/* Return NULL if failed */
static Symmetry *
get_refined_symmetry_operations(SPGCONST Cell * cell,
SPGCONST Cell * primitive,
SPGCONST Spacegroup * spacegroup,
const double symprec)
{
int t_mat_int[3][3];
int frame[3];
double inv_prim_lat[3][3], t_mat[3][3];
Symmetry *conv_sym, *prim_sym, *symmetry;
conv_sym = NULL;
prim_sym = NULL;
symmetry = NULL;
/* Primitive symmetry from database */
if ((conv_sym = spgdb_get_spacegroup_operations(spacegroup->hall_number))
== NULL) {
return NULL;
}
mat_inverse_matrix_d3(inv_prim_lat, primitive->lattice, 0);
mat_multiply_matrix_d3(t_mat, inv_prim_lat, spacegroup->bravais_lattice);
set_translation_with_origin_shift(conv_sym, spacegroup->origin_shift);
if ((prim_sym = get_primitive_db_symmetry(t_mat, conv_sym)) == NULL) {
sym_free_symmetry(conv_sym);
conv_sym = NULL;
return NULL;
}
sym_free_symmetry(conv_sym);
conv_sym = NULL;
/* Input cell symmetry from primitive symmetry */
mat_multiply_matrix_d3(t_mat, inv_prim_lat, cell->lattice);
mat_cast_matrix_3d_to_3i(t_mat_int, t_mat);
get_surrounding_frame(frame, t_mat_int);
symmetry = recover_symmetry_in_original_cell(frame,
prim_sym,
t_mat_int,
cell->lattice,
cell->size / primitive->size,
symprec);
sym_free_symmetry(prim_sym);
prim_sym = NULL;
return symmetry;
}
int spg_get_symmetry_from_database(int rotations[192][3][3],
double translations[192][3],
const int hall_number)
{
int i;
Symmetry *symmetry;
symmetry = spgdb_get_spacegroup_operations(hall_number);
for (i = 0; i < symmetry->size; i++) {
mat_copy_matrix_i3(rotations[i], symmetry->rot[i]);
mat_copy_vector_d3(translations[i], symmetry->trans[i]);
}
return symmetry->size;
}
/* Return 0 if failed */
int spg_get_symmetry_from_database(int rotations[192][3][3],
double translations[192][3],
const int hall_number)
{
int i, size;
Symmetry *symmetry;
symmetry = NULL;
if ((symmetry = spgdb_get_spacegroup_operations(hall_number)) == NULL) {
return 0;
}
for (i = 0; i < symmetry->size; i++) {
mat_copy_matrix_i3(rotations[i], symmetry->rot[i]);
mat_copy_vector_d3(translations[i], symmetry->trans[i]);
}
size = symmetry->size;
sym_free_symmetry(symmetry);
return size;
}
/* Return NULL if failed */
static Cell *
get_bravais_exact_positions_and_lattice(int * wyckoffs,
int * equiv_atoms,
SPGCONST Spacegroup *spacegroup,
SPGCONST Cell * primitive,
const double symprec)
{
int i;
int *wyckoffs_prim, *equiv_atoms_prim;
Symmetry *conv_sym;
Cell *bravais, *conv_prim;
VecDBL *exact_positions;
debug_print("get_bravais_exact_positions_and_lattice\n");
wyckoffs_prim = NULL;
equiv_atoms_prim = NULL;
conv_prim = NULL;
bravais = NULL;
conv_sym = NULL;
exact_positions = NULL;
/* Symmetrize atomic positions of conventional unit cell */
if ((wyckoffs_prim = (int*)malloc(sizeof(int) * primitive->size)) == NULL) {
warning_print("spglib: Memory could not be allocated ");
return NULL;
}
if ((equiv_atoms_prim = (int*)malloc(sizeof(int) * primitive->size)) == NULL) {
warning_print("spglib: Memory could not be allocated ");
free(wyckoffs_prim);
wyckoffs_prim = NULL;
return NULL;
}
for (i = 0; i < primitive->size; i++) {
wyckoffs_prim[i] = -1;
equiv_atoms_prim[i] = -1;
}
/* Positions of primitive atoms are represented wrt Bravais lattice */
if ((conv_prim = get_conventional_primitive(spacegroup, primitive)) == NULL) {
free(wyckoffs_prim);
wyckoffs_prim = NULL;
free(equiv_atoms_prim);
equiv_atoms_prim = NULL;
return NULL;
}
/* Symmetries in database (wrt Bravais lattice) */
if ((conv_sym = spgdb_get_spacegroup_operations(spacegroup->hall_number))
== NULL) {
goto err;
}
/* Lattice vectors are set. */
get_conventional_lattice(conv_prim->lattice, spacegroup);
if ((exact_positions = ssm_get_exact_positions(wyckoffs_prim,
equiv_atoms_prim,
conv_prim,
conv_sym,
spacegroup->hall_number,
symprec)) == NULL) {
sym_free_symmetry(conv_sym);
conv_sym = NULL;
goto err;
}
for (i = 0; i < conv_prim->size; i++) {
mat_copy_vector_d3(conv_prim->position[i], exact_positions->vec[i]);
}
bravais = expand_positions(wyckoffs,
equiv_atoms,
conv_prim,
conv_sym,
wyckoffs_prim,
equiv_atoms_prim);
mat_free_VecDBL(exact_positions);
exact_positions = NULL;
sym_free_symmetry(conv_sym);
conv_sym = NULL;
err:
free(wyckoffs_prim);
wyckoffs_prim = NULL;
free(equiv_atoms_prim);
equiv_atoms_prim = NULL;
cel_free_cell(conv_prim);
conv_prim = NULL;
return bravais;
}