grid_dgemm_coefficients.h

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/*----------------------------------------------------------------------------*/
/*  CP2K: A general program to perform molecular dynamics simulations         */
/*  Copyright 2000-2024 CP2K developers group <https://cp2k.org>              */
/*                                                                            */
/*  SPDX-License-Identifier: BSD-3-Clause                                     */
/*----------------------------------------------------------------------------*/
 
#ifndef GRID_DGEMM_COEFFICIENTS_H
#define GRID_DGEMM_COEFFICIENTS_H
#include <stdbool.h>
#include <string.h>
 
#include "../common/grid_common.h"
#include "grid_dgemm_utils.h"
 
// *****************************************************************************
extern void grid_prepare_alpha_dgemm(const double ra[3], const double rb[3],
                                     const double rp[3], const int *lmax,
                                     tensor *alpha);
 
extern void grid_compute_coefficients_dgemm(const int *const lmin,
                                            const int *const lmax, const int lp,
                                            const double prefactor,
                                            const tensor *const alpha,
                                            const tensor *const pab,
                                            tensor *coef_xyz);
 
extern void compute_compact_polynomial_coefficients(
    const tensor *coef, const int *coef_offset_, const int *lmin,
    const int *lmax, const double *ra, const double *rb, const double *rab,
    const double prefactor, tensor *co);
 
extern void grid_transform_coef_xyz_to_ijk(const double dh[3][3],
                                           const tensor *coef_xyz);
 
extern void grid_transform_coef_jik_to_yxz(const double dh[3][3],
                                           const tensor *coef_xyz);
extern void transform_triangular_to_xyz(const double *const coef_xyz,
                                        tensor *const coef);
extern void transform_xyz_to_triangular(const tensor *const coef,
                                        double *const coef_xyz);
extern void transform_yxz_to_triangular(const tensor *const coef,
                                        double *const coef_xyz);
extern void
grid_transform_coef_ijk_to_xyz_cp2k(const int lp, const double dh[3][3],
                                    const double *__restrict coef_ijk,
                                    double *__restrict coef_xyz);
 
extern void
grid_compute_vab(const int *const lmin, const int *const lmax, const int lp,
                 const double prefactor,
                 const tensor *const alpha, // [3][lb_max+1][la_max+1][lp+1]
                 const tensor *const coef_xyz, tensor *pab);
#endif