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 <stdlib.h>
      10             : #include <string.h>
      11             : 
      12             : #include "grid_basis_set.h"
      13             : 
      14             : /*******************************************************************************
      15             :  * \brief Allocates a basis set which can be passed to grid_create_task_list.
      16             :  *        See grid_task_list.h for details.
      17             :  * \author Ole Schuett
      18             :  ******************************************************************************/
      19       14559 : void grid_create_basis_set(const int nset, const int nsgf, const int maxco,
      20             :                            const int maxpgf, const int lmin[nset],
      21             :                            const int lmax[nset], const int npgf[nset],
      22             :                            const int nsgf_set[nset], const int first_sgf[nset],
      23       14559 :                            const double sphi[nsgf][maxco],
      24       14559 :                            const double zet[nset][maxpgf],
      25             :                            grid_basis_set **basis_set_out) {
      26             : 
      27       14559 :   grid_basis_set *basis_set = malloc(sizeof(grid_basis_set));
      28       14559 :   assert(basis_set != NULL);
      29             : 
      30       14559 :   basis_set->nset = nset;
      31       14559 :   basis_set->nsgf = nsgf;
      32       14559 :   basis_set->maxco = maxco;
      33       14559 :   basis_set->maxpgf = maxpgf;
      34             : 
      35       14559 :   size_t size = nset * sizeof(int);
      36       14559 :   basis_set->lmin = malloc(size);
      37       14559 :   assert(basis_set->lmin != NULL || size == 0);
      38       14559 :   basis_set->lmax = malloc(size);
      39       14559 :   assert(basis_set->lmax != NULL || size == 0);
      40       14559 :   basis_set->npgf = malloc(size);
      41       14559 :   assert(basis_set->npgf != NULL || size == 0);
      42       14559 :   basis_set->nsgf_set = malloc(size);
      43       14559 :   assert(basis_set->nsgf_set != NULL || size == 0);
      44       14559 :   basis_set->first_sgf = malloc(size);
      45       14559 :   assert(basis_set->first_sgf != NULL || size == 0);
      46       14559 :   if (size != 0) {
      47       14551 :     memcpy(basis_set->lmin, lmin, size);
      48       14551 :     memcpy(basis_set->lmax, lmax, size);
      49       14551 :     memcpy(basis_set->npgf, npgf, size);
      50       14551 :     memcpy(basis_set->nsgf_set, nsgf_set, size);
      51       14551 :     memcpy(basis_set->first_sgf, first_sgf, size);
      52             :   }
      53             : 
      54       14559 :   size = nsgf * maxco * sizeof(double);
      55       14559 :   basis_set->sphi = malloc(size);
      56       14559 :   assert(basis_set->sphi != NULL || size == 0);
      57       14559 :   if (size != 0) {
      58       14549 :     memcpy(basis_set->sphi, sphi, size);
      59             :   }
      60             : 
      61       14559 :   size = nset * maxpgf * sizeof(double);
      62       14559 :   basis_set->zet = malloc(size);
      63       14559 :   assert(basis_set->zet != NULL || size == 0);
      64       14559 :   if (size != 0) {
      65       14549 :     memcpy(basis_set->zet, zet, size);
      66             :   }
      67             : 
      68       14559 :   *basis_set_out = basis_set;
      69       14559 : }
      70             : 
      71             : /*******************************************************************************
      72             :  * \brief Deallocates given basis set.
      73             :  * \author Ole Schuett
      74             :  ******************************************************************************/
      75       14559 : void grid_free_basis_set(grid_basis_set *basis_set) {
      76       14559 :   free(basis_set->lmin);
      77       14559 :   free(basis_set->lmax);
      78       14559 :   free(basis_set->npgf);
      79       14559 :   free(basis_set->nsgf_set);
      80       14559 :   free(basis_set->first_sgf);
      81       14559 :   free(basis_set->sphi);
      82       14559 :   free(basis_set->zet);
      83       14559 :   free(basis_set);
      84       14559 : }
      85             : 
      86             : // EOF