FindEmptySpheresInputs
- class ase2sprkkr.bindings.xband.spheres_debug.FindEmptySpheresInputs(max_spheres: 'int', min_radius_bohr: 'float', max_radius_bohr: 'float', alat_bohr: 'float', cell_scaled: 'np.ndarray', positions_scaled: 'np.ndarray', mapping: 'np.ndarray', n_classes: 'int', n_types: 'int', symbols4: 'list[str]', atomic_numbers: 'np.ndarray', occupations: 'np.ndarray', type_eq_class: 'np.ndarray', mesh: 'np.ndarray', n_symmetry_ops: 'int', rotations: 'np.ndarray | None', translations: 'np.ndarray | None', verbose: 'int')[source]
Class hierarchy
Constructor
- Parameters:
max_spheres (int)
min_radius_bohr (float)
max_radius_bohr (float)
alat_bohr (float)
cell_scaled (ndarray)
positions_scaled (ndarray)
mapping (ndarray)
n_classes (int)
n_types (int)
symbols4 (list[str])
atomic_numbers (ndarray)
occupations (ndarray)
type_eq_class (ndarray)
mesh (ndarray)
n_symmetry_ops (int)
rotations (ndarray | None)
translations (ndarray | None)
verbose (int)
- __init__(max_spheres, min_radius_bohr, max_radius_bohr, alat_bohr, cell_scaled, positions_scaled, mapping, n_classes, n_types, symbols4, atomic_numbers, occupations, type_eq_class, mesh, n_symmetry_ops, rotations, translations, verbose)
- Parameters:
max_spheres (int)
min_radius_bohr (float)
max_radius_bohr (float)
alat_bohr (float)
cell_scaled (ndarray)
positions_scaled (ndarray)
mapping (ndarray)
n_classes (int)
n_types (int)
symbols4 (list[str])
atomic_numbers (ndarray)
occupations (ndarray)
type_eq_class (ndarray)
mesh (ndarray)
n_symmetry_ops (int)
rotations (ndarray | None)
translations (ndarray | None)
verbose (int)
- Return type:
None
- max_spheres: int
- min_radius_bohr: float
- max_radius_bohr: float
- alat_bohr: float
- cell_scaled: ndarray
- positions_scaled: ndarray
- mapping: ndarray
- n_classes: int
- n_types: int
- symbols4: list[str]
- atomic_numbers: ndarray
- occupations: ndarray
- type_eq_class: ndarray
- mesh: ndarray
- n_symmetry_ops: int
- rotations: ndarray | None
- translations: ndarray | None
- verbose: int