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qml.qchem.VibrationalPES

class VibrationalPES(freqs, grid, gauss_weights, uloc, pes_data, dipole_data, localized=True, dipole_level=1)[source]

Bases: object

Data 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.

Example

>>> freqs = np.array([0.01885397])
>>> grid, weights = np.polynomial.hermite.hermgauss(9)
>>> pes_onebody = [[0.05235573, 0.03093067, 0.01501878, 0.00420778, 0.0,
...                 0.00584504, 0.02881817, 0.08483433, 0.22025702]]
>>> pes_twobody = None
>>> dipole_onebody = [[[-1.92201700e-16,  1.45397041e-16, -1.40451549e-01],
...                    [-1.51005108e-16,  9.53185441e-17, -1.03377032e-01],
...                    [-1.22793018e-16,  7.22781963e-17, -6.92825934e-02],
...                    [-1.96537436e-16, -5.86686504e-19, -3.52245369e-02],
...                    [ 0.00000000e+00,  0.00000000e+00,  0.00000000e+00],
...                    [ 5.24758835e-17, -1.40650833e-16,  3.69955543e-02],
...                    [-4.52407941e-17,  1.38406311e-16,  7.60888733e-02],
...                    [-4.63820104e-16,  5.42928787e-17,  1.17726042e-01],
...                    [ 1.19224372e-16,  9.12491386e-17,  1.64013197e-01]]]
>>> vib_obj = qml.qchem.VibrationalPES(freqs=freqs, grid=grid, gauss_weights=weights,
...                          uloc=None, pes_data=[pes_onebody, pes_twobody],
...                          dipole_data=[dipole_onebody], localized=False)
>>> vib_obj.freqs
array([0.01885397])
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