/* Return NULL if failed */
Symmetry * spn_get_collinear_operations(int equiv_atoms[],
SPGCONST Symmetry *sym_nonspin,
SPGCONST Cell *cell,
const double spins[],
const double symprec)
{
Symmetry *symmetry;
symmetry = NULL;
if ((symmetry = get_collinear_operations(sym_nonspin,
cell,
spins,
symprec)) == NULL) {
return NULL;
}
if ((set_equivalent_atoms(equiv_atoms,
symmetry,
cell,
symprec)) == 0) {
sym_free_symmetry(symmetry);
symmetry = NULL;
}
return symmetry;
}
Cell * get_Wyckoff_positions(int * wyckoffs,
int * equiv_atoms,
SPGCONST Cell * primitive,
SPGCONST Cell * cell,
SPGCONST Spacegroup * spacegroup,
SPGCONST Symmetry * symmetry,
const int * mapping_table,
const double symprec)
{
Cell *bravais;
int i, num_prim_sym;
int *wyckoffs_bravais, *equiv_atoms_bravais;
int operation_index[2];
debug_print("get_Wyckoff_positions\n");
bravais = NULL;
wyckoffs_bravais = NULL;
equiv_atoms_bravais = NULL;
if ((wyckoffs_bravais = (int*)malloc(sizeof(int) * primitive->size * 4))
== NULL) {
warning_print("spglib: Memory could not be allocated ");
return NULL;
}
if ((equiv_atoms_bravais = (int*)malloc(sizeof(int) * primitive->size * 4))
== NULL) {
warning_print("spglib: Memory could not be allocated ");
free(wyckoffs_bravais);
wyckoffs_bravais = NULL;
return NULL;
}
if ((bravais = get_bravais_exact_positions_and_lattice
(wyckoffs_bravais,
equiv_atoms_bravais,
spacegroup,
primitive,
symprec)) == NULL) {
goto ret;
}
for (i = 0; i < cell->size; i++) {
wyckoffs[i] = wyckoffs_bravais[mapping_table[i]];
}
spgdb_get_operation_index(operation_index, spacegroup->hall_number);
num_prim_sym = operation_index[0] / (bravais->size / primitive->size);
/* Check symmetry breaking by unusual multiplicity of primitive cell. */
if (cell->size * num_prim_sym != symmetry->size * primitive->size) {
set_equivalent_atoms_broken_symmetry(equiv_atoms,
cell,
symmetry,
mapping_table,
symprec);
} else {
if (set_equivalent_atoms(equiv_atoms,
primitive,
cell,
equiv_atoms_bravais,
mapping_table) == 0) {
cel_free_cell(bravais);
bravais = NULL;
}
}
ret:
free(equiv_atoms_bravais);
equiv_atoms_bravais = NULL;
free(wyckoffs_bravais);
wyckoffs_bravais = NULL;
return bravais;
}