grid_dgemm_task_list.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_TASK_LIST_H
#define GRID_DGEMM_TASK_LIST_H
 
#include "../../offload/offload_buffer.h"
#include "../common/grid_basis_set.h"
#include "../common/grid_constants.h"
#include <stdbool.h>
 
/*******************************************************************************
 * \brief opaque pointer hidding the internal representation of the structure.
 * It is not needed to know what exact structure for the public interface.
 * Equivalent to private member in c++ class
 ******************************************************************************/
typedef struct grid_context_ grid_dgemm_task_list;
 
/*******************************************************************************
 * \brief Allocates a task list for the dgemm backend.
 *        See grid_task_list.h for details.
 ******************************************************************************/
void grid_dgemm_create_task_list(
    const bool orthorhombic, const int ntasks, const int nlevels,
    const int natoms, const int nkinds, const int nblocks,
    const int block_offsets[nblocks], const double atom_positions[natoms][3],
    const int atom_kinds[natoms], const grid_basis_set *basis_sets[nkinds],
    const int level_list[ntasks], const int iatom_list[ntasks],
    const int jatom_list[ntasks], const int iset_list[ntasks],
    const int jset_list[ntasks], const int ipgf_list[ntasks],
    const int jpgf_list[ntasks], const int border_mask_list[ntasks],
    const int block_num_list[ntasks], const double radius_list[ntasks],
    const double rab_list[ntasks][3], const int npts_global[nlevels][3],
    const int npts_local[nlevels][3], const int shift_local[nlevels][3],
    const int border_width[nlevels][3], const double dh[nlevels][3][3],
    const double dh_inv[nlevels][3][3], grid_dgemm_task_list **task_list);
 
/*******************************************************************************
 * \brief Deallocates given task list, basis_sets have to be freed separately.
 ******************************************************************************/
void grid_dgemm_free_task_list(grid_dgemm_task_list *task_list);
 
/*******************************************************************************
 * \brief Collocate all tasks of in given list onto given grids.
 *        See grid_task_list.h for details.
 ******************************************************************************/
void grid_dgemm_collocate_task_list(grid_dgemm_task_list *const task_list,
                                    const enum grid_func func,
                                    const int nlevels,
                                    const offload_buffer *pab_blocks,
                                    offload_buffer *grids[nlevels]);
 
void grid_dgemm_integrate_task_list(void *const ptr, const bool compute_tau,
                                    const int natoms, const int nlevels,
                                    const offload_buffer *const pab_blocks,
                                    const offload_buffer *grids[nlevels],
                                    offload_buffer *hab_blocks,
                                    double forces[natoms][3],
                                    double virial[3][3]);
 
#endif