static int test_spg_refine_cell_BCC(void)
{
double lattice[3][3] = {{0, 2, 2}, {2, 0, 2}, {2, 2, 0}};
/* 4 times larger memory space must be prepared. */
double position[4][3];
int types[4];
int num_atom_bravais, num_atom = 1;
double symprec = 1e-5;
position[0][0] = 0;
position[0][1] = 0;
position[0][2] = 0;
types[0] = 1;
/* lattice, position, and types are overwirtten. */
printf("*** spg_refine_cell ***:\n");
num_atom_bravais = spg_refine_cell(lattice,
position,
types,
num_atom,
symprec);
if (num_atom_bravais == 0) {
printf("Refine cell failed.\n");
return 1;
} else {
show_cell(lattice, position, types, num_atom_bravais);
return 0;
}
}
static PyObject * get_crystallographic_cell(PyObject *self, PyObject *args)
{
int num_atom, num_atom_brv;
double symprec;
PyArrayObject* lattice_vectors;
PyArrayObject* atomic_positions;
PyArrayObject* atom_types;
PyObject *array;
double *p_lattice;
double *p_positions;
double lattice[3][3];
double (*positions)[3];
int *types_int;
int *types;
if (!PyArg_ParseTuple(args,
"OOOd",
&lattice_vectors,
&atomic_positions,
&atom_types,
&symprec)) {
return NULL;
}
p_lattice = (double(*))lattice_vectors->data;
p_positions = (double(*))atomic_positions->data;
num_atom = atom_types->dimensions[0];
positions = (double(*)[3]) malloc(sizeof(double[3]) * num_atom * 4);
types_int = (int*)atom_types->data;
types = (int*) malloc(sizeof(int) * num_atom * 4);
set_spglib_cell(lattice, positions, types, num_atom,
p_lattice, p_positions, types_int);
num_atom_brv = spg_refine_cell(lattice, positions, types, num_atom, symprec);
array = set_cell(num_atom_brv, lattice, positions, types);
free(types);
free(positions);
return array;
}
