ichor.core.calculators.features package
Submodules
ichor.core.calculators.features.alf_features_calculator module
- calculate_alf_features(atom: ichor.core.atoms.Atom, alf: ichor.core.atoms.ALF | List[ichor.core.atoms.ALF] | List[List[int]] | Dict[str, ichor.core.atoms.ALF], distance_unit: AtomicDistance = AtomicDistance.Bohr) ndarray
Calculates the features for the given central atom.
- :paramparam atom: an instance of the Atom class:
This atom is the central atom for which we want to calculate the C rotation matrix.
- :paramparam alf: A callable or instance of ALF that is used to
calculate the atomic local frame for the atom. This atomic local frame then defines the features which are going to be calculated. If no ALF is passed by user, then the default way of calculating ALF is used.
- :paramparam distance_unit: The distance units to use for the calculated distances
which are part of the features. The default distance is Bohr.
- Returns:
- type: np.ndarray
A 1D numpy array of shape 3N-6, where N is the number of atoms in the system which atom is a part of. If there are only two atoms, then there is only 1 feature (the distance between the atoms).