tfep.potentials.psi4.psi4_potential_energy

tfep.potentials.psi4.psi4_potential_energy(batch_positions, name, molecule=None, positions_unit=None, energy_unit=None, write_orbitals=False, restart_file=None, precompute_gradient=True, parallelization_strategy=None, on_unconverged='raise', **kwargs)[source]

PyTorch-differentiable potential energy of a Psi4 molecule.

PyTorch ``Function``s do not accept keyword arguments. This function wraps Psi4PotentialEnergyFunc.apply() to enable standard functional notation. See the documentation on the original function for the input parameters.