Pretty print transition dipole

Author: PaulWAyers

book/problems/huckel_theory.ipynb

@@ -245,7 +245,7 @@
   },
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    "cell_type": "code",
-   "execution_count": 17,
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@@ -404,7 +404,7 @@
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@@ -512,7 +512,7 @@
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@@ -532,7 +532,7 @@
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@@ -572,7 +572,7 @@
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@@ -644,7 +644,7 @@
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@@ -670,7 +670,7 @@
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-   "execution_count": 23,
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     {
@@ -680,7 +680,7 @@
        "<IPython.core.display.Image object>"
       ]
      },
-     "execution_count": 23,
+     "execution_count": 9,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -730,7 +730,7 @@
   },
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+   "execution_count": 10,
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     {
@@ -757,7 +757,7 @@
        "<PIL.PngImagePlugin.PngImageFile image mode=RGB size=300x300>"
       ]
      },
-     "execution_count": 24,
+     "execution_count": 10,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -788,7 +788,7 @@
   },
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@@ -891,7 +891,7 @@
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@@ -939,7 +939,7 @@
   },
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     {
@@ -957,7 +957,7 @@
        "<IPython.core.display.Image object>"
       ]
      },
-     "execution_count": 27,
+     "execution_count": 13,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -984,7 +984,7 @@
   },
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     {
@@ -994,7 +994,7 @@
        "<IPython.core.display.Image object>"
       ]
      },
-     "execution_count": 28,
+     "execution_count": 14,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -1012,7 +1012,7 @@
   },
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@@ -1088,7 +1088,7 @@
   },
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-   "execution_count": 30,
+   "execution_count": 16,
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     {
@@ -1098,7 +1098,7 @@
        "<IPython.core.display.Image object>"
       ]
      },
-     "execution_count": 30,
+     "execution_count": 16,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -1110,7 +1110,7 @@
   },
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@@ -1176,7 +1176,7 @@
   },
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     {
@@ -1369,7 +1369,7 @@
   },
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@@ -1554,7 +1554,7 @@
   },
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    "outputs": [
     {
@@ -1570,7 +1570,7 @@
      "name": "stderr",
      "output_type": "stream",
      "text": [
-      "[08:52:22] Molecule does not have explicit Hs. Consider calling AddHs()\n"
+      "[08:58:36] Molecule does not have explicit Hs. Consider calling AddHs()\n"
      ]
     },
     {
@@ -1627,7 +1627,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 35,
+   "execution_count": 21,
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@@ -1705,14 +1705,15 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 36,
+   "execution_count": 22,
    "metadata": {},
    "outputs": [
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "2.4309424285321684\n",
+      "The transition dipole moment of azulene (HOMO to LUMO) is [-0.01674969 -2.42803264  0.11772008] Debye.\n",
+      "The magnitude of the transition dipole moment is 2.4309424285321684 Debye.\n",
       "The following plots correspond to the following atomic property labels:\n",
       "product of HOMO and LUMO orbitals\n"
      ]
@@ -1721,7 +1722,7 @@
      "name": "stderr",
      "output_type": "stream",
      "text": [
-      "[08:52:23] Molecule does not have explicit Hs. Consider calling AddHs()\n"
+      "[08:58:36] Molecule does not have explicit Hs. Consider calling AddHs()\n"
      ]
     },
     {
@@ -1736,9 +1737,11 @@
     }
    ],
    "source": [
-    "# Look at the excitation from the HOMO to the LUMO\n",
+    "# Look at the excitation from the HOMO to the LUMO and print out the dipole moment\n",
+    "# and its size\n",
     "transition_dipole = compute_transition_dipole(azulene, mo_coeffs, 4, 5)\n",
-    "print(np.linalg.norm(transition_dipole))\n",
+    "print(f\"The transition dipole moment of azulene (HOMO to LUMO) is {transition_dipole} Debye.\")\n",
+    "print(f\"The magnitude of the transition dipole moment is {np.linalg.norm(transition_dipole)} Debye.\")\n",
     "\n",
     "# Plot the orbital product\n",
     "coeffs = mo_coeffs[:, 4] * mo_coeffs[:, 5]\n",