grid_ref_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_REF_TASK_LIST_H
#define GRID_REF_TASK_LIST_H
 
#include <stdbool.h>
 
#include "../../offload/offload_buffer.h"
#include "../common/grid_basis_set.h"
#include "../common/grid_constants.h"
 
/*******************************************************************************
 * \brief Internal representation of a task.
 * \author Ole Schuett
 ******************************************************************************/
typedef struct {
  int level;
  int iatom;
  int jatom;
  int iset;
  int jset;
  int ipgf;
  int jpgf;
  int border_mask;
  int block_num;
  double radius;
  double rab[3];
} grid_ref_task;
 
/*******************************************************************************
 * \brief Internal representation of a grid layout.
 * \author Ole Schuett
 ******************************************************************************/
typedef struct {
  int npts_global[3];
  int npts_local[3];
  int shift_local[3];
  int border_width[3];
  double dh[3][3];
  double dh_inv[3][3];
} grid_ref_layout;
 
/*******************************************************************************
 * \brief Internal representation of a task list.
 * \author Ole Schuett
 ******************************************************************************/
typedef struct {
  bool orthorhombic;
  int ntasks;
  int nlevels;
  int natoms;
  int nkinds;
  int nblocks;
  int *block_offsets;
  double *atom_positions;
  int *atom_kinds;
  grid_basis_set **basis_sets;
  grid_ref_task *tasks;
  grid_ref_layout *layouts;
  int *first_level_block_task;
  int *last_level_block_task;
  int maxco;
  double **threadlocals;
  size_t *threadlocal_sizes;
} grid_ref_task_list;
 
/*******************************************************************************
 * \brief Allocates a task list for the reference backend.
 *        See grid_task_list.h for details.
 * \author Ole Schuett
 ******************************************************************************/
void grid_ref_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_ref_task_list **task_list);
 
/*******************************************************************************
 * \brief Deallocates given task list, basis_sets have to be freed separately.
 * \author Ole Schuett
 ******************************************************************************/
void grid_ref_free_task_list(grid_ref_task_list *task_list);
 
/*******************************************************************************
 * \brief Collocate all tasks of in given list onto given grids.
 *        See grid_task_list.h for details.
 * \author Ole Schuett
 ******************************************************************************/
void grid_ref_collocate_task_list(const grid_ref_task_list *task_list,
                                  const enum grid_func func, const int nlevels,
                                  const offload_buffer *pab_blocks,
                                  offload_buffer *grids[nlevels]);
 
/*******************************************************************************
 * \brief Integrate all tasks of in given list from given grids.
 *        See grid_task_list.h for details.
 * \author Ole Schuett
 ******************************************************************************/
void grid_ref_integrate_task_list(
    const grid_ref_task_list *task_list, const bool compute_tau,
    const int natoms, const int nlevels, const offload_buffer *pab_blocks,
    const offload_buffer *grids[nlevels], offload_buffer *hab_blocks,
    double forces[natoms][3], double virial[3][3]);
 
#endif
 
// EOF