Centering lat_get_centering( double correction_mat[3][3],
SPGCONST int transform_mat[3][3],
const Laue laue )
{
return get_centering( correction_mat,
transform_mat,
laue );
}
static int standardize_primitive(double lattice[3][3],
double position[][3],
int types[],
const int num_atom,
const double symprec)
{
int num_prim_atom;
Centering centering;
SpglibDataset *dataset;
Cell *primitive, *bravais;
double identity[3][3] = {{ 1, 0, 0 },
{ 0, 1, 0 },
{ 0, 0, 1 }};
num_prim_atom = 0;
dataset = NULL;
primitive = NULL;
bravais = NULL;
if ((dataset = get_dataset(lattice,
position,
types,
num_atom,
0,
symprec)) == NULL) {
return 0;
}
if ((centering = get_centering(dataset->hall_number)) == CENTERING_ERROR) {
goto err;
}
if (dataset->hall_number == 433 ||
dataset->hall_number == 436 ||
dataset->hall_number == 444 ||
dataset->hall_number == 450 ||
dataset->hall_number == 452 ||
dataset->hall_number == 458 ||
dataset->hall_number == 460) {
centering = R_CENTER;
}
if ((bravais = cel_alloc_cell(dataset->n_std_atoms)) == NULL) {
spg_free_dataset(dataset);
return 0;
}
cel_set_cell(bravais,
dataset->std_lattice,
dataset->std_positions,
dataset->std_types);
spg_free_dataset(dataset);
primitive = spa_transform_to_primitive(bravais,
identity,
centering,
symprec);
cel_free_cell(bravais);
if (primitive == NULL) {
goto err;
}
set_cell(lattice, position, types, primitive);
num_prim_atom = primitive->size;
cel_free_cell(primitive);
return num_prim_atom;
err:
return 0;
}
static int get_standardized_cell(double lattice[3][3],
double position[][3],
int types[],
const int num_atom,
const int to_primitive,
const double symprec)
{
int num_std_atom;
SpglibDataset *dataset;
Cell *std_cell, *cell;
Centering centering;
num_std_atom = 0;
dataset = NULL;
std_cell = NULL;
cell = NULL;
if ((dataset = get_dataset(lattice,
position,
types,
num_atom,
0,
symprec)) == NULL) {
goto err;
}
if (to_primitive) {
if ((centering = get_centering(dataset->hall_number)) == CENTERING_ERROR) {
goto err;
}
if (dataset->hall_number == 433 ||
dataset->hall_number == 436 ||
dataset->hall_number == 444 ||
dataset->hall_number == 450 ||
dataset->hall_number == 452 ||
dataset->hall_number == 458 ||
dataset->hall_number == 460) {
centering = R_CENTER;
}
} else {
centering = PRIMITIVE;
}
if ((cell = cel_alloc_cell(num_atom)) == NULL) {
spg_free_dataset(dataset);
goto err;
}
cel_set_cell(cell, lattice, position, types);
std_cell = spa_transform_to_primitive(cell,
dataset->transformation_matrix,
centering,
symprec);
spg_free_dataset(dataset);
cel_free_cell(cell);
if (std_cell == NULL) {
goto err;
}
set_cell(lattice, position, types, std_cell);
num_std_atom = std_cell->size;
cel_free_cell(std_cell);
return num_std_atom;
err:
return 0;
}
/* Return 0 if failed */
static int search_hall_number(double origin_shift[3],
double conv_lattice[3][3],
const int candidates[],
const int num_candidates,
SPGCONST double primitive_lattice[3][3],
SPGCONST Symmetry * symmetry,
const double symprec)
{
int i, hall_number;
Centering centering;
Pointgroup pointgroup;
Symmetry * conv_symmetry;
int int_transform_mat[3][3];
double correction_mat[3][3], transform_mat[3][3];
debug_print("search_hall_number:\n");
hall_number = 0;
conv_symmetry = NULL;
pointgroup = ptg_get_transformation_matrix(int_transform_mat,
symmetry->rot,
symmetry->size);
if (pointgroup.number == 0) {
goto err;
}
mat_multiply_matrix_di3(conv_lattice, primitive_lattice, int_transform_mat);
if (pointgroup.laue == LAUE1) {
if (! change_basis_tricli(int_transform_mat,
conv_lattice,
primitive_lattice,
symprec)) {
goto err;
}
}
if (pointgroup.laue == LAUE2M) {
if (! change_basis_monocli(int_transform_mat,
conv_lattice,
primitive_lattice,
symprec)) {
goto err;
}
}
if ((centering = get_centering(correction_mat,
int_transform_mat,
pointgroup.laue)) == CENTERING_ERROR) {
goto err;
}
mat_multiply_matrix_id3(transform_mat, int_transform_mat, correction_mat);
mat_multiply_matrix_d3(conv_lattice, primitive_lattice, transform_mat);
if ((conv_symmetry = get_initial_conventional_symmetry(centering,
transform_mat,
symmetry)) == NULL) {
goto err;
}
for (i = 0; i < num_candidates; i++) {
if (match_hall_symbol_db(origin_shift,
conv_lattice, /* <-- modified only matched */
candidates[i],
pointgroup.number,
pointgroup.holohedry,
centering,
conv_symmetry,
symprec)) {
hall_number = candidates[i];
break;
}
}
sym_free_symmetry(conv_symmetry);
conv_symmetry = NULL;
return hall_number;
err:
return 0;
}
