type1_table_t *table);
 
double libgrpp_get_radial_type1_integral(radial_type1_table_t *table,
                                         int lambda, int n);
 
#endif // LIBGRPP_RADIAL_TYPE1_INTEGRAL_H