format dipole

PennyLaneAI · Jan 8, 2025 · 0eef8cc · 0eef8cc
1 parent ea0e422
commit 0eef8cc
Showing 1 changed file with 17 additions and 13 deletions.
diff --git a/pennylane/qchem/vibrational/taylor_ham.py b/pennylane/qchem/vibrational/taylor_ham.py
@@ -362,19 +362,23 @@ def taylor_dipole_coeffs(pes, max_deg=4, min_deg=1):
                                 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],
-                                    [-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)
-    >>>
+    ...                             [-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
+    ... )
     >>> x, y, z = qml.qchem.taylor_dipole_coeffs(vib_obj, 4, 2)
     >>> print(z)
     [array([[ 1.64124324e-03,  5.39120159e-03, -4.80053702e-05]])]