Line data    Source code

       1             : /*----------------------------------------------------------------------------*/
       2             : /*  CP2K: A general program to perform molecular dynamics simulations         */
       3             : /*  Copyright 2000-2024 CP2K developers group <https://cp2k.org>              */
       4             : /*                                                                            */
       5             : /*  SPDX-License-Identifier: BSD-3-Clause                                     */
       6             : /*----------------------------------------------------------------------------*/
       7             : 
       8             : #define GRID_DO_COLLOCATE 1
       9             : #include "grid_ref_collocate.h"
      10             : #include "../common/grid_common.h"
      11             : #include "grid_ref_collint.h"
      12             : #include "grid_ref_prepare_pab.h"
      13             : 
      14             : /*******************************************************************************
      15             :  * \brief Collocates a single product of primitiv Gaussians.
      16             :  *        See grid_ref_collocate.h for details.
      17             :  * \author Ole Schuett
      18             :  ******************************************************************************/
      19        7862 : void grid_ref_collocate_pgf_product(
      20             :     const bool orthorhombic, const int border_mask, const enum grid_func func,
      21             :     const int la_max, const int la_min, const int lb_max, const int lb_min,
      22             :     const double zeta, const double zetb, const double rscale,
      23             :     const double dh[3][3], const double dh_inv[3][3], const double ra[3],
      24             :     const double rab[3], const int npts_global[3], const int npts_local[3],
      25             :     const int shift_local[3], const int border_width[3], const double radius,
      26             :     const int o1, const int o2, const int n1, const int n2,
      27        7862 :     const double pab[n2][n1], double *grid) {
      28             : 
      29        7862 :   int la_min_diff, la_max_diff, lb_min_diff, lb_max_diff;
      30        7862 :   grid_ref_prepare_get_ldiffs(func, &la_min_diff, &la_max_diff, &lb_min_diff,
      31             :                               &lb_max_diff);
      32             : 
      33        7862 :   const int la_min_cab = imax(la_min + la_min_diff, 0);
      34        7862 :   const int lb_min_cab = imax(lb_min + lb_min_diff, 0);
      35        7862 :   const int la_max_cab = la_max + la_max_diff;
      36        7862 :   const int lb_max_cab = lb_max + lb_max_diff;
      37        7862 :   const int n1_cab = ncoset(la_max_cab);
      38        7862 :   const int n2_cab = ncoset(lb_max_cab);
      39             : 
      40        7862 :   const size_t cab_size = n2_cab * n1_cab;
      41        7862 :   double cab[cab_size];
      42        7862 :   memset(cab, 0, cab_size * sizeof(double));
      43             : 
      44        7862 :   grid_ref_prepare_pab(func, o1, o2, la_max, la_min, lb_max, lb_min, zeta, zetb,
      45        7862 :                        n1, n2, pab, n1_cab, n2_cab, (double(*)[n1_cab])cab);
      46        7862 :   cab_to_grid(orthorhombic, border_mask, la_max_cab, la_min_cab, lb_max_cab,
      47             :               lb_min_cab, zeta, zetb, rscale, dh, dh_inv, ra, rab, npts_global,
      48             :               npts_local, shift_local, border_width, radius, cab, grid);
      49        7862 : }
      50             : 
      51             : // EOF