diff --git a/notebooks/tutorial/Evaluations_electron_density.ipynb b/notebooks/tutorial/Evaluations_electron_density.ipynb index 4413f29a..43004011 100644 --- a/notebooks/tutorial/Evaluations_electron_density.ipynb +++ b/notebooks/tutorial/Evaluations_electron_density.ipynb @@ -38,7 +38,7 @@ " [-1.09577141e+00 1.77311416e+00 1.42544321e-07]\n", " [-1.09577166e+00 -1.77311468e+00 2.44755133e-07]]\n", "Molecule is planar: True\n", - "Number of atomic orbitals: 46\n", + "Number of contracted shells: 46\n", "One electron RDM shape: (138, 138)\n" ] } @@ -67,7 +67,7 @@ "print(f\"Atom numbers: {mol_data.atnums}\")\n", "print(f\"Atom coordinates:\\n{mol_data.atcoords}\")\n", "print(f\"Molecule is planar: {np.allclose(atcoords[:, 2], 0 , atol=1e-6)}\")\n", - "print(f\"Number of atomic orbitals: {len(ao_basis)}\")\n", + "print(f\"Number of contracted shells: {len(ao_basis)}\")\n", "print(f\"One electron RDM shape: {rdm.shape}\")" ] }, @@ -111,7 +111,7 @@ "points = np.array([x_vals, y_vals, z_vals]).T # gbasis evaluates at 3D points\n", "\n", "print(\"Grid for evaluating the density matrix has shape: \", points.shape)\n", - "print(f\"Distance between grid points: {2*coord_limit/(plt_pts-1)}\")\n" + "print(f\"Distance between grid points: {2*coord_limit/(plt_pts-1)}\")" ] }, { @@ -524,7 +524,7 @@ "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", - "version": "3.8.13" + "version": "3.12.1" } }, "nbformat": 4,