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
)
Args |
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.
|
Returns |
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.
|