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_mat[3][3], t_mat[3][3];
Symmetry *conv_sym, *prim_sym, *symmetry;
/* Primitive symmetry from database */
conv_sym = get_db_symmetry(spacegroup->hall_number);
set_translation_with_origin_shift(conv_sym, spacegroup->origin_shift);
mat_inverse_matrix_d3(inv_mat, primitive->lattice, symprec);
mat_multiply_matrix_d3(t_mat, inv_mat, spacegroup->bravais_lattice);
prim_sym = get_primitive_db_symmetry(t_mat, conv_sym, symprec);
/* Input cell symmetry from primitive symmetry */
mat_inverse_matrix_d3(inv_mat, primitive->lattice, symprec);
mat_multiply_matrix_d3(t_mat, inv_mat, cell->lattice);
mat_cast_matrix_3d_to_3i(t_mat_int, t_mat);
get_surrounding_frame(frame, t_mat_int);
symmetry = reduce_symmetry_in_frame(frame,
prim_sym,
t_mat_int,
cell->lattice,
cell->size / primitive->size,
symprec);
/* sym_free_symmetry(f_sym); */
sym_free_symmetry(prim_sym);
sym_free_symmetry(conv_sym);
return symmetry;
}
VecDBL * sym_reduce_pure_translation(SPGCONST Cell * cell,
const VecDBL * pure_trans,
const double symprec)
{
int i, multi;
Symmetry *symmetry, *symmetry_reduced;
VecDBL * pure_trans_reduced;
multi = pure_trans->size;
symmetry = sym_alloc_symmetry(multi);
for (i = 0; i < multi; i++) {
mat_copy_matrix_i3(symmetry->rot[i], identity);
mat_copy_vector_d3(symmetry->trans[i], pure_trans->vec[i]);
}
symmetry_reduced = reduce_operation(cell, symmetry, symprec);
sym_free_symmetry(symmetry);
multi = symmetry_reduced->size;
pure_trans_reduced = mat_alloc_VecDBL(multi);
for (i = 0; i < multi; i++) {
mat_copy_vector_d3(pure_trans_reduced->vec[i], symmetry_reduced->trans[i]);
}
sym_free_symmetry(symmetry_reduced);
return pure_trans_reduced;
}
static int get_hall_number( double origin_shift[3],
double conv_lattice[3][3],
Centering * centering,
SPGCONST Cell * primitive,
SPGCONST Symmetry * symmetry,
const double symprec )
{
int pg_num, attempt, hall_number=0;
double tolerance;
Symmetry * sym_reduced;
tolerance = symprec;
pg_num = ptg_get_pointgroup_number( symmetry );
if ( pg_num > -1 ) {
hall_number = get_hall_number_local( origin_shift,
conv_lattice,
centering,
primitive,
symmetry,
symprec );
if ( hall_number > 0 ) { goto ret; }
}
/* Reduce tolerance and search hall symbol again when hall symbol */
/* could not be found by the given tolerance. */
/* The situation this happens is that symmetry operations found */
/* don't match any of hall symbol database due to tricky */
/* displacements of atoms from the exact points. */
for ( attempt = 0; attempt < 100; attempt++ ) {
tolerance *= REDUCE_RATE;
sym_reduced = sym_reduce_operation( primitive, symmetry, tolerance );
pg_num = ptg_get_pointgroup_number( sym_reduced );
if ( pg_num > -1 ) {
hall_number = get_hall_number_local( origin_shift,
conv_lattice,
centering,
primitive,
sym_reduced,
symprec );
if ( hall_number > 0 ) {
sym_free_symmetry( sym_reduced );
warning_print("spglib: Tolerance to find Hall symbol was changed to %f\n", tolerance);
goto ret;
}
}
sym_free_symmetry( sym_reduced );
}
warning_print("spglib: Iterative attempt to find Hall symbol was failed.");
ret:
return hall_number;
}
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;
}
int spg_get_ir_kpoints( int map[],
SPGCONST double kpoints[][3],
const int num_kpoint,
SPGCONST double lattice[3][3],
SPGCONST double position[][3],
const int types[],
const int num_atom,
const int is_time_reversal,
const double symprec )
{
Symmetry *symmetry;
Cell *cell;
int num_ir_kpoint;
cell = cel_alloc_cell( num_atom );
cel_set_cell( cell, lattice, position, types );
symmetry = sym_get_operation( cell, symprec );
num_ir_kpoint = kpt_get_irreducible_kpoints( map, kpoints, num_kpoint,
lattice, symmetry,
is_time_reversal, symprec );
cel_free_cell( cell );
sym_free_symmetry( symmetry );
return num_ir_kpoint;
}
static Spacegroup get_spacegroup(SPGCONST Cell * primitive,
const double symprec)
{
int hall_number;
double conv_lattice[3][3];
double origin_shift[3];
Symmetry *symmetry;
Spacegroup spacegroup;
SpacegroupType spacegroup_type;
symmetry = sym_get_operation(primitive, symprec);
if (symmetry->size == 0) {
spacegroup.number = 0;
warning_print("spglib: Space group could not be found ");
warning_print("(line %d, %s).\n", __LINE__, __FILE__);
goto ret;
}
hall_number = get_hall_number(origin_shift,
conv_lattice,
primitive,
symmetry,
symprec);
if (hall_number == 0) {
spacegroup.number = 0;
warning_print("spglib: Space group could not be found ");
warning_print("(line %d, %s).\n", __LINE__, __FILE__);
goto ret;
}
spacegroup_type = spgdb_get_spacegroup_type(hall_number);
if (spacegroup_type.number > 0) {
mat_copy_matrix_d3(spacegroup.bravais_lattice, conv_lattice);
mat_copy_vector_d3(spacegroup.origin_shift, origin_shift);
spacegroup.number = spacegroup_type.number;
spacegroup.hall_number = hall_number;
spacegroup.holohedry = spacegroup_type.holohedry;
strcpy(spacegroup.schoenflies,
spacegroup_type.schoenflies);
strcpy(spacegroup.hall_symbol,
spacegroup_type.hall_symbol);
strcpy(spacegroup.international,
spacegroup_type.international);
strcpy(spacegroup.international_long,
spacegroup_type.international_full);
strcpy(spacegroup.international_short,
spacegroup_type.international_short);
} else {
spacegroup.number = 0;
warning_print("spglib: Space group could not be found ");
warning_print("(line %d, %s).\n", __LINE__, __FILE__);
}
ret:
/* spacegroup.number = 0 when space group was not found. */
sym_free_symmetry(symmetry);
return spacegroup;
}
/* 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;
}
int spg_get_ir_reciprocal_mesh( int grid_point[][3],
int map[],
const int mesh[3],
const int is_shift[3],
const int is_time_reversal,
SPGCONST double lattice[3][3],
SPGCONST double position[][3],
const int types[],
const int num_atom,
const double symprec )
{
Symmetry *symmetry;
Cell *cell;
int num_ir;
cell = cel_alloc_cell( num_atom );
cel_set_cell( cell, lattice, position, types );
symmetry = sym_get_operation( cell, symprec );
num_ir = kpt_get_irreducible_reciprocal_mesh( grid_point,
map,
mesh,
is_shift,
is_time_reversal,
lattice,
symmetry,
symprec );
cel_free_cell( cell );
sym_free_symmetry( symmetry );
return num_ir;
}
/* Return spacegroup.number = 0 if failed */
static Spacegroup search_spacegroup(SPGCONST Cell * primitive,
const int candidates[],
const int num_candidates,
const double symprec)
{
int hall_number;
double conv_lattice[3][3];
double origin_shift[3];
Spacegroup spacegroup;
Symmetry *symmetry;
PointSymmetry pointsym;
debug_print("search_spacegroup (tolerance = %f):\n", symprec);
symmetry = NULL;
hall_number = 0;
spacegroup.number = 0;
if ((symmetry = sym_get_operation(primitive, symprec)) == NULL) {
goto ret;
}
pointsym = ptg_get_pointsymmetry(symmetry->rot, symmetry->size);
if (pointsym.size < symmetry->size) {
warning_print("spglib: Point symmetry of primitive cell is broken. ");
warning_print("(line %d, %s).\n", __LINE__, __FILE__);
sym_free_symmetry(symmetry);
symmetry = NULL;
goto ret;
}
hall_number = iterative_search_hall_number(origin_shift,
conv_lattice,
candidates,
num_candidates,
primitive,
symmetry,
symprec);
sym_free_symmetry(symmetry);
symmetry = NULL;
spacegroup = get_spacegroup(hall_number, origin_shift, conv_lattice);
ret:
return spacegroup;
}
static Symmetry *
recover_symmetry_in_original_cell(const int frame[3],
SPGCONST Symmetry *prim_sym,
SPGCONST int t_mat[3][3],
SPGCONST double lattice[3][3],
const int multiplicity,
const double symprec)
{
Symmetry *symmetry, *t_sym;
double inv_tmat[3][3], tmp_mat[3][3];
VecDBL *pure_trans, *lattice_trans;
symmetry = NULL;
t_sym = NULL;
pure_trans = NULL;
lattice_trans = NULL;
mat_cast_matrix_3i_to_3d(tmp_mat, t_mat);
mat_inverse_matrix_d3(inv_tmat, tmp_mat, 0);
if ((lattice_trans = get_lattice_translations(frame, inv_tmat)) == NULL) {
return NULL;
}
if ((pure_trans = remove_overlapping_lattice_points(lattice,
lattice_trans,
symprec)) == NULL) {
mat_free_VecDBL(lattice_trans);
lattice_trans = NULL;
return NULL;
}
if ((t_sym = get_symmetry_in_original_cell(t_mat,
inv_tmat,
lattice,
prim_sym,
symprec)) == NULL) {
mat_free_VecDBL(pure_trans);
pure_trans = NULL;
mat_free_VecDBL(lattice_trans);
lattice_trans = NULL;
return NULL;
}
if (pure_trans->size == multiplicity) {
symmetry = copy_symmetry_upon_lattice_points(pure_trans, t_sym);
}
mat_free_VecDBL(lattice_trans);
lattice_trans = NULL;
mat_free_VecDBL(pure_trans);
pure_trans = NULL;
sym_free_symmetry(t_sym);
t_sym = NULL;
return symmetry;
}
/* Return 0 if failed */
static int iterative_search_hall_number(double origin_shift[3],
double conv_lattice[3][3],
const int candidates[],
const int num_candidates,
SPGCONST Cell * primitive,
SPGCONST Symmetry * symmetry,
const double symprec)
{
int attempt, hall_number;
double tolerance;
Symmetry * sym_reduced;
debug_print("iterative_search_hall_number:\n");
hall_number = 0;
sym_reduced = NULL;
hall_number = search_hall_number(origin_shift,
conv_lattice,
candidates,
num_candidates,
primitive->lattice,
symmetry,
symprec);
if (hall_number > 0) {
goto ret;
}
tolerance = symprec;
for (attempt = 0; attempt < 100; attempt++) {
warning_print("spglib: Attempt %d tolerance = %f failed",
attempt, tolerance);
warning_print("(line %d, %s).\n", __LINE__, __FILE__);
tolerance *= REDUCE_RATE;
sym_reduced = sym_reduce_operation(primitive, symmetry, tolerance);
hall_number = search_hall_number(origin_shift,
conv_lattice,
candidates,
num_candidates,
primitive->lattice,
sym_reduced,
symprec);
sym_free_symmetry(sym_reduced);
sym_reduced = NULL;
if (hall_number > 0) {
break;
}
}
ret:
return hall_number;
}
static void set_dataset(SpglibDataset * dataset,
SPGCONST Cell * cell,
SPGCONST Cell * primitive,
SPGCONST Spacegroup * spacegroup,
const int * mapping_table,
const double tolerance)
{
int i;
double inv_mat[3][3];
Cell *bravais;
Symmetry *symmetry;
/* Spacegroup type, transformation matrix, origin shift */
dataset->n_atoms = cell->size;
dataset->spacegroup_number = spacegroup->number;
dataset->hall_number = spacegroup->hall_number;
strcpy(dataset->international_symbol, spacegroup->international_short);
strcpy(dataset->hall_symbol, spacegroup->hall_symbol);
strcpy(dataset->setting, spacegroup->setting);
mat_inverse_matrix_d3(inv_mat, cell->lattice, tolerance);
mat_multiply_matrix_d3(dataset->transformation_matrix,
inv_mat,
spacegroup->bravais_lattice);
mat_copy_vector_d3(dataset->origin_shift, spacegroup->origin_shift);
/* Symmetry operations */
symmetry = ref_get_refined_symmetry_operations(cell,
primitive,
spacegroup,
tolerance);
dataset->rotations =
(int (*)[3][3])malloc(sizeof(int[3][3]) * symmetry->size);
dataset->translations =
(double (*)[3])malloc(sizeof(double[3]) * symmetry->size);
dataset->n_operations = symmetry->size;
for (i = 0; i < symmetry->size; i++) {
mat_copy_matrix_i3(dataset->rotations[i], symmetry->rot[i]);
mat_copy_vector_d3(dataset->translations[i], symmetry->trans[i]);
}
/* Wyckoff positions */
dataset->wyckoffs = (int*) malloc(sizeof(int) * cell->size);
dataset->equivalent_atoms = (int*) malloc(sizeof(int) * cell->size);
bravais = ref_get_Wyckoff_positions(dataset->wyckoffs,
dataset->equivalent_atoms,
primitive,
cell,
spacegroup,
symmetry,
mapping_table,
tolerance);
cel_free_cell(bravais);
sym_free_symmetry(symmetry);
}
static int get_hall_number_local_iteration(double origin_shift[3],
double conv_lattice[3][3],
SPGCONST Cell * primitive,
SPGCONST Symmetry * symmetry,
const double symprec)
{
int attempt, pg_num, hall_number=0;
double tolerance;
Symmetry * sym_reduced;
debug_print("get_hall_number_local_iteration:\n");
tolerance = symprec;
for (attempt = 0; attempt < 100; attempt++) {
tolerance *= REDUCE_RATE;
debug_print(" Attempt %d tolerance = %f\n", attempt, tolerance);
sym_reduced = sym_reduce_operation(primitive, symmetry, tolerance);
pg_num = ptg_get_pointgroup_number(sym_reduced);
if (pg_num > -1) {
hall_number = get_hall_number_local(origin_shift,
conv_lattice,
primitive,
sym_reduced,
symprec);
if (hall_number > 0) {
sym_free_symmetry(sym_reduced);
break;
}
}
sym_free_symmetry(sym_reduced);
}
#ifdef SPGWARNING
if (hall_number == 0) {
warning_print("spglib: Iterative attempt with sym_reduce_operation to find Hall symbol failed.\n");
}
#endif
return hall_number;
}
static int get_symmetry_with_collinear_spin(int rotation[][3][3],
double translation[][3],
const int max_size,
SPGCONST double lattice[3][3],
SPGCONST double position[][3],
const int types[],
const double spins[],
const int num_atom,
const double symprec)
{
int i, j, size;
Symmetry *symmetry;
Cell *cell;
cell = cel_alloc_cell(num_atom);
cel_set_cell(cell, lattice, position, types);
symmetry = spn_get_collinear_operation(cell, spins, symprec);
if (symmetry->size > max_size) {
fprintf(stderr, "spglib: Indicated max size(=%d) is less than number ", max_size);
fprintf(stderr, "spglib: of symmetry operations(=%d).\n", symmetry->size);
sym_free_symmetry(symmetry);
return 0;
}
for (i = 0; i < symmetry->size; i++) {
mat_copy_matrix_i3(rotation[i], symmetry->rot[i]);
for (j = 0; j < 3; j++) {
translation[i][j] = symmetry->trans[i][j];
}
}
size = symmetry->size;
cel_free_cell(cell);
sym_free_symmetry(symmetry);
return size;
}
static Cell * refine_cell(SPGCONST Cell * cell,
const double symprec)
{
int *wyckoffs, *equiv_atoms;
double tolerance;
Cell *primitive, *bravais, *conv_prim;
Symmetry *conv_sym;
Spacegroup spacegroup;
debug_print("refine_cell:\n");
primitive = prm_get_primitive(cell, symprec);
if (primitive->size == 0) {
cel_free_cell(primitive);
bravais = cel_alloc_cell(0);
goto end;
}
tolerance = prm_get_current_tolerance();
spacegroup = spa_get_spacegroup_with_primitive(primitive, tolerance);
wyckoffs = (int*)malloc(sizeof(int) * primitive->size);
equiv_atoms = (int*)malloc(sizeof(int) * primitive->size);
conv_prim = get_bravais_exact_positions_and_lattice(wyckoffs,
equiv_atoms,
&spacegroup,
primitive,
tolerance);
free(equiv_atoms);
equiv_atoms = NULL;
free(wyckoffs);
wyckoffs = NULL;
conv_sym = get_db_symmetry(spacegroup.hall_number);
bravais = expand_positions(conv_prim, conv_sym);
debug_print("primitive cell in refine_cell:\n");
debug_print_matrix_d3(primitive->lattice);
debug_print("conventional lattice in refine_cell:\n");
debug_print_matrix_d3(conv_prim->lattice);
debug_print("bravais lattice in refine_cell:\n");
debug_print_matrix_d3(bravais->lattice);
cel_free_cell(conv_prim);
sym_free_symmetry(conv_sym);
cel_free_cell(primitive);
end: /* Return bravais->size = 0, if the bravais could not be found. */
return bravais;
}
static Symmetry * recover_operations_original(SPGCONST Symmetry *symmetry,
const VecDBL * pure_trans,
SPGCONST Cell *cell,
SPGCONST Cell *primitive)
{
int i, j, k, multi;
double inv_prim_lat[3][3], drot[3][3], trans_mat[3][3], trans_mat_inv[3][3];
Symmetry *symmetry_orig, *sym_tmp;
debug_print("recover_operations_original:\n");
multi = pure_trans->size;
sym_tmp = sym_alloc_symmetry(symmetry->size);
symmetry_orig = sym_alloc_symmetry(symmetry->size * multi);
mat_inverse_matrix_d3(inv_prim_lat, primitive->lattice, 0);
mat_multiply_matrix_d3(trans_mat, inv_prim_lat, cell->lattice);
mat_inverse_matrix_d3(trans_mat_inv, trans_mat, 0);
for(i = 0; i < symmetry->size; i++) {
mat_copy_matrix_i3(sym_tmp->rot[i], symmetry->rot[i]);
mat_copy_vector_d3(sym_tmp->trans[i], symmetry->trans[i]);
}
for(i = 0; i < symmetry->size; i++) {
mat_cast_matrix_3i_to_3d(drot, sym_tmp->rot[i]);
mat_get_similar_matrix_d3(drot, drot, trans_mat, 0);
mat_cast_matrix_3d_to_3i(sym_tmp->rot[i], drot);
mat_multiply_matrix_vector_d3(sym_tmp->trans[i],
trans_mat_inv,
sym_tmp->trans[i]);
}
for(i = 0; i < symmetry->size; i++) {
for(j = 0; j < multi; j++) {
mat_copy_matrix_i3(symmetry_orig->rot[i * multi + j], sym_tmp->rot[i]);
for (k = 0; k < 3; k++) {
symmetry_orig->trans[i * multi + j][k] =
sym_tmp->trans[i][k] + pure_trans->vec[j][k];
}
}
}
sym_free_symmetry(sym_tmp);
return symmetry_orig;
}
/* Return 0 if failed */
static int get_symmetry_numerical(int rotation[][3][3],
double translation[][3],
const int max_size,
SPGCONST double lattice[3][3],
SPGCONST double position[][3],
const int types[],
const int num_atom,
const double symprec)
{
int i, size;
Cell *cell;
Symmetry *symmetry;
size = 0;
cell = NULL;
symmetry = NULL;
if ((cell = cel_alloc_cell(num_atom)) == NULL) {
return 0;
}
cel_set_cell(cell, lattice, position, types);
if ((symmetry = sym_get_operation(cell, symprec)) == NULL) {
cel_free_cell(cell);
return 0;
}
if (symmetry->size > max_size) {
fprintf(stderr, "spglib: Indicated max size(=%d) is less than number ",
max_size);
fprintf(stderr, "spglib: of symmetry operations(=%d).\n", symmetry->size);
goto ret;
}
for (i = 0; i < symmetry->size; i++) {
mat_copy_matrix_i3(rotation[i], symmetry->rot[i]);
mat_copy_vector_d3(translation[i], symmetry->trans[i]);
}
size = symmetry->size;
ret:
sym_free_symmetry(symmetry);
cel_free_cell(cell);
return size;
}
static Cell * refine_cell( SPGCONST Cell * cell,
const double symprec )
{
int *mapping_table, *wyckoffs, *equiv_atoms;
Cell *primitive, *bravais, *conv_prim;
Symmetry *conv_sym;
VecDBL *pure_trans;
Spacegroup spacegroup;
pure_trans = sym_get_pure_translation( cell, symprec );
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 ) {
cel_free_cell( primitive );
bravais = cel_alloc_cell( -1 );
goto ret;
}
spacegroup = spa_get_spacegroup_with_primitive( primitive, symprec );
wyckoffs = (int*)malloc( sizeof( int ) * primitive->size );
equiv_atoms = (int*)malloc( sizeof( int ) * primitive->size );
conv_prim = get_bravais_exact_positions_and_lattice( wyckoffs,
equiv_atoms,
&spacegroup,
primitive,
symprec );
free( equiv_atoms );
equiv_atoms = NULL;
free( wyckoffs );
wyckoffs = NULL;
conv_sym = get_db_symmetry( spacegroup.hall_number );
bravais = expand_positions( conv_prim, conv_sym );
cel_free_cell( conv_prim );
sym_free_symmetry( conv_sym );
cel_free_cell( primitive );
ret:
/* Return bravais->size = -1, if the bravais could not be found. */
return bravais;
}
/* Only the atoms corresponding to those in primitive are returned. */
static Cell * get_bravais_exact_positions_and_lattice(int * wyckoffs,
int * equiv_atoms,
SPGCONST Spacegroup *spacegroup,
SPGCONST Cell * primitive,
const double symprec)
{
int i;
Symmetry *conv_sym;
Cell *bravais;
VecDBL *exact_positions;
/* Positions of primitive atoms are represented wrt Bravais lattice */
bravais = get_conventional_primitive(spacegroup, primitive);
/* Symmetries in database (wrt Bravais lattice) */
conv_sym = get_db_symmetry(spacegroup->hall_number);
/* Lattice vectors are set. */
get_conventional_lattice(bravais->lattice,
spacegroup->holohedry,
spacegroup->bravais_lattice);
/* Symmetrize atomic positions of conventional unit cell */
exact_positions = ssm_get_exact_positions(wyckoffs,
equiv_atoms,
bravais,
conv_sym,
spacegroup->hall_number,
symprec);
sym_free_symmetry(conv_sym);
if (exact_positions->size > 0) {
for (i = 0; i < bravais->size; i++) {
mat_copy_vector_d3(bravais->position[i], exact_positions->vec[i]);
}
} else {
cel_free_cell(bravais);
bravais = cel_alloc_cell(0);
}
mat_free_VecDBL(exact_positions);
return bravais;
}
int spg_get_multiplicity( SPGCONST double lattice[3][3],
SPGCONST double position[][3],
const int types[],
const int num_atom,
const double symprec )
{
Symmetry *symmetry;
Cell *cell;
int size;
cell = cel_alloc_cell( num_atom );
cel_set_cell( cell, lattice, position, types );
symmetry = sym_get_operation( cell, symprec );
size = symmetry->size;
cel_free_cell( cell );
sym_free_symmetry( symmetry );
return 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;
}
/* 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 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 NULL if failed */
static Symmetry *
get_symmetry_in_original_cell(SPGCONST int t_mat[3][3],
SPGCONST double inv_tmat[3][3],
SPGCONST double lattice[3][3],
SPGCONST Symmetry *prim_sym,
const double symprec)
{
int i, size_sym_orig;
double tmp_rot_d[3][3], tmp_lat_d[3][3], tmp_lat_i[3][3], tmp_mat[3][3];
int tmp_rot_i[3][3];
Symmetry *t_sym, *t_red_sym;
t_sym = NULL;
t_red_sym = NULL;
if ((t_sym = sym_alloc_symmetry(prim_sym->size)) == NULL) {
return NULL;
}
/* transform symmetry operations of primitive cell to those of original */
size_sym_orig = 0;
for (i = 0; i < prim_sym->size; i++) {
/* R' = T^-1*R*T */
mat_multiply_matrix_di3(tmp_mat, inv_tmat, prim_sym->rot[i]);
mat_multiply_matrix_di3(tmp_rot_d, tmp_mat, t_mat);
/* In spglib, symmetry of supercell is defined by the set of symmetry */
/* operations that are searched among supercell lattice point group */
/* operations. The supercell lattice may be made by breaking the */
/* unit cell lattice symmetry. In this case, a part of symmetry */
/* operations is discarded. */
mat_cast_matrix_3d_to_3i(tmp_rot_i, tmp_rot_d);
mat_multiply_matrix_di3(tmp_lat_i, lattice, tmp_rot_i);
mat_multiply_matrix_d3(tmp_lat_d, lattice, tmp_rot_d);
if (mat_check_identity_matrix_d3(tmp_lat_i, tmp_lat_d, symprec)) {
mat_copy_matrix_i3(t_sym->rot[size_sym_orig], tmp_rot_i);
/* t' = T^-1*t */
mat_multiply_matrix_vector_d3(t_sym->trans[size_sym_orig],
inv_tmat,
prim_sym->trans[i]);
size_sym_orig++;
}
}
/* Broken symmetry due to supercell multiplicity */
if (size_sym_orig != prim_sym->size) {
if ((t_red_sym = sym_alloc_symmetry(size_sym_orig)) == NULL) {
sym_free_symmetry(t_sym);
t_sym = NULL;
return NULL;
}
for (i = 0; i < size_sym_orig; i++) {
mat_copy_matrix_i3(t_red_sym->rot[i], t_sym->rot[i]);
mat_copy_vector_d3(t_red_sym->trans[i], t_sym->trans[i]);
}
sym_free_symmetry(t_sym);
t_sym = NULL;
t_sym = t_red_sym;
t_red_sym = NULL;
}
return t_sym;
}
SpglibDataset * spg_get_dataset( SPGCONST double lattice[3][3],
SPGCONST double position[][3],
const int types[],
const int num_atom,
const double symprec )
{
int i, j;
int *mapping_table, *wyckoffs, *equiv_atoms, *equiv_atoms_prim;
Spacegroup spacegroup;
SpglibDataset *dataset;
Cell *cell, *primitive;
double inv_mat[3][3];
Symmetry *symmetry;
VecDBL *pure_trans;
dataset = (SpglibDataset*) malloc( sizeof( SpglibDataset ) );
cell = cel_alloc_cell( num_atom );
cel_set_cell( cell, lattice, position, types );
pure_trans = sym_get_pure_translation( cell, symprec );
mapping_table = (int*) malloc( sizeof(int) * cell->size );
primitive = prm_get_primitive( mapping_table, cell, pure_trans, symprec );
mat_free_VecDBL( pure_trans );
spacegroup = spa_get_spacegroup_with_primitive( primitive, symprec );
/* Spacegroup type, transformation matrix, origin shift */
if ( spacegroup.number > 0 ) {
dataset->spacegroup_number = spacegroup.number;
strcpy( dataset->international_symbol, spacegroup.international_short);
strcpy( dataset->hall_symbol, spacegroup.hall_symbol);
mat_inverse_matrix_d3( inv_mat, lattice, symprec );
mat_multiply_matrix_d3( dataset->transformation_matrix,
inv_mat,
spacegroup.bravais_lattice );
mat_copy_vector_d3( dataset->origin_shift, spacegroup.origin_shift );
}
/* Wyckoff positions */
wyckoffs = (int*) malloc( sizeof(int) * primitive->size );
equiv_atoms_prim = (int*) malloc( sizeof(int) * primitive->size );
for ( i = 0; i < primitive->size; i++ ) {
wyckoffs[i] = -1;
equiv_atoms_prim[i] = -1;
}
ref_get_Wyckoff_positions( wyckoffs,
equiv_atoms_prim,
primitive,
&spacegroup,
symprec );
dataset->n_atoms = cell->size;
dataset->wyckoffs = (int*) malloc( sizeof(int) * cell->size );
for ( i = 0; i < cell->size; i++ ) {
dataset->wyckoffs[i] = wyckoffs[ mapping_table[i] ];
}
free( wyckoffs );
wyckoffs = NULL;
dataset->equivalent_atoms = (int*) malloc( sizeof(int) * cell->size );
equiv_atoms = (int*) malloc( sizeof(int) * primitive->size );
for ( i = 0; i < primitive->size; i++ ) {
for ( j = 0; j < cell->size; j++ ) {
if ( mapping_table[j] == equiv_atoms_prim[i] ) {
equiv_atoms[i] = j;
break;
}
}
}
for ( i = 0; i < cell->size; i++ ) {
dataset->equivalent_atoms[i] = equiv_atoms[ mapping_table[i] ];
}
free( equiv_atoms );
equiv_atoms = NULL;
free( equiv_atoms_prim );
equiv_atoms_prim = NULL;
free( mapping_table );
mapping_table = NULL;
/* Symmetry operations */
symmetry = ref_get_refined_symmetry_operations( cell,
primitive->lattice,
&spacegroup,
symprec );
cel_free_cell( cell );
cel_free_cell( primitive );
dataset->rotations = (int (*)[3][3]) malloc(sizeof(int[3][3]) * symmetry->size );
dataset->translations = (double (*)[3]) malloc(sizeof(double[3]) * symmetry->size );
dataset->n_operations = symmetry->size;
for ( i = 0; i < symmetry->size; i++ ) {
mat_copy_matrix_i3( dataset->rotations[i], symmetry->rot[i] );
mat_copy_vector_d3( dataset->translations[i], symmetry->trans[i] );
}
sym_free_symmetry( symmetry );
return dataset;
}
static Symmetry * reduce_symmetry_in_frame(const int frame[3],
SPGCONST Symmetry *prim_sym,
SPGCONST int t_mat[3][3],
SPGCONST double lattice[3][3],
const int multiplicity,
const double symprec)
{
int i, j, k, l, num_trans, size_sym_orig;
Symmetry *symmetry, *t_sym;
double inv_tmat[3][3], tmp_mat[3][3], tmp_rot_d[3][3], tmp_lat_d[3][3], tmp_lat_i[3][3];
int tmp_rot_i[3][3];
VecDBL *pure_trans, *lattice_trans;
mat_cast_matrix_3i_to_3d(tmp_mat, t_mat);
mat_inverse_matrix_d3(inv_tmat, tmp_mat, symprec);
/* transformed lattice points */
lattice_trans = mat_alloc_VecDBL(frame[0]*frame[1]*frame[2]);
num_trans = 0;
for (i = 0; i < frame[0]; i++) {
for (j = 0; j < frame[1]; j++) {
for (k = 0; k < frame[2]; k++) {
lattice_trans->vec[num_trans][0] = i;
lattice_trans->vec[num_trans][1] = j;
lattice_trans->vec[num_trans][2] = k;
mat_multiply_matrix_vector_d3(lattice_trans->vec[num_trans],
inv_tmat,
lattice_trans->vec[num_trans]);
for (l = 0; l < 3; l++) {
/* t' = T^-1*t */
lattice_trans->vec[num_trans][l] = \
mat_Dmod1(lattice_trans->vec[num_trans][l]);
}
num_trans++;
}
}
}
/* transformed symmetry operations of primitive cell */
t_sym = sym_alloc_symmetry(prim_sym->size);
size_sym_orig = 0;
for (i = 0; i < prim_sym->size; i++) {
/* R' = T^-1*R*T */
mat_multiply_matrix_di3(tmp_mat, inv_tmat, prim_sym->rot[i]);
mat_multiply_matrix_di3(tmp_rot_d, tmp_mat, t_mat);
mat_cast_matrix_3d_to_3i(tmp_rot_i, tmp_rot_d);
mat_multiply_matrix_di3(tmp_lat_i, lattice, tmp_rot_i);
mat_multiply_matrix_d3(tmp_lat_d, lattice, tmp_rot_d);
if (mat_check_identity_matrix_d3(tmp_lat_i, tmp_lat_d, symprec)) {
mat_copy_matrix_i3(t_sym->rot[size_sym_orig], tmp_rot_i);
/* t' = T^-1*t */
mat_multiply_matrix_vector_d3(t_sym->trans[size_sym_orig],
inv_tmat, prim_sym->trans[i]);
size_sym_orig++;
}
}
/* reduce lattice points */
pure_trans = reduce_lattice_points(lattice,
lattice_trans,
symprec);
if (! (pure_trans->size == multiplicity)) {
symmetry = sym_alloc_symmetry(0);
goto ret;
}
/* copy symmetry operations upon lattice points */
symmetry = sym_alloc_symmetry(pure_trans->size * size_sym_orig);
for (i = 0; i < pure_trans->size; i++) {
for (j = 0; j < size_sym_orig; j++) {
mat_copy_matrix_i3(symmetry->rot[size_sym_orig * i + j],
t_sym->rot[j]);
mat_copy_vector_d3(symmetry->trans[size_sym_orig * i + j],
t_sym->trans[j]);
for (k = 0; k < 3; k++) {
symmetry->trans[size_sym_orig * i + j][k] += pure_trans->vec[i][k];
symmetry->trans[size_sym_orig * i + j][k] = \
mat_Dmod1(symmetry->trans[size_sym_orig * i + j][k]);
}
}
}
ret:
mat_free_VecDBL(lattice_trans);
mat_free_VecDBL(pure_trans);
sym_free_symmetry(t_sym);
return symmetry;
}
/* Return 0 if failed */
static int get_symmetry_with_collinear_spin(int rotation[][3][3],
double translation[][3],
int equivalent_atoms[],
const int max_size,
SPGCONST double lattice[3][3],
SPGCONST double position[][3],
const int types[],
const double spins[],
const int num_atom,
const double symprec)
{
int i, size;
Symmetry *symmetry, *sym_nonspin;
Cell *cell;
SpglibDataset *dataset;
size = 0;
symmetry = NULL;
sym_nonspin = NULL;
cell = NULL;
dataset = NULL;
if ((cell = cel_alloc_cell(num_atom)) == NULL) {
goto err;
}
cel_set_cell(cell, lattice, position, types);
if ((dataset = get_dataset(lattice,
position,
types,
num_atom,
0,
symprec)) == NULL) {
cel_free_cell(cell);
goto err;
}
if ((sym_nonspin = sym_alloc_symmetry(dataset->n_operations)) == NULL) {
spg_free_dataset(dataset);
cel_free_cell(cell);
goto err;
}
for (i = 0; i < dataset->n_operations; i++) {
mat_copy_matrix_i3(sym_nonspin->rot[i], dataset->rotations[i]);
mat_copy_vector_d3(sym_nonspin->trans[i], dataset->translations[i]);
}
spg_free_dataset(dataset);
if ((symmetry = spn_get_collinear_operations(equivalent_atoms,
sym_nonspin,
cell,
spins,
symprec)) == NULL) {
sym_free_symmetry(sym_nonspin);
cel_free_cell(cell);
goto err;
}
sym_free_symmetry(sym_nonspin);
if (symmetry->size > max_size) {
fprintf(stderr, "spglib: Indicated max size(=%d) is less than number ",
max_size);
fprintf(stderr, "spglib: of symmetry operations(=%d).\n", symmetry->size);
sym_free_symmetry(symmetry);
goto err;
}
for (i = 0; i < symmetry->size; i++) {
mat_copy_matrix_i3(rotation[i], symmetry->rot[i]);
mat_copy_vector_d3(translation[i], symmetry->trans[i]);
}
size = symmetry->size;
cel_free_cell(cell);
sym_free_symmetry(symmetry);
return size;
err:
return 0;
}
static Symmetry * reduce_symmetry_in_frame( const int frame[3],
SPGCONST Symmetry *prim_sym,
SPGCONST int t_mat[3][3],
SPGCONST double lattice[3][3],
const double symprec )
{
int i, j, k, l, n, num_op, is_found;
Symmetry *symmetry, *t_sym;
double inv_mat[3][3], tmp_mat[3][3];
VecDBL *t, *lattice_trans;
mat_cast_matrix_3i_to_3d( tmp_mat, t_mat );
mat_inverse_matrix_d3( inv_mat, tmp_mat, symprec );
/* transformed lattice points */
lattice_trans = mat_alloc_VecDBL( frame[0]*frame[1]*frame[2] );
n = 0;
for ( i = 0; i < frame[0]; i++ ) {
for ( j = 0; j < frame[1]; j++ ) {
for ( k = 0; k < frame[2]; k++ ) {
lattice_trans->vec[n][0] = i;
lattice_trans->vec[n][1] = j;
lattice_trans->vec[n][2] = k;
mat_multiply_matrix_vector_d3( lattice_trans->vec[n],
inv_mat,
lattice_trans->vec[n] );
for ( l = 0; l < 3; l++ ) {
/* t' = T^-1*t */
lattice_trans->vec[n][l] = mat_Dmod1( lattice_trans->vec[n][l] );
}
n++;
}
}
}
/* transformed symmetry operations of primitive cell */
t_sym = sym_alloc_symmetry( prim_sym->size );
for ( i = 0; i < prim_sym->size; i++ ) {
/* R' = T^-1*R*T */
mat_multiply_matrix_di3( tmp_mat, inv_mat, prim_sym->rot[i] );
mat_multiply_matrix_di3( tmp_mat, tmp_mat, t_mat );
mat_cast_matrix_3d_to_3i( t_sym->rot[i], tmp_mat );
/* t' = T^-1*t */
mat_multiply_matrix_vector_d3( t_sym->trans[i], inv_mat, prim_sym->trans[ i ] );
}
/* reduce lattice points */
num_op = 0;
t = mat_alloc_VecDBL( lattice_trans->size );
for ( i = 0; i < lattice_trans->size; i++ ) {
is_found = 0;
for ( j = 0; j < num_op; j++ ) {
if ( cel_is_overlap( lattice_trans->vec[i], t->vec[j], lattice, symprec ) ) {
is_found = 1;
break;
}
}
if ( ! is_found ) {
mat_copy_vector_d3( t->vec[num_op], lattice_trans->vec[i] );
num_op++;
}
}
/* copy symmetry operations upon lattice points */
symmetry = sym_alloc_symmetry( num_op * t_sym->size );
for ( i = 0; i < num_op; i++ ) {
for ( j = 0; j < t_sym->size; j++ ) {
mat_copy_matrix_i3( symmetry->rot[ t_sym->size * i + j ], t_sym->rot[j] );
mat_copy_vector_d3( symmetry->trans[ t_sym->size * i + j ], t_sym->trans[j] );
for ( k = 0; k < 3; k++ ) {
symmetry->trans[ t_sym->size * i + j ][k] += t->vec[i][k];
symmetry->trans[ t_sym->size * i + j ][k] = \
mat_Dmod1( symmetry->trans[ t_sym->size * i + j ][k] );
}
}
}
mat_free_VecDBL( t );
sym_free_symmetry( t_sym );
return symmetry;
}
/* Return 0 if failed */
static int set_dataset(SpglibDataset * dataset,
SPGCONST Cell * cell,
SPGCONST Cell * primitive,
SPGCONST Spacegroup * spacegroup,
const int * mapping_table,
const double tolerance)
{
int i;
double inv_mat[3][3];
Cell *bravais;
Symmetry *symmetry;
bravais = NULL;
symmetry = NULL;
/* Spacegroup type, transformation matrix, origin shift */
dataset->n_atoms = cell->size;
dataset->spacegroup_number = spacegroup->number;
dataset->hall_number = spacegroup->hall_number;
strcpy(dataset->international_symbol, spacegroup->international_short);
strcpy(dataset->hall_symbol, spacegroup->hall_symbol);
strcpy(dataset->setting, spacegroup->setting);
mat_inverse_matrix_d3(inv_mat, cell->lattice, tolerance);
mat_multiply_matrix_d3(dataset->transformation_matrix,
inv_mat,
spacegroup->bravais_lattice);
mat_copy_vector_d3(dataset->origin_shift, spacegroup->origin_shift);
/* Symmetry operations */
if ((symmetry = ref_get_refined_symmetry_operations(cell,
primitive,
spacegroup,
tolerance)) == NULL) {
return 0;
}
dataset->n_operations = symmetry->size;
if ((dataset->rotations =
(int (*)[3][3]) malloc(sizeof(int[3][3]) * dataset->n_operations))
== NULL) {
warning_print("spglib: Memory could not be allocated.");
goto err;
}
if ((dataset->translations =
(double (*)[3]) malloc(sizeof(double[3]) * dataset->n_operations))
== NULL) {
warning_print("spglib: Memory could not be allocated.");
goto err;
}
for (i = 0; i < symmetry->size; i++) {
mat_copy_matrix_i3(dataset->rotations[i], symmetry->rot[i]);
mat_copy_vector_d3(dataset->translations[i], symmetry->trans[i]);
}
/* Wyckoff positions */
if ((dataset->wyckoffs = (int*) malloc(sizeof(int) * dataset->n_atoms))
== NULL) {
warning_print("spglib: Memory could not be allocated.");
goto err;
}
if ((dataset->equivalent_atoms =
(int*) malloc(sizeof(int) * dataset->n_atoms))
== NULL) {
warning_print("spglib: Memory could not be allocated.");
goto err;
}
if ((bravais = ref_get_Wyckoff_positions(dataset->wyckoffs,
dataset->equivalent_atoms,
primitive,
cell,
spacegroup,
symmetry,
mapping_table,
tolerance)) == NULL) {
goto err;
}
dataset->n_brv_atoms = bravais->size;
mat_copy_matrix_d3(dataset->brv_lattice, bravais->lattice);
if ((dataset->brv_positions =
(double (*)[3]) malloc(sizeof(double[3]) * dataset->n_brv_atoms))
== NULL) {
warning_print("spglib: Memory could not be allocated.");
goto err;
}
if ((dataset->brv_types = (int*) malloc(sizeof(int) * dataset->n_brv_atoms))
== NULL) {
warning_print("spglib: Memory could not be allocated.");
goto err;
}
for (i = 0; i < dataset->n_brv_atoms; i++) {
mat_copy_vector_d3(dataset->brv_positions[i], bravais->position[i]);
dataset->brv_types[i] = bravais->types[i];
}
cel_free_cell(bravais);
sym_free_symmetry(symmetry);
return 1;
err:
if (dataset->brv_positions != NULL) {
free(dataset->brv_positions);
dataset->brv_positions = NULL;
}
if (bravais != NULL) {
cel_free_cell(bravais);
}
if (dataset->equivalent_atoms != NULL) {
free(dataset->equivalent_atoms);
dataset->equivalent_atoms = NULL;
}
if (dataset->wyckoffs != NULL) {
free(dataset->wyckoffs);
dataset->wyckoffs = NULL;
}
if (dataset->translations != NULL) {
free(dataset->translations);
dataset->translations = NULL;
}
if (dataset->rotations != NULL) {
free(dataset->rotations);
dataset->rotations = NULL;
}
if (symmetry != NULL) {
sym_free_symmetry(symmetry);
}
return 0;
}
