WatsonHamiltonian#

class WatsonHamiltonian(quadratic_force_constants, cubic_force_constants, quartic_force_constants, kinetic_coefficients)[source]#

A dataclass for the force and kinetic coefficients describing a Watson Hamiltonian.

\[\mathcal{H}_{vib}(Q_1, \ldots, Q_L) = - \frac{1}{2} \sum_{l=1}^L \frac{\partial^2}{\partial Q_l^2} + V(Q_1, \ldots, Q_L)\]

Attributes

quadratic_force_constants: SparseArray | np.ndarray#: The quadratic-order force constants.

cubic_force_constants: SparseArray | np.ndarray#: The cubic-order force constants.

quartic_force_constants: SparseArray | np.ndarray#: The quartic-order force constants.

Methods