openfermion.hamiltonians.plane_wave_external_potential

Return the external potential operator in plane wave basis.

openfermion.hamiltonians.plane_wave_external_potential(
    grid: openfermion.utils.Grid,
    geometry: List[Tuple[str, Tuple[Union[int, float], Union[int, float], Union[int, float]]]
        ],
    spinless: bool,
    e_cutoff: Optional[float] = None,
    non_periodic: bool = False,
    period_cutoff: Optional[float] = None
) -> openfermion.ops.FermionOperator

The external potential resulting from electrons interacting with nuclei. It is defined here as the Fourier transform of the dual basis Hamiltonian such that is spectrally equivalent in the case of both even and odd grids. Otherwise, the two differ in the case of even grids.

grid Grid

The discretization to use.

geometry A list of tuples giving the coordinates of each atom. example is [('H', (0, 0, 0)), ('H', (0, 0, 0.7414))]. Distances in atomic units. Use atomic symbols to specify atoms.
spinless Bool, whether to use the spinless model or not.
e_cutoff float

Energy cutoff.

non_periodic bool

If the system is non-periodic, default to False.

period_cutoff float

Period cutoff, default to grid.volume_scale() ** (1. / grid.dimensions)

FermionOperator The plane wave operator.