DipoleTerms

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Methods and Properties

 

__init__(self, molecule, dipole_derivatives=None, mixed_derivs=None, modes=None, mode_selection=None, mode_transformation=None, full_surface_mode_selection=None, logger=None, parallelizer=None, checkpointer=None, **opts):

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  • molecule: Molecule

    the molecule that will supply the dipole derivatives

  • mixed_derivs: bool

    whether or not the pulled derivatives are partially derivatives along the normal coords

  • modes: None | MolecularVibrations

    the normal modes to use when doing calculations

  • mode_selection: None | Iterable[int]

    the subset of normal modes to use

 

get_terms(self, order=None, logger=None):

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