grid_gpu_task_list.h

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/*----------------------------------------------------------------------------*/
/*  CP2K: A general program to perform molecular dynamics simulations         */
/*  Copyright 2000-2026 CP2K developers group <https://cp2k.org>              */
/*                                                                            */
/*  SPDX-License-Identifier: BSD-3-Clause                                     */
/*----------------------------------------------------------------------------*/
#ifndef GRID_GPU_TASK_LIST_H
#define GRID_GPU_TASK_LIST_H
 
#include <stdbool.h>
 
#ifdef __cplusplus
extern "C" {
#endif
 
#include "../../offload/offload_buffer.h"
#include "../common/grid_basis_set.h"
#include "../common/grid_constants.h"
 
typedef void grid_gpu_task_list;
/*******************************************************************************
 * \brief Allocates a task list for the GPU backend.
 *        See grid_task_list.h for details.
 ******************************************************************************/
void grid_gpu_create_task_list(
    const bool ortho, const int ntasks, const int nlevels, const int natoms,
    const int nkinds, const int nblocks, const int *block_offsets,
    const double *atom_positions, const int *atom_kinds,
    const grid_basis_set **basis_sets, const int *level_list,
    const int *iatom_list, const int *jatom_list, const int *iset_list,
    const int *jset_list, const int *ipgf_list, const int *jpgf_list,
    const int *border_mask_list, const int *block_num_list,
    const double *radius_list, const double *rab_list, const int *npts_global,
    const int *npts_local, const int *shift_local, const int *border_width,
    const double *dh, const double *dh_inv, grid_gpu_task_list **ptr);
/*******************************************************************************
 * \brief Deallocates given task list, basis_sets have to be freed separately.
 ******************************************************************************/
void grid_gpu_free_task_list(grid_gpu_task_list *ptr);
 
/*******************************************************************************
 * \brief Collocate all tasks of in given list onto given grids.
 *        See grid_task_list.h for details.
 ******************************************************************************/
void grid_gpu_collocate_task_list(const grid_gpu_task_list *ptr,
                                  const enum grid_func func, const int nlevels,
                                  const offload_buffer *pab_blocks,
                                  offload_buffer **grids);
 
/*******************************************************************************
 * \brief Integrate all tasks of in given list onto given grids.
 *        See grid_task_list.h for details.
 ******************************************************************************/
void grid_gpu_integrate_task_list(const grid_gpu_task_list *ptr,
                                  const bool compute_tau, const int nlevels,
                                  const offload_buffer *pab_blocks,
                                  const offload_buffer **grids,
                                  offload_buffer *hab_blocks, double *forces,
                                  double *virial);
#ifdef __cplusplus
}
#endif
 
#endif