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.