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;
}
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;
}
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;
}
/* 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;
}
/* 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;
}
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;
}
int spg_get_symmetry( 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, j, size;
Symmetry *symmetry;
Cell *cell;
cell = cel_alloc_cell( num_atom );
cel_set_cell( cell, lattice, position, types );
symmetry = sym_get_operation( cell, 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;
}
