Fix incorrect prompt

theochem · Jan 22, 2024 · 2c2143e · 2c2143e
1 parent 3e61ea4
commit 2c2143e
Showing 1 changed file with 4 additions and 4 deletions.
diff --git 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,