grid_library.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_LIBRARY_H
#define GRID_LIBRARY_H
 
#ifdef __cplusplus
extern "C" {
#endif
 
#include "grid_constants.h"
#include "grid_sphere_cache.h"
#include <stdbool.h>
 
/*******************************************************************************
 * \brief Initializes the grid library.
 * \author Ole Schuett
 ******************************************************************************/
void grid_library_init(void);
 
/*******************************************************************************
 * \brief Finalizes the grid library.
 * \author Ole Schuett
 ******************************************************************************/
void grid_library_finalize(void);
 
/*******************************************************************************
 * \brief Configuration of the grid library.
 * \author Ole Schuett
 ******************************************************************************/
typedef struct {
  enum grid_backend
      backend;       // Selectes the backend to be used by the grid library.
  bool validate;     // When true the reference backend runs in shadow mode.
  bool apply_cutoff; // only important for the dgemm and gpu backends
} grid_library_config;
 
/*******************************************************************************
 * \brief Configures the grid library.
 * \author Ole Schuett
 ******************************************************************************/
void grid_library_set_config(const enum grid_backend backend,
                             const bool validate, const bool apply_cutoff);
 
/*******************************************************************************
 * \brief Returns the library config.
 * \author Ole Schuett
 ******************************************************************************/
grid_library_config grid_library_get_config(void);
 
/*******************************************************************************
 * \brief Prints statistics gathered by the grid library.
 * \author Ole Schuett
 ******************************************************************************/
void grid_library_print_stats(void (*mpi_sum_func)(long *, int), int mpi_comm,
                              void (*print_func)(char *, int), int output_unit);
 
/*******************************************************************************
 * \brief Various kernels provided by the grid library.
 * \author Ole Schuett
 ******************************************************************************/
enum grid_library_kernel {
  GRID_COLLOCATE_ORTHO = 0,
  GRID_INTEGRATE_ORTHO = 1,
  GRID_COLLOCATE_GENERAL = 2,
  GRID_INTEGRATE_GENERAL = 3,
};
 
/*******************************************************************************
 * \brief Returns a pointer to the thread local sphere cache.
 * \author Ole Schuett
 ******************************************************************************/
grid_sphere_cache *grid_library_get_sphere_cache(void);
 
/*******************************************************************************
 * \brief Adds given increment to counter specified by lp, backend, and kernel.
 * \author Ole Schuett
 ******************************************************************************/
void grid_library_counter_add(const int lp, const enum grid_backend backend,
                              const enum grid_library_kernel kern,
                              const int increment);
 
#ifdef __cplusplus
}
#endif
 
#endif // GRID_LIBRARY_H
 
// EOF