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: Any
  • reverse_derivs: Any
  • order: 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: Any
  • reverse_derivs: Any
  • order: Any
  • :returns: _

 

@classmethod
get_kinetic_optimized_coordinates(cls, G_expansion, order=2): 

 

optimize_coordinates(self, order=2): 

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