/* was not a primitive cell. */
static Symmetry * get_operations(SPGCONST Cell *primitive,
const double symprec,
const double angle_symprec)
{
PointSymmetry lattice_sym;
Symmetry *symmetry;
debug_print("get_operations:\n");
symmetry = NULL;
lattice_sym = get_lattice_symmetry(primitive->lattice,
symprec,
angle_symprec);
if (lattice_sym.size == 0) {
return NULL;
}
if ((symmetry = get_space_group_operations(&lattice_sym,
primitive,
symprec)) == NULL) {
return NULL;
}
return symmetry;
}
static Symmetry * reduce_operation(SPGCONST Cell * cell,
SPGCONST Symmetry * symmetry,
const double symprec)
{
int i, j, num_sym;
Symmetry * sym_reduced;
PointSymmetry point_symmetry;
MatINT *rot;
VecDBL *trans;
debug_print("reduce_operation:\n");
point_symmetry = get_lattice_symmetry(cell, symprec);
rot = mat_alloc_MatINT(symmetry->size);
trans = mat_alloc_VecDBL(symmetry->size);
num_sym = 0;
for (i = 0; i < point_symmetry.size; i++) {
for (j = 0; j < symmetry->size; j++) {
if (mat_check_identity_matrix_i3(point_symmetry.rot[i],
symmetry->rot[j])) {
if (is_overlap_all_atoms(symmetry->trans[j],
symmetry->rot[j],
cell,
symprec,
0)) {
mat_copy_matrix_i3(rot->mat[num_sym], symmetry->rot[j]);
mat_copy_vector_d3(trans->vec[num_sym], symmetry->trans[j]);
num_sym++;
}
}
}
}
sym_reduced = sym_alloc_symmetry(num_sym);
for (i = 0; i < num_sym; i++) {
mat_copy_matrix_i3(sym_reduced->rot[i], rot->mat[i]);
mat_copy_vector_d3(sym_reduced->trans[i], trans->vec[i]);
}
mat_free_MatINT(rot);
mat_free_VecDBL(trans);
debug_print(" num_sym %d -> %d\n", symmetry->size, num_sym);
return sym_reduced;
}
/* was not a primitive cell. */
static Symmetry * get_operations(SPGCONST Cell *cell,
const double symprec)
{
int i, j, attempt;
double tolerance;
PointSymmetry lattice_sym;
Symmetry *symmetry, *symmetry_orig, *symmetry_reduced;
Primitive primitive;
debug_print("get_operations:\n");
symmetry_orig = NULL;
lattice_sym = get_lattice_symmetry(cell, symprec);
if (lattice_sym.size == 0) {
debug_print("get_lattice_symmetry failed.\n");
goto end;
}
primitive = prm_get_primitive_and_pure_translations(cell, symprec);
if (primitive.cell->size == 0) {
goto deallocate_and_end;
}
lattice_sym = transform_pointsymmetry(&lattice_sym,
primitive.cell->lattice,
cell->lattice);
if (lattice_sym.size == 0) {
goto deallocate_and_end;
}
symmetry = get_space_group_operations(&lattice_sym,
primitive.cell,
symprec);
if (symmetry->size > 48) {
tolerance = symprec;
for (attempt = 0; attempt < 100; attempt++) {
tolerance *= REDUCE_RATE;
warning_print("spglib: number of symmetry operations for primitive cell > 48 was found. (line %d, %s).\n", __LINE__, __FILE__);
warning_print("tolerance is reduced to %f\n", tolerance);
symmetry_reduced = reduce_operation(primitive.cell,
symmetry,
tolerance);
sym_free_symmetry(symmetry);
symmetry = symmetry_reduced;
if (symmetry_reduced->size > 48) {
;
} else {
break;
}
}
}
symmetry_orig = recover_operations_original(symmetry,
primitive.pure_trans,
cell,
primitive.cell);
sym_free_symmetry(symmetry);
for (i = 0; i < symmetry_orig->size; i++) {
for (j = 0; j < 3; j++) {
symmetry_orig->trans[i][j] -= mat_Nint(symmetry_orig->trans[i][j]);
}
}
deallocate_and_end:
cel_free_cell(primitive.cell);
mat_free_VecDBL(primitive.pure_trans);
end:
if (! symmetry_orig) {
symmetry_orig = sym_alloc_symmetry(0);
}
return symmetry_orig;
}
/* Return NULL if failed */
static Symmetry * reduce_operation(SPGCONST Cell * primitive,
SPGCONST Symmetry * symmetry,
const double symprec,
const double angle_symprec)
{
int i, j, num_sym;
Symmetry * sym_reduced;
PointSymmetry point_symmetry;
MatINT *rot;
VecDBL *trans;
debug_print("reduce_operation:\n");
sym_reduced = NULL;
rot = NULL;
trans = NULL;
point_symmetry = get_lattice_symmetry(primitive->lattice,
symprec,
angle_symprec);
if (point_symmetry.size == 0) {
return NULL;
}
if ((rot = mat_alloc_MatINT(symmetry->size)) == NULL) {
return NULL;
}
if ((trans = mat_alloc_VecDBL(symmetry->size)) == NULL) {
mat_free_MatINT(rot);
rot = NULL;
return NULL;
}
num_sym = 0;
for (i = 0; i < point_symmetry.size; i++) {
for (j = 0; j < symmetry->size; j++) {
if (mat_check_identity_matrix_i3(point_symmetry.rot[i],
symmetry->rot[j])) {
if (is_overlap_all_atoms(symmetry->trans[j],
symmetry->rot[j],
primitive,
symprec,
0)) {
mat_copy_matrix_i3(rot->mat[num_sym], symmetry->rot[j]);
mat_copy_vector_d3(trans->vec[num_sym], symmetry->trans[j]);
num_sym++;
}
}
}
}
if ((sym_reduced = sym_alloc_symmetry(num_sym)) != NULL) {
for (i = 0; i < num_sym; i++) {
mat_copy_matrix_i3(sym_reduced->rot[i], rot->mat[i]);
mat_copy_vector_d3(sym_reduced->trans[i], trans->vec[i]);
}
}
mat_free_MatINT(rot);
rot = NULL;
mat_free_VecDBL(trans);
trans = NULL;
return sym_reduced;
}
/* was not a primitive cell. */
static int get_operation( int rot[][3][3],
double trans[][3],
SPGCONST Cell *cell,
const double symprec )
{
int num_sym;
int multi;
int *mapping_table;
PointSymmetry lattice_sym;
Cell *primitive;
VecDBL *pure_trans;
pure_trans = sym_get_pure_translation(cell, symprec);
multi = pure_trans->size;
/* Lattice symmetry for input cell*/
lattice_sym = get_lattice_symmetry( cell, symprec );
if ( lattice_sym.size == 0 ) {
goto err;
}
/* Obtain primitive cell */
if( multi > 1 ) {
mapping_table = (int*) malloc( sizeof(int) * cell->size );
primitive = prm_get_primitive( mapping_table, cell, pure_trans, symprec );
free( mapping_table );
mapping_table = NULL;
if ( primitive->size < 1 ) { goto err; }
lattice_sym = transform_pointsymmetry( &lattice_sym,
primitive->lattice,
cell->lattice );
if ( lattice_sym.size == 0 ) { goto err; }
} else {
primitive = cell;
}
/* Symmetry operation search for primitive cell */
num_sym = get_space_group_operation( rot, trans, &lattice_sym,
primitive, symprec );
/* Recover symmetry operation for the input structure (overwritten) */
if( multi > 1 ) {
num_sym = get_operation_supercell( rot,
trans,
num_sym,
pure_trans,
cell,
primitive );
cel_free_cell( primitive );
if ( num_sym == 0 ) { goto err; }
}
mat_free_VecDBL( pure_trans );
return num_sym;
err:
mat_free_VecDBL( pure_trans );
return 0;
}