/* Each value of 'map' correspnds to the index of grid_point. */
int kpt_get_irreducible_reciprocal_mesh(int grid_address[][3],
int map[],
const int mesh[3],
const int is_shift[3],
const int is_time_reversal,
const Symmetry * symmetry)
{
int i;
PointSymmetry point_symmetry;
MatINT *rotations;
rotations = mat_alloc_MatINT(symmetry->size);
for (i = 0; i < symmetry->size; i++) {
mat_copy_matrix_i3(rotations->mat[i], symmetry->rot[i]);
}
point_symmetry = get_point_group_reciprocal(rotations,
is_time_reversal);
mat_free_MatINT(rotations);
#ifdef _OPENMP
return get_ir_reciprocal_mesh_openmp(grid_address,
map,
mesh,
is_shift,
&point_symmetry);
#else
return get_ir_reciprocal_mesh(grid_address,
map,
mesh,
is_shift,
&point_symmetry);
#endif
}
int spg_get_grid_points_by_rotations(int rot_grid_points[],
const int address_orig[3],
const int num_rot,
SPGCONST int rot_reciprocal[][3][3],
const int mesh[3],
const int is_shift[3])
{
int i;
MatINT *rot;
rot = NULL;
if ((rot = mat_alloc_MatINT(num_rot)) == NULL) {
return 0;
}
for (i = 0; i < num_rot; i++) {
mat_copy_matrix_i3(rot->mat[i], rot_reciprocal[i]);
}
kpt_get_grid_points_by_rotations(rot_grid_points,
address_orig,
rot,
mesh,
is_shift);
mat_free_MatINT(rot);
return 1;
}
static int extract_triplets_reciprocal_mesh_at_q(int triplets_at_q[][3],
int weight_triplets_at_q[],
const int fixed_grid_number,
const int num_triplets,
SPGCONST int triplets[][3],
const int mesh[3],
const int is_time_reversal,
const int num_rot,
SPGCONST int rotations[][3][3])
{
MatINT *rot_real;
int i, num_ir;
rot_real = mat_alloc_MatINT(num_rot);
for (i = 0; i < num_rot; i++) {
mat_copy_matrix_i3(rot_real->mat[i], rotations[i]);
}
num_ir = kpt_extract_triplets_reciprocal_mesh_at_q(triplets_at_q,
weight_triplets_at_q,
fixed_grid_number,
num_triplets,
triplets,
mesh,
is_time_reversal,
rot_real);
mat_free_MatINT(rot_real);
return num_ir;
}
static int get_triplets_reciprocal_mesh_at_q(int map_triplets[],
int map_q[],
int grid_address[][3],
const int grid_point,
const int mesh[3],
const int is_time_reversal,
const int num_rot,
SPGCONST int rotations[][3][3])
{
MatINT *rot_real;
int i, num_ir;
rot_real = mat_alloc_MatINT(num_rot);
for (i = 0; i < num_rot; i++) {
mat_copy_matrix_i3(rot_real->mat[i], rotations[i]);
}
num_ir = kpt_get_ir_triplets_at_q(map_triplets,
map_q,
grid_address,
grid_point,
mesh,
is_time_reversal,
rot_real);
mat_free_MatINT(rot_real);
return num_ir;
}
static int get_stabilized_reciprocal_mesh(int grid_address[][3],
int map[],
const int mesh[3],
const int is_shift[3],
const int is_time_reversal,
const int num_rot,
SPGCONST int rotations[][3][3],
const int num_q,
SPGCONST double qpoints[][3])
{
MatINT *rot_real;
int i, num_ir;
rot_real = mat_alloc_MatINT(num_rot);
for (i = 0; i < num_rot; i++) {
mat_copy_matrix_i3(rot_real->mat[i], rotations[i]);
}
num_ir = kpt_get_stabilized_reciprocal_mesh(grid_address,
map,
mesh,
is_shift,
is_time_reversal,
rot_real,
num_q,
qpoints);
mat_free_MatINT(rot_real);
return num_ir;
}
/*---------*/
static int get_ir_reciprocal_mesh(int grid_address[][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)
{
SpglibDataset *dataset;
int num_ir, i;
MatINT *rotations;
dataset = get_dataset(lattice,
position,
types,
num_atom,
symprec);
rotations = mat_alloc_MatINT(dataset->n_operations);
for (i = 0; i < dataset->n_operations; i++) {
mat_copy_matrix_i3(rotations->mat[i], dataset->rotations[i]);
}
num_ir = kpt_get_irreducible_reciprocal_mesh(grid_address,
map,
mesh,
is_shift,
is_time_reversal,
rotations);
mat_free_MatINT(rotations);
spg_free_dataset(dataset);
return num_ir;
}
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;
}
static MatINT *get_point_group_reciprocal_with_q(const MatINT * rot_reciprocal,
const double symprec,
const int num_q,
SPGCONST double qpoints[][3])
{
int i, j, k, l, is_all_ok, num_rot;
int *ir_rot;
double q_rot[3], diff[3];
MatINT * rot_reciprocal_q;
is_all_ok = 0;
num_rot = 0;
ir_rot = (int*)malloc(sizeof(int) * rot_reciprocal->size);
for (i = 0; i < rot_reciprocal->size; i++) {
ir_rot[i] = -1;
}
for (i = 0; i < rot_reciprocal->size; i++) {
for (j = 0; j < num_q; j++) {
is_all_ok = 0;
mat_multiply_matrix_vector_id3(q_rot,
rot_reciprocal->mat[i],
qpoints[j]);
for (k = 0; k < num_q; k++) {
for (l = 0; l < 3; l++) {
diff[l] = q_rot[l] - qpoints[k][l];
diff[l] -= mat_Nint(diff[l]);
}
if (mat_Dabs(diff[0]) < symprec &&
mat_Dabs(diff[1]) < symprec &&
mat_Dabs(diff[2]) < symprec) {
is_all_ok = 1;
break;
}
}
if (! is_all_ok) {
break;
}
}
if (is_all_ok) {
ir_rot[num_rot] = i;
num_rot++;
}
}
rot_reciprocal_q = mat_alloc_MatINT(num_rot);
for (i = 0; i < num_rot; i++) {
mat_copy_matrix_i3(rot_reciprocal_q->mat[i],
rot_reciprocal->mat[ir_rot[i]]);
}
free(ir_rot);
return rot_reciprocal_q;
}
static void get_proper_rotation(int prop_rot[3][3],
SPGCONST int rot[3][3])
{
if (mat_get_determinant_i3(rot) == -1) {
mat_multiply_matrix_i3(prop_rot, inversion, rot);
} else {
mat_copy_matrix_i3(prop_rot, rot);
}
}
/* pointgroup is modified. */
void ptg_get_transformation_matrix( Pointgroup * pointgroup,
const Symmetry * symmetry )
{
int axes[3];
int transform_mat[3][3];
get_axes( axes, pointgroup->laue, symmetry );
get_transform_matrix( transform_mat, axes );
mat_copy_matrix_i3( pointgroup->transform_mat, transform_mat );
}
static PointSymmetry get_lattice_symmetry(SPGCONST Cell *cell,
const double symprec)
{
int i, j, k, num_sym;
int axes[3][3];
double lattice[3][3], min_lattice[3][3];
double metric[3][3], metric_orig[3][3];
PointSymmetry lattice_sym;
debug_print("get_lattice_symmetry:\n");
if (! lat_smallest_lattice_vector(min_lattice,
cell->lattice,
symprec)) {
goto err;
}
mat_get_metric(metric_orig, min_lattice);
num_sym = 0;
for (i = 0; i < 26; i++) {
for (j = 0; j < 26; j++) {
for (k = 0; k < 26; k++) {
set_axes(axes, i, j, k);
if (! ((mat_get_determinant_i3(axes) == 1) ||
(mat_get_determinant_i3(axes) == -1))) {
continue;
}
mat_multiply_matrix_di3(lattice, min_lattice, axes);
mat_get_metric(metric, lattice);
if (is_identity_metric(metric, metric_orig, symprec)) {
mat_copy_matrix_i3(lattice_sym.rot[num_sym], axes);
num_sym++;
}
if (num_sym > 48) {
warning_print("spglib: Too many lattice symmetries was found.\n");
warning_print(" Tolerance may be too large ");
warning_print("(line %d, %s).\n", __LINE__, __FILE__);
goto err;
}
}
}
}
lattice_sym.size = num_sym;
return transform_pointsymmetry(&lattice_sym,
cell->lattice,
min_lattice);
err:
lattice_sym.size = 0;
return lattice_sym;
}
static MatINT *get_point_group_reciprocal(const MatINT * rotations,
const int is_time_reversal)
{
int i, j, num_rot;
MatINT *rot_reciprocal, *rot_return;
int *unique_rot;
SPGCONST int inversion[3][3] = {
{-1, 0, 0 },
{ 0,-1, 0 },
{ 0, 0,-1 }
};
if (is_time_reversal) {
rot_reciprocal = mat_alloc_MatINT(rotations->size * 2);
} else {
rot_reciprocal = mat_alloc_MatINT(rotations->size);
}
unique_rot = (int*)malloc(sizeof(int) * rot_reciprocal->size);
for (i = 0; i < rot_reciprocal->size; i++) {
unique_rot[i] = -1;
}
for (i = 0; i < rotations->size; i++) {
mat_transpose_matrix_i3(rot_reciprocal->mat[i], rotations->mat[i]);
if (is_time_reversal) {
mat_multiply_matrix_i3(rot_reciprocal->mat[rotations->size+i],
inversion,
rot_reciprocal->mat[i]);
}
}
num_rot = 0;
for (i = 0; i < rot_reciprocal->size; i++) {
for (j = 0; j < num_rot; j++) {
if (mat_check_identity_matrix_i3(rot_reciprocal->mat[unique_rot[j]],
rot_reciprocal->mat[i])) {
goto escape;
}
}
unique_rot[num_rot] = i;
num_rot++;
escape:
;
}
rot_return = mat_alloc_MatINT(num_rot);
for (i = 0; i < num_rot; i++) {
mat_copy_matrix_i3(rot_return->mat[i], rot_reciprocal->mat[unique_rot[i]]); }
free(unique_rot);
mat_free_MatINT(rot_reciprocal);
return rot_return;
}
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);
}
void mat_multiply_matrix_i3(int m[3][3], const int a[3][3], const int b[3][3])
{
int i, j; /* a_ij */
int c[3][3];
for (i = 0; i < 3; i++) {
for (j = 0; j < 3; j++) {
c[i][j] =
a[i][0] * b[0][j] + a[i][1] * b[1][j] + a[i][2] * b[2][j];
}
}
mat_copy_matrix_i3(m, c);
}
static Symmetry * get_primitive_db_symmetry(SPGCONST double t_mat[3][3],
const Symmetry *conv_sym,
const double symprec)
{
int i, j, num_op;
double inv_mat[3][3], tmp_mat[3][3];
MatINT *r_prim;
VecDBL *t_prim;
Symmetry *prim_sym;
r_prim = mat_alloc_MatINT(conv_sym->size);
t_prim = mat_alloc_VecDBL(conv_sym->size);
mat_inverse_matrix_d3(inv_mat, t_mat, symprec);
num_op = 0;
for (i = 0; i < conv_sym->size; i++) {
for (j = 0; j < i; j++) {
if (mat_check_identity_matrix_i3(conv_sym->rot[i],
conv_sym->rot[j])) {
goto pass;
}
}
/* R' = T*R*T^-1 */
mat_multiply_matrix_di3(tmp_mat, t_mat, conv_sym->rot[i]);
mat_multiply_matrix_d3(tmp_mat, tmp_mat, inv_mat);
mat_cast_matrix_3d_to_3i(r_prim->mat[ num_op ], tmp_mat);
/* t' = T*t */
mat_multiply_matrix_vector_d3(t_prim->vec[ num_op ],
t_mat,
conv_sym->trans[ i ]);
num_op++;
pass:
;
}
prim_sym = sym_alloc_symmetry(num_op);
for (i = 0; i < num_op; i++) {
mat_copy_matrix_i3(prim_sym->rot[i], r_prim->mat[i]);
for (j = 0; j < 3; j++) {
prim_sym->trans[i][j] = t_prim->vec[i][j] - mat_Nint(t_prim->vec[i][j]);
}
}
mat_free_MatINT(r_prim);
mat_free_VecDBL(t_prim);
return prim_sym;
}
SpglibTriplets * spg_get_triplets_reciprocal_mesh( const int mesh[3],
const int is_time_reversal,
SPGCONST double lattice[3][3],
const int num_rot,
SPGCONST int rotations[][3][3],
const double symprec )
{
int i, j, num_grid;
MatINT *rot_real;
Triplets *tps;
SpglibTriplets *spg_triplets;
num_grid = mesh[0] * mesh[1] * mesh[2];
rot_real = mat_alloc_MatINT( num_rot );
for ( i = 0; i < num_rot; i++ ) {
mat_copy_matrix_i3( rot_real->mat[i], rotations[i] );
}
tps = kpt_get_triplets_reciprocal_mesh( mesh,
is_time_reversal,
lattice,
rot_real,
symprec );
mat_free_MatINT( rot_real );
spg_triplets = (SpglibTriplets*) malloc( sizeof( SpglibTriplets ) );
spg_triplets->size = tps->size;
spg_triplets->triplets = (int (*)[3]) malloc( sizeof(int[3]) * tps->size );
spg_triplets->weights = (int*) malloc( sizeof(int) * tps->size );
spg_triplets->mesh_points = (int (*)[3]) malloc( sizeof(int[3]) * num_grid );
for ( i = 0; i < 3; i++ ) {
spg_triplets->mesh[i] = tps->mesh[i];
}
for ( i = 0; i < num_grid; i++ ) {
for ( j = 0; j < 3; j++ ) {
spg_triplets->mesh_points[i][j] = tps->mesh_points[i][j];
}
}
for ( i = 0; i < tps->size; i++ ) {
for ( j = 0; j < 3; j++ ) {
spg_triplets->triplets[i][j] = tps->triplets[i][j];
}
spg_triplets->weights[i] = tps->weights[i];
}
kpt_free_triplets( tps );
return spg_triplets;
}
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;
}
/* num_q is the number of the qpoints. */
static PointSymmetry get_point_group_reciprocal(const MatINT * rotations,
const int is_time_reversal)
{
int i, j, num_pt = 0;
MatINT *rot_reciprocal;
PointSymmetry point_symmetry;
SPGCONST int inversion[3][3] = {
{-1, 0, 0 },
{ 0,-1, 0 },
{ 0, 0,-1 }
};
if (is_time_reversal) {
rot_reciprocal = mat_alloc_MatINT(rotations->size * 2);
} else {
rot_reciprocal = mat_alloc_MatINT(rotations->size);
}
for (i = 0; i < rotations->size; i++) {
mat_transpose_matrix_i3(rot_reciprocal->mat[i], rotations->mat[i]);
if (is_time_reversal) {
mat_multiply_matrix_i3(rot_reciprocal->mat[rotations->size+i],
inversion,
rot_reciprocal->mat[i]);
}
}
for (i = 0; i < rot_reciprocal->size; i++) {
for (j = 0; j < num_pt; j++) {
if (mat_check_identity_matrix_i3(point_symmetry.rot[j],
rot_reciprocal->mat[i])) {
goto escape;
}
}
mat_copy_matrix_i3(point_symmetry.rot[num_pt],
rot_reciprocal->mat[i]);
num_pt++;
escape:
;
}
point_symmetry.size = num_pt;
mat_free_MatINT(rot_reciprocal);
return point_symmetry;
}
void mat_transpose_matrix_i3(int a[3][3], const int b[3][3])
{
int c[3][3];
c[0][0] = b[0][0];
c[0][1] = b[1][0];
c[0][2] = b[2][0];
c[1][0] = b[0][1];
c[1][1] = b[1][1];
c[1][2] = b[2][1];
c[2][0] = b[0][2];
c[2][1] = b[1][2];
c[2][2] = b[2][2];
mat_copy_matrix_i3(a, c);
}
/* Return NULL if failed */
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;
symmetry = NULL;
symmetry_reduced = NULL;
pure_trans_reduced = NULL;
multi = pure_trans->size;
if ((symmetry = sym_alloc_symmetry(multi)) == NULL) {
return NULL;
}
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]);
}
if ((symmetry_reduced =
reduce_operation(cell, symmetry, symprec, angle_tolerance)) == NULL) {
sym_free_symmetry(symmetry);
symmetry = NULL;
return NULL;
}
sym_free_symmetry(symmetry);
symmetry = NULL;
multi = symmetry_reduced->size;
if ((pure_trans_reduced = mat_alloc_VecDBL(multi)) == NULL) {
sym_free_symmetry(symmetry_reduced);
symmetry_reduced = NULL;
return NULL;
}
for (i = 0; i < multi; i++) {
mat_copy_vector_d3(pure_trans_reduced->vec[i], symmetry_reduced->trans[i]);
}
sym_free_symmetry(symmetry_reduced);
symmetry_reduced = NULL;
return pure_trans_reduced;
}
/* 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 PointSymmetry
get_point_group_reciprocal_with_q(SPGCONST PointSymmetry * pointgroup,
const double symprec,
const int num_q,
SPGCONST double qpoints[][3])
{
int i, j, k, l, is_all_ok=0, num_ptq = 0;
double q_rot[3], diff[3];
PointSymmetry pointgroup_q;
for (i = 0; i < pointgroup->size; i++) {
for (j = 0; j < num_q; j++) {
is_all_ok = 0;
mat_multiply_matrix_vector_id3(q_rot,
pointgroup->rot[i],
qpoints[j]);
for (k = 0; k < num_q; k++) {
for (l = 0; l < 3; l++) {
diff[l] = q_rot[l] - qpoints[k][l];
diff[l] -= mat_Nint(diff[l]);
}
if (mat_Dabs(diff[0]) < symprec &&
mat_Dabs(diff[1]) < symprec &&
mat_Dabs(diff[2]) < symprec) {
is_all_ok = 1;
break;
}
}
if (! is_all_ok) {
break;
}
}
if (is_all_ok) {
mat_copy_matrix_i3(pointgroup_q.rot[num_ptq], pointgroup->rot[i]);
num_ptq++;
}
}
pointgroup_q.size = num_ptq;
return pointgroup_q;
}
static void set_translation_with_origin_shift(Symmetry *conv_sym,
const double origin_shift[3])
{
int i, j;
double tmp_vec[3];
int tmp_mat[3][3];
/* t' = t - (R-E)w, w is the origin shift */
for (i = 0; i < conv_sym->size; i++) {
mat_copy_matrix_i3(tmp_mat, conv_sym->rot[i]);
tmp_mat[0][0]--;
tmp_mat[1][1]--;
tmp_mat[2][2]--;
mat_multiply_matrix_vector_id3(tmp_vec, tmp_mat, origin_shift);
for (j = 0; j < 3; j++) {
conv_sym->trans[i][j] -= tmp_vec[j];
}
}
}
/* Return 0 if failed */
static int get_symmetry_from_dataset(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, num_sym;
SpglibDataset *dataset;
num_sym = 0;
dataset = NULL;
if ((dataset = get_dataset(lattice,
position,
types,
num_atom,
0,
symprec)) == NULL) {
return 0;
}
if (dataset->n_operations > max_size) {
fprintf(stderr,
"spglib: Indicated max size(=%d) is less than number ", max_size);
fprintf(stderr,
"spglib: of symmetry operations(=%d).\n", dataset->n_operations);
goto ret;
}
num_sym = dataset->n_operations;
for (i = 0; i < num_sym; i++) {
mat_copy_matrix_i3(rotation[i], dataset->rotations[i]);
mat_copy_vector_d3(translation[i], dataset->translations[i]);
}
ret:
spg_free_dataset(dataset);
return num_sym;
}
static Symmetry * get_db_symmetry(const int hall_number)
{
int i;
int operation_index[2];
int rot[3][3];
double trans[3];
Symmetry *symmetry;
spgdb_get_operation_index(operation_index, hall_number);
symmetry = sym_alloc_symmetry(operation_index[0]);
for (i = 0; i < operation_index[0]; i++) {
/* rotation matrix matching and set difference of translations */
spgdb_get_operation(rot, trans, operation_index[1] + i);
mat_copy_matrix_i3(symmetry->rot[i], rot);
mat_copy_vector_d3(symmetry->trans[i], trans);
}
return symmetry;
}
static PointSymmetry get_pointsymmetry(SPGCONST int rotations[][3][3],
const int num_rotations)
{
int i, j;
PointSymmetry pointsym;
pointsym.size = 0;
for (i = 0; i < num_rotations; i++) {
for (j = 0; j < pointsym.size; j++) {
if (mat_check_identity_matrix_i3(rotations[i], pointsym.rot[j])) {
goto escape;
}
}
mat_copy_matrix_i3(pointsym.rot[pointsym.size], rotations[i]);
pointsym.size++;
escape:
;
}
return pointsym;
}
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;
}
int kpt_get_irreducible_kpoints(int map[],
SPGCONST double kpoints[][3],
const int num_kpoint,
const Symmetry * symmetry,
const int is_time_reversal,
const double symprec)
{
int i;
PointSymmetry point_symmetry;
MatINT *rotations;
rotations = mat_alloc_MatINT(symmetry->size);
for (i = 0; i < symmetry->size; i++) {
mat_copy_matrix_i3(rotations->mat[i], symmetry->rot[i]);
}
point_symmetry = get_point_group_reciprocal(rotations,
is_time_reversal);
mat_free_MatINT(rotations);
return get_ir_kpoints(map, kpoints, num_kpoint, &point_symmetry, symprec);
}
/* 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;
}
void spg_get_BZ_grid_points_by_rotations(int rot_grid_points[],
const int address_orig[3],
const int num_rot,
SPGCONST int rot_reciprocal[][3][3],
const int mesh[3],
const int is_shift[3],
const int bz_map[])
{
int i;
MatINT *rot;
rot = mat_alloc_MatINT(num_rot);
for (i = 0; i < num_rot; i++) {
mat_copy_matrix_i3(rot->mat[i], rot_reciprocal[i]);
}
kpt_get_BZ_grid_points_by_rotations(rot_grid_points,
address_orig,
rot,
mesh,
is_shift,
bz_map);
mat_free_MatINT(rot);
}
