static int get_hall_number_local( double origin_shift[3],
double conv_lattice[3][3],
Centering * centering,
SPGCONST Cell * primitive,
SPGCONST Symmetry * symmetry,
const double symprec )
{
int hall_number;
double trans_mat[3][3];
Symmetry * conv_symmetry;
*centering = get_transformation_matrix( trans_mat, symmetry );
mat_multiply_matrix_d3( conv_lattice,
primitive->lattice,
trans_mat );
conv_symmetry = get_conventional_symmetry( trans_mat,
*centering,
symmetry );
hall_number = hal_get_hall_symbol( origin_shift,
*centering,
conv_lattice,
conv_symmetry,
symprec );
sym_free_symmetry( conv_symmetry );
return hall_number;
}
Symmetry * spa_get_conventional_symmetry(SPGCONST double transform_mat[3][3],
const Centering centering,
const Symmetry *primitive_sym)
{
return get_conventional_symmetry(transform_mat,
centering,
primitive_sym);
}
/* Return NULL if failed */
static Symmetry *
get_initial_conventional_symmetry(const Centering centering,
SPGCONST double transform_mat[3][3],
SPGCONST Symmetry * symmetry)
{
Symmetry * conv_symmetry;
debug_print("get_initial_conventional_symmetry\n");
conv_symmetry = NULL;
if (centering == R_CENTER) {
/* hP for rhombohedral */
conv_symmetry = get_conventional_symmetry(transform_mat,
PRIMITIVE,
symmetry);
} else {
conv_symmetry = get_conventional_symmetry(transform_mat,
centering,
symmetry);
}
return conv_symmetry;
}
/* Return 0 if failed */
static int match_hall_symbol_db_monocli(double origin_shift[3],
double lattice[3][3],
const int hall_number,
const int num_hall_types,
const Centering centering,
SPGCONST Symmetry *symmetry,
const double symprec)
{
int i, j, k, l, is_found;
double vec[3], norms[3];
Centering changed_centering;
Symmetry * changed_symmetry;
double changed_lattice[3][3];
changed_symmetry = NULL;
for (i = 0; i < 18; i++) {
if (centering == C_FACE) {
changed_centering = change_of_centering_monocli[i];
} else { /* suppose PRIMITIVE */
changed_centering = centering;
}
mat_multiply_matrix_d3(changed_lattice,
lattice,
change_of_basis_monocli[i]);
/* Choose |a| < |b| < |c| if there are freedom. */
if (num_hall_types == 3) {
l = 0;
for (j = 0; j < 3; j++) {
if (j == change_of_unique_axis_monocli[i]) {continue;}
for (k = 0; k < 3; k++) {vec[k] = changed_lattice[k][j];}
norms[l] = mat_norm_squared_d3(vec);
l++;
}
if (norms[0] > norms[1]) {continue;}
}
if ((changed_symmetry =
get_conventional_symmetry(change_of_basis_monocli[i],
PRIMITIVE,
symmetry)) == NULL) {
goto err;
}
is_found = hal_match_hall_symbol_db(origin_shift,
changed_lattice,
hall_number,
changed_centering,
changed_symmetry,
symprec);
sym_free_symmetry(changed_symmetry);
changed_symmetry = NULL;
if (is_found) {
mat_copy_matrix_d3(lattice, changed_lattice);
return 1;
}
}
err:
return 0;
}
/* Return 0 if failed */
static int match_hall_symbol_db(double origin_shift[3],
double lattice[3][3],
const int hall_number,
const int pointgroup_number,
const Holohedry holohedry,
const Centering centering,
SPGCONST Symmetry *symmetry,
const double symprec)
{
int is_found, num_hall_types;
SpacegroupType spacegroup_type;
Symmetry * changed_symmetry;
double changed_lattice[3][3], inv_lattice[3][3], transform_mat[3][3];
changed_symmetry = NULL;
spacegroup_type = spgdb_get_spacegroup_type(hall_number);
num_hall_types = (spacegroup_to_hall_number[spacegroup_type.number] -
spacegroup_to_hall_number[spacegroup_type.number - 1]);
if (pointgroup_number != spacegroup_type.pointgroup_number) {
goto err;
}
switch (holohedry) {
case MONOCLI:
if (match_hall_symbol_db_monocli(origin_shift,
lattice,
hall_number,
num_hall_types,
centering,
symmetry,
symprec)) {return 1;}
break;
case ORTHO:
if (spacegroup_type.number == 48 ||
spacegroup_type.number == 50 ||
spacegroup_type.number == 59 ||
spacegroup_type.number == 68 ||
spacegroup_type.number == 70) { /* uncount origin shift */
num_hall_types /= 2;
}
if (num_hall_types == 1) {
if (match_hall_symbol_db_ortho(origin_shift,
lattice,
hall_number,
centering,
symmetry,
6,
symprec)) {return 1;}
break;
}
if (num_hall_types == 2) {
if (match_hall_symbol_db_ortho(origin_shift,
lattice,
hall_number,
centering,
symmetry,
3,
symprec)) {return 1;}
break;
}
if (num_hall_types == 3) {
mat_copy_matrix_d3(changed_lattice, lattice);
if (! match_hall_symbol_db_ortho
(origin_shift,
changed_lattice,
spacegroup_to_hall_number[spacegroup_type.number - 1],
centering,
symmetry,
0,
symprec)) {break;}
mat_inverse_matrix_d3(inv_lattice, lattice, 0);
mat_multiply_matrix_d3(transform_mat, inv_lattice, changed_lattice);
if ((changed_symmetry = get_conventional_symmetry(transform_mat,
PRIMITIVE,
symmetry)) == NULL) {
goto err;
}
is_found = match_hall_symbol_db_ortho(origin_shift,
changed_lattice,
hall_number,
centering,
changed_symmetry,
2,
symprec);
sym_free_symmetry(changed_symmetry);
changed_symmetry = NULL;
if (is_found) {
mat_copy_matrix_d3(lattice, changed_lattice);
return 1;
}
break;
}
if (num_hall_types == 6) {
if (match_hall_symbol_db_ortho(origin_shift,
lattice,
hall_number,
centering,
symmetry,
1,
symprec)) {return 1;}
break;
}
break;
case CUBIC:
if (hal_match_hall_symbol_db(origin_shift,
lattice,
hall_number,
centering,
symmetry,
symprec)) {return 1;}
if (hall_number == 501) { /* Try another basis for No.205 */
mat_multiply_matrix_d3(changed_lattice,
lattice,
change_of_basis_501);
if ((changed_symmetry = get_conventional_symmetry(change_of_basis_501,
PRIMITIVE,
symmetry)) == NULL) {
goto err;
}
is_found = hal_match_hall_symbol_db(origin_shift,
changed_lattice,
hall_number,
PRIMITIVE,
changed_symmetry,
symprec);
sym_free_symmetry(changed_symmetry);
changed_symmetry = NULL;
if (is_found) {
mat_copy_matrix_d3(lattice, changed_lattice);
return 1;
}
}
break;
case TRIGO:
if (centering == R_CENTER) {
if (hall_number == 433 ||
hall_number == 436 ||
hall_number == 444 ||
hall_number == 450 ||
hall_number == 452 ||
hall_number == 458 ||
hall_number == 460) {
mat_multiply_matrix_d3(changed_lattice,
lattice,
hR_to_hP);
if ((changed_symmetry = get_conventional_symmetry(hR_to_hP,
R_CENTER,
symmetry)) == NULL) {
goto err;
}
is_found = hal_match_hall_symbol_db(origin_shift,
changed_lattice,
hall_number,
centering,
changed_symmetry,
symprec);
sym_free_symmetry(changed_symmetry);
changed_symmetry = NULL;
if (is_found) {
mat_copy_matrix_d3(lattice, changed_lattice);
return 1;
}
}
}
/* Do not break for other trigonal cases */
default: /* HEXA, TETRA, TRICLI and rest of TRIGO */
if (hal_match_hall_symbol_db(origin_shift,
lattice,
hall_number,
centering,
symmetry,
symprec)) {
return 1;
}
break;
}
err:
return 0;
}
