Esempi in C++ (Cpp) per kpt_get_point_group_reciprocal

Esempio n. 1

File: spglib.c Progetto: nfh/phonopy

/*---------*/
static int get_ir_reciprocal_mesh(int grid_address[][3],
				  int map[],
				  const int mesh[3],
				  const int is_shift[3],
				  const int is_time_reversal,
				  SPGCONST double lattice[3][3],
				  SPGCONST double position[][3],
				  const int types[],
				  const int num_atom,
				  const double symprec)
{
  SpglibDataset *dataset;
  int num_ir, i;
  MatINT *rotations, *rot_reciprocal;


  dataset = get_dataset(lattice,
			position,
			types,
			num_atom,
			0,
			symprec);

  if ((rotations = mat_alloc_MatINT(dataset->n_operations)) == NULL) {
    spg_free_dataset(dataset);
    return 0;
  }

  for (i = 0; i < dataset->n_operations; i++) {
    mat_copy_matrix_i3(rotations->mat[i], dataset->rotations[i]);
  }
  rot_reciprocal = kpt_get_point_group_reciprocal(rotations, is_time_reversal);
  num_ir = kpt_get_irreducible_reciprocal_mesh(grid_address,
					       map,
					       mesh,
					       is_shift,
					       rot_reciprocal);
  mat_free_MatINT(rot_reciprocal);
  mat_free_MatINT(rotations);
  spg_free_dataset(dataset);
  return num_ir;
}

Esempio n. 2

File: triplet_kpoint.c Progetto: chueter/phonopy

int tpk_get_ir_triplets_at_q(int map_triplets[],
			     int map_q[],
			     int grid_address[][3],
			     const int grid_point,
			     const int mesh[3],
			     const int is_time_reversal,
			     const MatINT * rotations)
{
  int num_ir;
  MatINT *rot_reciprocal;

  rot_reciprocal = kpt_get_point_group_reciprocal(rotations, is_time_reversal);
  num_ir = get_ir_triplets_at_q(map_triplets,
				map_q,
				grid_address,
				grid_point,
				mesh,
				rot_reciprocal);
  mat_free_MatINT(rot_reciprocal);
  return num_ir;
}