qml.qchem.VibrationalPES¶
- class VibrationalPES(freqs, grid, gauss_weights, uloc, pes_data, dipole_data, localized=True, dipole_level=1)[source]¶
Bases:
objectData class to save potential energy surface information computed along vibrational normal modes.
- Parameters
freqs (list[float]) – normal-mode frequencies in atomic units
grid (list[float]) – the sample points on the Gauss-Hermite quadrature grid
gauss_weights (list[float]) – the weights on the Gauss-Hermite quadrature grid
uloc (TensorLike[float]) – localization matrix indicating the relationship between original and localized modes
pes_data (list[TensorLike[float]]) – tuple containing one-mode, two-mode and three-mode PES
dipole_data (list[TensorLike[float]]) – tuple containing one-mode, two-mode and three-mode dipole
localized (bool) – Flag that localization of modes was used to generate PES and dipole. Default is
True.dipole_level (int) – The level up to which dipole matrix elements are to be calculated. Input values can be 1, 2, or 3 for upto one-mode dipole, two-mode dipole and three-mode dipole, respectively. Default value is 1.