moyo Module

public function moyo_version() result(version) bind(c, name="moyo_version"))

Version string of moyoc; convert with moyo_to_string. The returned string is statically allocated and must not be freed.

Arguments

Return Value type(c_ptr)

public function moyo_dataset_new(basis, positions, numbers, num_atoms, symprec, angle_tolerance, setting, hall_number, rotate_basis) result(dataset) bind(c, name="moyo_dataset_new"))

Analyze the symmetry of the given cell; returns a pointer to a MoyoDataset or NULL on failure. Pass a negative angle_tolerance to use the default tolerance; hall_number is only used with MOYO_SETTING_HALL_NUMBER.

Arguments

Return Value type(c_ptr)

public function moyo_layer_dataset_new(basis, positions, numbers, num_atoms, symprec, angle_tolerance, setting, hall_number, rotate_basis) result(dataset) bind(c, name="moyo_layer_dataset_new"))

Analyze the layer-group symmetry of the given cell; returns a pointer to a MoyoLayerDataset or NULL on failure. The third basis vector must be the aperiodic stacking direction.

Arguments

Return Value type(c_ptr)

public function moyo_collinear_magnetic_dataset_new(basis, positions, numbers, magnetic_moments, num_atoms, symprec, angle_tolerance, mag_symprec, is_axial, rotate_basis) result(dataset) bind(c, name="moyo_collinear_magnetic_dataset_new"))

Analyze the magnetic symmetry of a collinear magnetic cell; returns a pointer to a MoyoCollinearMagneticDataset or NULL on failure. Pass a negative mag_symprec to reuse symprec.

Arguments

Return Value type(c_ptr)

public function moyo_noncollinear_magnetic_dataset_new(basis, positions, numbers, magnetic_moments, num_atoms, symprec, angle_tolerance, mag_symprec, is_axial, rotate_basis) result(dataset) bind(c, name="moyo_noncollinear_magnetic_dataset_new"))

Analyze the magnetic symmetry of a non-collinear magnetic cell (magnetic_moments(:, i) is the Cartesian moment of site i); returns a pointer to a MoyoNonCollinearMagneticDataset or NULL on failure.

Arguments

Return Value type(c_ptr)

public function moyo_operations_from_number(number, setting, hall_number, primitive) result(operations) bind(c, name="moyo_operations_from_number"))

Symmetry operations for a space-group ITA number (1 - 230); returns a pointer to MoyoOperations or NULL on invalid input.

Arguments

Return Value type(c_ptr)

public function moyo_operations_from_layer_number(number, setting, hall_number, primitive) result(operations) bind(c, name="moyo_operations_from_layer_number"))

Symmetry operations for a layer-group number (1 - 80); returns a pointer to MoyoOperations or NULL on invalid input.

Arguments

Return Value type(c_ptr)

public function moyo_magnetic_operations_from_uni_number(uni_number, primitive) result(magnetic_operations) bind(c, name="moyo_magnetic_operations_from_uni_number"))

Magnetic symmetry operations for a UNI number (1 - 1651); returns a pointer to MoyoMagneticOperations or NULL on invalid input.

Arguments

Return Value type(c_ptr)

public function moyo_hall_symbol_entry_new(hall_number) result(entry) bind(c, name="moyo_hall_symbol_entry_new"))

Hall symbol entry for hall_number (1 - 530); returns a pointer to MoyoHallSymbolEntry or NULL if out of range.

Arguments

Return Value type(c_ptr)

public function moyo_layer_hall_symbol_entry_new(hall_number) result(entry) bind(c, name="moyo_layer_hall_symbol_entry_new"))

Layer Hall symbol entry for hall_number (1 - 116); returns a pointer to MoyoLayerHallSymbolEntry or NULL if out of range.

Arguments

Return Value type(c_ptr)

public function moyo_space_group_type_new(number) result(space_group_type) bind(c, name="moyo_space_group_type_new"))

Space-group type information for ITA number (1 - 230); returns a pointer to MoyoSpaceGroupType or NULL if out of range.

Arguments

Return Value type(c_ptr)

public function moyo_layer_group_type_new(number) result(layer_group_type) bind(c, name="moyo_layer_group_type_new"))

Layer-group type information for layer-group number (1 - 80); returns a pointer to MoyoLayerGroupType or NULL if out of range.

Arguments

Return Value type(c_ptr)

public function moyo_magnetic_space_group_type_new(uni_number) result(magnetic_space_group_type) bind(c, name="moyo_magnetic_space_group_type_new"))

Magnetic space-group type information for uni_number (1 - 1651); returns a pointer to MoyoMagneticSpaceGroupType or NULL if out of range.

Arguments

Return Value type(c_ptr)

public function moyo_point_group_new(prim_rotations, num_operations, basis) result(point_group) bind(c, name="moyo_point_group_new"))

Identify the point group of num_operations primitive rotations; returns a pointer to MoyoPointGroup or NULL on failure. prim_rotations points to the rotation matrices (e.g. ops%rotations or c_loc of an integer(c_int32_t) array whose (:, :, k) slices are the transposed matrices). Pass c_null_ptr as basis to assume an identity basis, or c_loc of a real(c_double) :: basis(3, 3) whose columns are the basis vectors.

Arguments

Return Value type(c_ptr)

public function moyo_space_group_new(prim_rotations, prim_translations, num_operations, basis, setting, hall_number, epsilon) result(space_group) bind(c, name="moyo_space_group_new"))

Identify the space group from num_operations primitive rotations and translations; returns a pointer to MoyoSpaceGroup or NULL on failure. Pass c_null_ptr as basis to assume an identity basis and a negative epsilon to use the default tolerance (1e-4); hall_number is only used with MOYO_SETTING_HALL_NUMBER.

Arguments

Return Value type(c_ptr)

public function moyo_layer_group_new(prim_rotations, prim_translations, num_operations, basis, setting, hall_number, epsilon) result(layer_group) bind(c, name="moyo_layer_group_new"))

Identify the layer group from num_operations primitive layer-cell rotations and translations; returns a pointer to MoyoLayerGroup or NULL on failure. Pass c_null_ptr as basis to assume an identity basis and a negative epsilon to use the default tolerance (1e-4); hall_number is only used with MOYO_LAYER_SETTING_HALL_NUMBER.

Arguments

Return Value type(c_ptr)

public function moyo_magnetic_space_group_new(prim_rotations, prim_translations, prim_time_reversals, num_operations, basis, epsilon) result(magnetic_space_group) bind(c, name="moyo_magnetic_space_group_new"))

Identify the magnetic space group from num_operations primitive magnetic operations; returns a pointer to MoyoMagneticSpaceGroup or NULL on failure. Pass c_null_ptr as basis to assume an identity basis and a negative epsilon to use the default tolerance (1e-4).

Arguments

Return Value type(c_ptr)

public subroutine moyo_dataset_free(dataset) bind(c, name="moyo_dataset_free")

Free a dataset created by moyo_dataset_new.

Arguments

public subroutine moyo_layer_dataset_free(dataset) bind(c, name="moyo_layer_dataset_free")

Free a dataset created by moyo_layer_dataset_new.

Arguments

public subroutine moyo_collinear_magnetic_dataset_free(dataset) bind(c, name="moyo_collinear_magnetic_dataset_free")

Free a dataset created by moyo_collinear_magnetic_dataset_new.

Arguments

public subroutine moyo_noncollinear_magnetic_dataset_free(dataset) bind(c, name="moyo_noncollinear_magnetic_dataset_free")

Free a dataset created by moyo_noncollinear_magnetic_dataset_new.

Arguments

public subroutine moyo_operations_free(operations) bind(c, name="moyo_operations_free")

Free operations returned by moyo_operations_from_number or moyo_operations_from_layer_number (not operations embedded in a dataset).

Arguments

public subroutine moyo_magnetic_operations_free(magnetic_operations) bind(c, name="moyo_magnetic_operations_free")

Free magnetic operations returned by moyo_magnetic_operations_from_uni_number (not operations embedded in a dataset).

Arguments

public subroutine moyo_hall_symbol_entry_free(entry) bind(c, name="moyo_hall_symbol_entry_free")

Free an entry created by moyo_hall_symbol_entry_new.

Arguments

public subroutine moyo_layer_hall_symbol_entry_free(entry) bind(c, name="moyo_layer_hall_symbol_entry_free")

Free an entry created by moyo_layer_hall_symbol_entry_new.

Arguments

public subroutine moyo_space_group_type_free(space_group_type) bind(c, name="moyo_space_group_type_free")

Free a space-group type created by moyo_space_group_type_new.

Arguments

public subroutine moyo_layer_group_type_free(layer_group_type) bind(c, name="moyo_layer_group_type_free")

Free a layer-group type created by moyo_layer_group_type_new.

Arguments

public subroutine moyo_magnetic_space_group_type_free(magnetic_space_group_type) bind(c, name="moyo_magnetic_space_group_type_free")

Free a magnetic space-group type created by moyo_magnetic_space_group_type_new.

Arguments

public subroutine moyo_point_group_free(point_group) bind(c, name="moyo_point_group_free")

Free a point group created by moyo_point_group_new.

Arguments

public subroutine moyo_space_group_free(space_group) bind(c, name="moyo_space_group_free")

Free a space group created by moyo_space_group_new.

Arguments

public subroutine moyo_layer_group_free(layer_group) bind(c, name="moyo_layer_group_free")

Free a layer group created by moyo_layer_group_new.

Arguments

public subroutine moyo_magnetic_space_group_free(magnetic_space_group) bind(c, name="moyo_magnetic_space_group_free")

Free a magnetic space group created by moyo_magnetic_space_group_new.

Arguments