Interaction

class emmet.core.molecules.orbitals.Interaction(perturbation_energy, energy_difference, fock_element, donor_index, acceptor_index, donor_type, acceptor_type, donor_atom1_index, acceptor_atom1_index, donor_atom2_index=None, acceptor_atom2_index=None, donor_atom3_index=None, acceptor_atom3_index=None)

Bases: MSONable

Parameters:

• perturbation_energy (float)

• energy_difference (float)

• fock_element (float)

• donor_index (int)

• acceptor_index (int)

• donor_type (str)

• acceptor_type (str)

• donor_atom1_index (int)

• acceptor_atom1_index (int)

• donor_atom2_index (int | None)

• acceptor_atom2_index (int | None)

• donor_atom3_index (int | None)

• acceptor_atom3_index (int | None)

as_dict()

A JSON serializable dict representation of an object.

classmethod from_dict(d)

Args:

d: Dict representation.

Returns:

MSONable class.