moyo_dataset_new Interface

interface
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"))

Arguments

Type IntentOptional Attributes Name
real(kind=c_double), intent(in) :: basis(3,3)
real(kind=c_double), intent(in) :: positions(3,*)
integer(kind=c_int32_t), intent(in) :: numbers(*)
integer(kind=c_int32_t), value :: num_atoms
real(kind=c_double), value :: symprec
real(kind=c_double), value :: angle_tolerance
integer(kind=c_int32_t), value :: setting
integer(kind=c_int32_t), value :: hall_number
logical(kind=c_bool), value :: rotate_basis

Return Value type(c_ptr)

Description

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.