update project list and notebook

Author: PaulWAyers

book/problems/Final_Project_Ideas.md

@@ -64,3 +64,4 @@
 
 1. ~~Explain semiconducting vs. metallic nanotubes at the Huckel level.~~ (Project Claimed)
 
+

book/problems/HF_dft.ipynb

@@ -3269,7 +3269,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 14,
+   "execution_count": null,
    "id": "ef026bb9",
    "metadata": {
     "colab": {
@@ -3293,23 +3293,31 @@
     "\n",
     "# Write a function to solve the self-consistent field equations using the Harris-functional guess.\n",
     "\n",
-    "def solve_scf(atnums, atcoords, ao_basis, n_electrons, guess_type='fermi-amaldi', method='fermi-amaldi', max_iter=100, tol=1e-6):\n",
-    "    r\"\"\"Solve the self-consistent field equations using the Harris-functional guess.\n",
-    "\n",
-    "    Parameters\n",
-    "    ----------\n",
-    "    atnums : list of int\n",
-    "        Atomic numbers of the atoms in the molecule.\n",
-    "    atcoords : numpy.ndarray[float, shape=(n_atoms, 3)]\n",
-    "        Coordinates of the atoms in the molecule.\n",
-    "    ao_basis : list of `GeneralizedContractionShell` instances\n",
-    "        Atomic orbital basis set for the molecule.\n",
-    "    n_electrons : numpy.ndarray[int, shape=(2,)]\n",
-    "        Number of electrons in the molecule (of each spin channel).\n",
-    "    guess_type : {\"fermi-amaldi\", \"lsda\", \"hartree\"}\n",
-    "        Type of Harris-functional guess to compute. Choices are LSDA (exchange-only), Fermi-Amaldi, and Hartree."
+    "# def solve_scf(atnums, atcoords, ao_basis, n_electrons, guess_type='fermi-amaldi', method='fermi-amaldi', max_iter=100, tol=1e-6):\n",
+    "#     r\"\"\"Solve the self-consistent field equations using the Harris-functional guess.\n",
+    "\n",
+    "#     Parameters\n",
+    "#     ----------\n",
+    "#     atnums : list of int\n",
+    "#         Atomic numbers of the atoms in the molecule.\n",
+    "#     atcoords : numpy.ndarray[float, shape=(n_atoms, 3)]\n",
+    "#         Coordinates of the atoms in the molecule.\n",
+    "#     ao_basis : list of `GeneralizedContractionShell` instances\n",
+    "#         Atomic orbital basis set for the molecule.\n",
+    "#     n_electrons : numpy.ndarray[int, shape=(2,)]\n",
+    "#         Number of electrons in the molecule (of each spin channel).\n",
+    "#     guess_type : {\"fermi-amaldi\", \"lsda\", \"hartree\"}\n",
+    "#         Type of Harris-functional guess to compute. Choices are LSDA (exchange-only), Fermi-Amaldi, and Hartree."
    ]
   },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "83aadb06",
+   "metadata": {},
+   "outputs": [],
+   "source": []
+  },
   {
    "cell_type": "markdown",
    "id": "cd320950",