grid_dgemm_collocation_integration.c

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/*----------------------------------------------------------------------------*/
/*  CP2K: A general program to perform molecular dynamics simulations         */
/*  Copyright 2000-2025 CP2K developers group <https://cp2k.org>              */
/*                                                                            */
/*  SPDX-License-Identifier: BSD-3-Clause                                     */
/*----------------------------------------------------------------------------*/
 
#include <assert.h>
#include <stdbool.h>
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include <unistd.h>
 
#include "../common/grid_common.h"
#include "grid_dgemm_collocation_integration.h"
#include "grid_dgemm_non_orthorombic_corrections.h"
#include "grid_dgemm_tensor_local.h"
#include "grid_dgemm_utils.h"
 
struct collocation_integration_ *collocate_create_handle(void) {
  struct collocation_integration_ *handle =
      malloc(sizeof(struct collocation_integration_));
  assert(handle != NULL);
  memset(handle, 0, sizeof(struct collocation_integration_));
 
  handle->alpha.alloc_size_ = 8192;
  handle->coef.alloc_size_ = 1024;
  handle->pol.alloc_size_ = 1024;
  /* it is a cube of size 32 x 32 x 32 */
  handle->cube.alloc_size_ = 32768;
 
  handle->cube_alloc_size = realloc_tensor(&handle->cube);
  handle->alpha_alloc_size = realloc_tensor(&handle->alpha);
  handle->coef_alloc_size = realloc_tensor(&handle->coef);
  handle->pol_alloc_size = realloc_tensor(&handle->pol);
 
  handle->scratch = malloc(32768 * sizeof(double));
  assert(handle->scratch != NULL);
  handle->scratch_alloc_size = 32768;
  handle->T_alloc_size = 8192;
  handle->W_alloc_size = 2048;
  handle->blockDim[0] = 5;
  handle->blockDim[1] = 5;
  handle->blockDim[2] = 5;
  handle->device_id = (int *)malloc(sizeof(double) * 12);
  assert(handle->device_id != NULL);
  handle->number_of_devices = 1;
 
  /* to suppress when we remove the spherical cutoff */
  handle->map = (int **)malloc(3 * sizeof(int *));
  assert(handle->map != NULL);
  handle->map[0] = (int *)malloc(sizeof(int) * 512 * 3);
  assert(handle->map[0] != NULL);
  handle->map[1] = handle->map[0] + 512;
  handle->map[2] = handle->map[1] + 512;
  handle->cmax = 512 * 3;
  return handle;
}
 
void collocate_destroy_handle(void *gaussian_handle) {
  struct collocation_integration_ *handle =
      (struct collocation_integration_ *)gaussian_handle;
  if (handle->Exp.data)
    free(handle->Exp.data);
 
  if (handle->grid.data)
    free(handle->grid.data);
 
  free(handle->scratch);
  free(handle->pol.data);
  free(handle->cube.data);
  free(handle->alpha.data);
  free(handle->coef.data);
  free(handle->blocks_coordinates.data);
  handle->alpha.data = NULL;
  handle->coef.data = NULL;
  handle->blocks_coordinates.data = NULL;
  free(handle->device_id);
  free(handle->map[0]);
  free(handle->map);
  free(handle);
 
  handle = NULL;
}
 
void initialize_W_and_T(collocation_integration *const handler,
                        const tensor *cube, const tensor *coef) {
  size_t tmp1 = compute_memory_space_tensor_3(coef->size[0] /* alpha */,
                                              coef->size[1] /* gamma */,
                                              cube->size[1] /* j */);
 
  size_t tmp2 = compute_memory_space_tensor_3(
      coef->size[0] /* gamma */, cube->size[1] /* j */, cube->size[2] /* i */);
 
  const size_t mem_alloc_size_ =
      imax(imax(tmp1 + tmp2, cube->alloc_size_), coef->alloc_size_);
 
  handler->T_alloc_size = tmp1;
  handler->W_alloc_size = tmp2;
 
  if ((mem_alloc_size_ > handler->scratch_alloc_size) ||
      (handler->scratch == NULL)) {
    handler->scratch_alloc_size = mem_alloc_size_;
 
    if (handler->scratch)
      free(handler->scratch);
    handler->scratch = malloc(sizeof(double) * handler->scratch_alloc_size);
    assert(handler->scratch != NULL);
  }
}
 
void initialize_W_and_T_integrate(collocation_integration *const handler,
                                  const int num_block, const tensor *coef,
                                  const tensor *block) {
  /* T */
  size_t tmp1 = compute_memory_space_tensor_4(num_block, block->size[0] /* k */,
                                              block->size[1] /* j */,
                                              coef->size[1] /* alpha */);
 
  /* W */
  size_t tmp2 = compute_memory_space_tensor_4(num_block, block->size[1] /* j */,
                                              coef->size[1] /* alpha */,
                                              coef->size[2] /* gamma */);
 
  const size_t mem_alloc_size_ = tmp1 + tmp2;
 
  handler->T_alloc_size = tmp1;
  handler->W_alloc_size = tmp2;
 
  if ((mem_alloc_size_ > handler->scratch_alloc_size) ||
      (handler->scratch == NULL)) {
    handler->scratch_alloc_size = mem_alloc_size_;
 
    if (handler->scratch)
      free(handler->scratch);
    handler->scratch = malloc(sizeof(double) * handler->scratch_alloc_size);
    assert(handler->scratch != NULL);
  }
}
 
void initialize_basis_vectors(collocation_integration *const handler,
                              const double dh[3][3],
                              const double dh_inv[3][3]) {
  handler->dh[0][0] = dh[0][0];
  handler->dh[0][1] = dh[0][1];
  handler->dh[0][2] = dh[0][2];
  handler->dh[1][0] = dh[1][0];
  handler->dh[1][1] = dh[1][1];
  handler->dh[1][2] = dh[1][2];
  handler->dh[2][0] = dh[2][0];
  handler->dh[2][1] = dh[2][1];
  handler->dh[2][2] = dh[2][2];
 
  handler->dh_inv[0][0] = dh_inv[0][0];
  handler->dh_inv[0][1] = dh_inv[0][1];
  handler->dh_inv[0][2] = dh_inv[0][2];
  handler->dh_inv[1][0] = dh_inv[1][0];
  handler->dh_inv[1][1] = dh_inv[1][1];
  handler->dh_inv[1][2] = dh_inv[1][2];
  handler->dh_inv[2][0] = dh_inv[2][0];
  handler->dh_inv[2][1] = dh_inv[2][1];
  handler->dh_inv[2][2] = dh_inv[2][2];
 
  /* Only used when we are in the non  orthorombic case */
  handler->dx[2] = handler->dh[0][0] * handler->dh[0][0] +
                   handler->dh[0][1] * handler->dh[0][1] +
                   handler->dh[0][2] * handler->dh[0][2];
  handler->dx[1] = handler->dh[1][0] * handler->dh[1][0] +
                   handler->dh[1][1] * handler->dh[1][1] +
                   handler->dh[1][2] * handler->dh[1][2];
  handler->dx[0] = handler->dh[2][0] * handler->dh[2][0] +
                   handler->dh[2][1] * handler->dh[2][1] +
                   handler->dh[2][2] * handler->dh[2][2];
}