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fix indentions in taylor_ham
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JerryChen97 committed Jan 8, 2025
1 parent c0aac9f commit 9c891da
Showing 1 changed file with 7 additions and 7 deletions.
14 changes: 7 additions & 7 deletions pennylane/qchem/vibrational/taylor_ham.py
Original file line number Diff line number Diff line change
Expand Up @@ -303,8 +303,8 @@ def taylor_coeffs(pes, max_deg=4, min_deg=3):
>>> pes_twomode = np.zeros((1, 1, 9, 9))
>>> dipole_onemode = np.zeros((1, 9, 3))
>>> gauss_weights = np.array([3.96e-05, 4.94e-03, 8.85e-02,
4.33e-01, 7.20e-01, 4.33e-01,
8.85e-02, 4.94e-03, 3.96e-05])
4.33e-01, 7.20e-01, 4.33e-01,
8.85e-02, 4.94e-03, 3.96e-05])
>>> grid = np.array([-3.19, -2.27, -1.47, -0.72, 0.0, 0.72, 1.47, 2.27, 3.19])
>>> pes_object = qml.qchem.VibrationalPES(
freqs=np.array([0.025]),
Expand Down Expand Up @@ -359,7 +359,7 @@ def taylor_dipole_coeffs(pes, max_deg=4, min_deg=1):
>>> freqs = np.array([0.01885397])
>>> grid, weights = np.polynomial.hermite.hermgauss(9)
>>> pes_onebody = np.array([[0.05235573, 0.03093067, 0.01501878, 0.00420778, 0.0,
0.00584504, 0.02881817, 0.08483433, 0.22025702]])
0.00584504, 0.02881817, 0.08483433, 0.22025702]])
>>> pes_twobody = None
>>> dipole_onebody = np.array([[[-1.92201700e-16, 1.45397041e-16, -1.40451549e-01],
[-1.51005108e-16, 9.53185441e-17, -1.03377032e-01],
Expand All @@ -372,8 +372,8 @@ def taylor_dipole_coeffs(pes, max_deg=4, min_deg=1):
[ 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)
uloc = None, pes_data=[pes_onebody, pes_twobody],
dipole_data=[dipole_onebody], localized=False)
>>>
>>> x, y, z = qml.qchem.taylor_dipole_coeffs(vib_obj, 4, 2)
>>> print(z)
Expand Down Expand Up @@ -657,8 +657,8 @@ def taylor_hamiltonian(
>>> pes_twomode = np.zeros((1, 1, 9, 9))
>>> dipole_onemode = np.zeros((1, 9, 3))
>>> gauss_weights = np.array([3.96e-05, 4.94e-03, 8.85e-02,
4.33e-01, 7.20e-01, 4.33e-01,
8.85e-02, 4.94e-03, 3.96e-05])
4.33e-01, 7.20e-01, 4.33e-01,
8.85e-02, 4.94e-03, 3.96e-05])
>>> grid = np.array([-3.19, -2.27, -1.47, -0.72, 0.0, 0.72, 1.47, 2.27, 3.19])
>>> pes_object = qml.qchem.VibrationalPES(
freqs=np.array([0.025]),
Expand Down

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