WatsonHamiltonian

class WatsonHamiltonian(quadratic_force_constants, cubic_force_constants, quartic_force_constants, kinetic_coefficients)

Bases: object

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

$${\mathcal{H}}_{vib}(Q_1,\dots ,Q_L)=-\frac{1}{2}\sum _{l=1}^L\frac{{\partial }^2}{\partial Q_l^2}+V(Q_1,\dots ,Q_L)$$

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.

kinetic_coefficients: SparseArray | np.ndarray

The kinetic coefficients.

Methods