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             : #include <assert.h>
       9             : #include <limits.h>
      10             : #include <math.h>
      11             : #include <stdio.h>
      12             : #include <stdlib.h>
      13             : #include <string.h>
      14             : 
      15             : #define GRID_DO_COLLOCATE 0
      16             : #include "../common/grid_common.h"
      17             : #include "grid_ref_collint.h"
      18             : #include "grid_ref_integrate.h"
      19             : 
      20             : /*******************************************************************************
      21             :  * \brief Cab matrix container to be passed through get_force/virial to cab_get.
      22             :  * \author Ole Schuett
      23             :  ******************************************************************************/
      24             : typedef struct {
      25             :   const double *data;
      26             :   const int m1;
      27             : } cab_store;
      28             : 
      29             : /*******************************************************************************
      30             :  * \brief Returns matrix element cab[idx(b)][idx(a)].
      31             :  * \author Ole Schuett
      32             :  ******************************************************************************/
      33      526656 : static inline double cab_get(const cab_store *cab, const orbital a,
      34             :                              const orbital b) {
      35      526656 :   return cab->data[idx(b) * cab->m1 + idx(a)];
      36             : }
      37             : 
      38             : #include "../common/grid_process_vab.h"
      39             : 
      40             : /*******************************************************************************
      41             :  * \brief Integrates a single task. See grid_ref_integrate.h for details.
      42             :  * \author Ole Schuett
      43             :  ******************************************************************************/
      44        6306 : void grid_ref_integrate_pgf_product(
      45             :     const bool orthorhombic, const bool compute_tau, const int border_mask,
      46             :     const int la_max, const int la_min, const int lb_max, const int lb_min,
      47             :     const double zeta, const double zetb, const double dh[3][3],
      48             :     const double dh_inv[3][3], const double ra[3], const double rab[3],
      49             :     const int npts_global[3], const int npts_local[3], const int shift_local[3],
      50             :     const int border_width[3], const double radius, const int o1, const int o2,
      51        6306 :     const int n1, const int n2, const double *grid, double hab[n2][n1],
      52             :     const double pab[n2][n1], double forces[2][3], double virials[2][3][3],
      53             :     double hdab[n2][n1][3], double hadb[n2][n1][3],
      54        6306 :     double a_hdab[n2][n1][3][3]) {
      55             : 
      56        6306 :   const bool calculate_forces = (forces != NULL || hdab != NULL);
      57        6306 :   const bool calculate_virial = (virials != NULL || a_hdab != NULL);
      58        6306 :   assert(!calculate_virial || calculate_forces);
      59        6306 :   const process_ldiffs ldiffs =
      60        6306 :       process_get_ldiffs(calculate_forces, calculate_virial, compute_tau);
      61        6306 :   int la_max_local = la_max + ldiffs.la_max_diff;
      62        6306 :   int lb_max_local = lb_max + ldiffs.lb_max_diff;
      63        6306 :   int la_min_local = imax(0, la_min + ldiffs.la_min_diff);
      64        6306 :   int lb_min_local = imax(0, lb_min + ldiffs.lb_min_diff);
      65             : 
      66        6306 :   const int m1 = ncoset(la_max_local);
      67        6306 :   const int m2 = ncoset(lb_max_local);
      68        6306 :   double cab[m2 * m1];
      69        6306 :   memset(cab, 0, m2 * m1 * sizeof(double));
      70             : 
      71        6306 :   const cab_store cab_obj = {.data = cab, .m1 = m1};
      72             : 
      73        6306 :   const double rscale = 1.0; // TODO: remove rscale from cab_to_grid
      74        6306 :   cab_to_grid(orthorhombic, border_mask, la_max_local, la_min_local,
      75             :               lb_max_local, lb_min_local, zeta, zetb, rscale, dh, dh_inv, ra,
      76             :               rab, npts_global, npts_local, shift_local, border_width, radius,
      77             :               cab, grid);
      78             : 
      79             :   //  cab contains all the information needed to find the elements of hab
      80             :   //  and optionally of derivatives of these elements
      81       18720 :   for (int la = la_min; la <= la_max; la++) {
      82       31332 :     for (int ax = 0; ax <= la; ax++) {
      83       44538 :       for (int ay = 0; ay <= la - ax; ay++) {
      84       25620 :         const int az = la - ax - ay;
      85       25620 :         const orbital a = {{ax, ay, az}};
      86       76032 :         for (int lb = lb_min; lb <= lb_max; lb++) {
      87      127272 :           for (int bx = 0; bx <= lb; bx++) {
      88      180996 :             for (int by = 0; by <= lb - bx; by++) {
      89      104136 :               const int bz = lb - bx - by;
      90      104136 :               const orbital b = {{bx, by, bz}};
      91             : 
      92             :               // Update hab block.
      93      104136 :               hab[o2 + idx(b)][o1 + idx(a)] +=
      94      104136 :                   get_hab(a, b, zeta, zetb, &cab_obj, compute_tau);
      95             : 
      96             :               // Update forces.
      97      104136 :               if (forces != NULL) {
      98       28168 :                 const double pabval = pab[o2 + idx(b)][o1 + idx(a)];
      99      112672 :                 for (int i = 0; i < 3; i++) {
     100       84504 :                   forces[0][i] += pabval * get_force_a(a, b, i, zeta, zetb,
     101             :                                                        &cab_obj, compute_tau);
     102       84504 :                   forces[1][i] += pabval * get_force_b(a, b, i, zeta, zetb, rab,
     103             :                                                        &cab_obj, compute_tau);
     104             :                 }
     105             :               }
     106             : 
     107             :               // Update virials.
     108      104136 :               if (virials != NULL) {
     109           0 :                 const double pabval = pab[o2 + idx(b)][o1 + idx(a)];
     110           0 :                 for (int i = 0; i < 3; i++) {
     111           0 :                   for (int j = 0; j < 3; j++) {
     112           0 :                     virials[0][i][j] +=
     113           0 :                         pabval * get_virial_a(a, b, i, j, zeta, zetb, &cab_obj,
     114             :                                               compute_tau);
     115           0 :                     virials[1][i][j] +=
     116           0 :                         pabval * get_virial_b(a, b, i, j, zeta, zetb, rab,
     117             :                                               &cab_obj, compute_tau);
     118             :                   }
     119             :                 }
     120             :               }
     121             : 
     122             :               // Update hdab, hadb, and a_hdab (not used in batch mode).
     123      104136 :               if (hdab != NULL) {
     124           0 :                 assert(!compute_tau);
     125           0 :                 for (int i = 0; i < 3; i++) {
     126           0 :                   hdab[o2 + idx(b)][o1 + idx(a)][i] +=
     127           0 :                       get_force_a(a, b, i, zeta, zetb, &cab_obj, false);
     128             :                 }
     129             :               }
     130      104136 :               if (hadb != NULL) {
     131           0 :                 assert(!compute_tau);
     132           0 :                 for (int i = 0; i < 3; i++) {
     133           0 :                   hadb[o2 + idx(b)][o1 + idx(a)][i] +=
     134           0 :                       get_force_b(a, b, i, zeta, zetb, rab, &cab_obj, false);
     135             :                 }
     136             :               }
     137      104136 :               if (a_hdab != NULL) {
     138           0 :                 assert(!compute_tau);
     139           0 :                 for (int i = 0; i < 3; i++) {
     140           0 :                   for (int j = 0; j < 3; j++) {
     141           0 :                     a_hdab[o2 + idx(b)][o1 + idx(a)][i][j] +=
     142           0 :                         get_virial_a(a, b, i, j, zeta, zetb, &cab_obj, false);
     143             :                   }
     144             :                 }
     145             :               }
     146             :             }
     147             :           }
     148             :         }
     149             :       }
     150             :     }
     151             :   }
     152        6306 : }
     153             : 
     154             : // EOF