Line data    Source code

       1              : /*----------------------------------------------------------------------------*/
       2              : /*  CP2K: A general program to perform molecular dynamics simulations         */
       3              : /*  Copyright 2000-2025 CP2K developers group <https://cp2k.org>              */
       4              : /*                                                                            */
       5              : /*  SPDX-License-Identifier: BSD-3-Clause                                     */
       6              : /*----------------------------------------------------------------------------*/
       7              : 
       8              : #include <assert.h>
       9              : #include <stdio.h>
      10              : #include <stdlib.h>
      11              : 
      12              : #include "../common/grid_common.h"
      13              : #include "grid_cpu_prepare_pab.h"
      14              : 
      15              : /*******************************************************************************
      16              :  * \brief Cab matrix container to be passed through prepare_pab to cab_add.
      17              :  * \author Ole Schuett
      18              :  ******************************************************************************/
      19              : typedef struct {
      20              :   double *data;
      21              :   const int n1;
      22              : } cab_store;
      23              : 
      24              : /*******************************************************************************
      25              :  * \brief Adds given value to matrix element cab[idx(b)][idx(a)].
      26              :  * \author Ole Schuett
      27              :  ******************************************************************************/
      28   1432608170 : static inline void cab_add(cab_store *cab, const orbital a, const orbital b,
      29              :                            const double value) {
      30   1432608170 :   cab->data[idx(b) * cab->n1 + idx(a)] += value;
      31   1432608170 : }
      32              : 
      33              : #include "../common/grid_prepare_pab.h"
      34              : 
      35              : /*******************************************************************************
      36              :  * \brief Returns block size changes due to transformation grid_prepare_pab.
      37              :  * \author Ole Schuett
      38              :  ******************************************************************************/
      39     90380180 : void grid_cpu_prepare_get_ldiffs(const enum grid_func func, int *la_min_diff,
      40              :                                  int *la_max_diff, int *lb_min_diff,
      41              :                                  int *lb_max_diff) {
      42     90380180 :   const prepare_ldiffs ldiffs = prepare_get_ldiffs(func);
      43     90380180 :   *la_min_diff = ldiffs.la_min_diff;
      44     90380180 :   *la_max_diff = ldiffs.la_max_diff;
      45     90380180 :   *lb_min_diff = ldiffs.lb_min_diff;
      46     90380180 :   *lb_max_diff = ldiffs.lb_max_diff;
      47     90380180 : }
      48              : 
      49              : /*******************************************************************************
      50              :  * \brief Selects and transforms a sub-block of the given density matrix block.
      51              :  *        See grid_cpu_prepare_pab.h for details.
      52              :  * \author Ole Schuett
      53              :  ******************************************************************************/
      54     90380180 : void grid_cpu_prepare_pab(const enum grid_func func, const int o1, const int o2,
      55              :                           const int la_max, const int la_min, const int lb_max,
      56              :                           const int lb_min, const double zeta,
      57              :                           const double zetb, const int n1, const int n2,
      58     90380180 :                           const double pab[n2][n1], const int n1_prep,
      59              :                           const int n2_prep,
      60     90380180 :                           double pab_prep[n2_prep][n1_prep]) {
      61              : 
      62     90380180 :   cab_store cab = {.data = (double *)pab_prep, .n1 = n1_prep};
      63              : 
      64    242440305 :   for (int lxa = 0; lxa <= la_max; lxa++) {
      65    427778818 :     for (int lxb = 0; lxb <= lb_max; lxb++) {
      66    702852605 :       for (int lya = 0; lya <= la_max - lxa; lya++) {
      67   1108213911 :         for (int lyb = 0; lyb <= lb_max - lxb; lyb++) {
      68    681079999 :           const int lza_start = imax(la_min - lxa - lya, 0);
      69   1579583762 :           for (int lza = lza_start; lza <= la_max - lxa - lya; lza++) {
      70    898503763 :             const int lzb_start = imax(lb_min - lxb - lyb, 0);
      71   2132869132 :             for (int lzb = lzb_start; lzb <= lb_max - lxb - lyb; lzb++) {
      72   1234365369 :               const orbital a = {{lxa, lya, lza}};
      73   1234365369 :               const orbital b = {{lxb, lyb, lzb}};
      74   1234365369 :               const double pab_val = pab[o2 + idx(b)][o1 + idx(a)];
      75   1234365369 :               prepare_pab(func, a, b, zeta, zetb, pab_val, &cab);
      76              :             }
      77              :           }
      78              :         }
      79              :       }
      80              :     }
      81              :   }
      82     90380180 : }
      83              : 
      84              : // EOF