openfermion.transforms.get_molecular_data

Output a MolecularData object generated from an InteractionOperator

openfermion.transforms.get_molecular_data(
    interaction_operator,
    geometry=None,
    basis=None,
    multiplicity=None,
    n_electrons=None,
    reduce_spin=True,
    data_directory=None
)

interaction_operator(InteractionOperator): two-body interaction operator defining the "molecular interaction" to be simulated. geometry(string or list of atoms): basis(string): String denoting the basis set used to discretize the system. multiplicity(int): Spin multiplicity desired in the system. n_electrons(int): Number of electrons in the system reduce_spin(bool): True if one wishes to perform spin reduction on integrals that are given in interaction operator. Assumes spatial (x) spin structure generically.

molecule(MolecularData): Instance that captures the interaction_operator converted into the format that would come from an electronic structure package adorned with some meta-data that may be useful.