PotentialTerms
A helper class that can transform the derivatives of the potential from Cartesian to normal coordinates
__init__(self, molecule, mixed_derivs=None, modes=None, potential_derivatives=None, mode_selection=None, mode_transformation=None, full_surface_mode_selection=None, logger=None, parallelizer=None, checkpointer=None, check_input_force_constants=True, allow_higher_potential_terms=False, hessian_tolerance=0.0001, grad_tolerance=0.0001, freq_tolerance=0.002, **opts):
molecule:Moleculethe molecule that will supply the potential derivatives
mixed_derivs:boolwhether or not the pulled derivatives are partially derivatives along the normal coords
modes:None | MolecularVibrationsthe normal modes to use when doing calculations
mode_selection:None | Iterable[int]the subset of normal modes to use
@property
v_derivs(self):
get_terms(self, order=None, logger=None):
@classmethod
get_potential_optimized_coordinates(cls, V_expansion, order=2):
optimize_coordinates(self, order=2):