KineticTerms
Represents the KE coefficients
__init__(self, molecule, g_derivative_threshold=0.001, gmatrix_tolerance=1e-06, use_cartesian_kinetic_energy=False, check_input_gmatrix=True, freq_tolerance=0.002, **opts):
get_terms(self, order=None, logger=None, return_expressions=False):
@classmethod
reexpress_G(self, G_expansion, forward_derivs, reverse_derivs=None, order=2):
Apply a coordinate transformation to the G-matrix
forward_derivs:Anyreverse_derivs:Anyorder:Any:returns:_
reexpress(self, forward_derivs, reverse_derivs=None, order=2):
Finds a coordinate transformation the give 0 contribution to the G-matrix
forward_derivs:Anyreverse_derivs:Anyorder:Any:returns:_
@classmethod
get_kinetic_optimized_coordinates(cls, G_expansion, order=2):
optimize_coordinates(self, order=2):