{
 "cells": [
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### CO LDA"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      " iter    Total Energy     HOMO Eigenvalue         Res       \n",
      "\n",
      "----------------------------------------------------------- \n",
      "\n",
      "    1      -166.17653      +3.85098e-02       +1.00000e+00\n",
      "    2      -152.61827      -7.58870e-02       +8.88377e-02\n",
      "    3      -142.19491      -2.30085e-01       +7.33033e-02\n",
      "    4      -133.59140      -3.34899e-01       +6.44017e-02\n",
      "    5      -126.89214      -3.58781e-01       +5.27949e-02\n",
      "    6      -122.55250      -3.74701e-01       +3.54105e-02\n",
      "    7      -119.66968      -3.81800e-01       +2.40898e-02\n",
      "    8      -117.68735      -3.82429e-01       +1.68441e-02\n",
      "    9      -116.28788      -3.79183e-01       +1.20345e-02\n",
      "   10      -115.28271      -3.74072e-01       +8.71919e-03\n",
      "   11      -114.66753      -3.73817e-01       +5.36495e-03\n",
      "   12      -113.99060      -3.63055e-01       +5.93845e-03\n",
      "   13      -113.61324      -3.58188e-01       +3.32144e-03\n",
      "   14      -113.32633      -3.53767e-01       +2.53172e-03\n",
      "   15      -113.11276      -3.50057e-01       +1.88810e-03\n",
      "   16      -112.95364      -3.47006e-01       +1.40870e-03\n",
      "   17      -112.83465      -3.44524e-01       +1.05462e-03\n",
      "   18      -112.74541      -3.42523e-01       +7.91480e-04\n",
      "   19      -112.67837      -3.40919e-01       +5.95013e-04\n",
      "   20      -112.62792      -3.39639e-01       +4.47876e-04\n",
      "   21      -112.58993      -3.38622e-01       +3.37426e-04\n",
      "   22      -112.56130      -3.37816e-01       +2.54361e-04\n",
      "   23      -112.53971      -3.37178e-01       +1.91802e-04\n",
      "   24      -112.52344      -3.36674e-01       +1.44638e-04\n",
      "   25      -112.51117      -3.36276e-01       +1.09054e-04\n",
      "   26      -112.50192      -3.35963e-01       +8.21957e-05\n",
      "   27      -112.49496      -3.35715e-01       +6.19189e-05\n",
      "   28      -112.48971      -3.35520e-01       +4.66115e-05\n",
      "   29      -112.48577      -3.35367e-01       +3.50581e-05\n",
      "   30      -112.48281      -3.35246e-01       +2.64905e-05\n",
      "   31      -112.48058      -3.35151e-01       +2.14108e-05\n",
      "   32      -112.47892      -3.35076e-01       +1.72917e-05\n",
      "   33      -112.47767      -3.35017e-01       +1.39547e-05\n",
      "   34      -112.47674      -3.34970e-01       +1.12533e-05\n",
      "   35      -112.47604      -3.34934e-01       +9.06948e-06\n",
      " Total Energy: -112.47604334096278\n"
     ]
    }
   ],
   "source": [
    "import numpy as np\n",
    "from CADMium import Psgrid\n",
    "from CADMium import Kohnsham\n",
    "\n",
    "#Distance of the nucley from grid center\n",
    "a =  2.12707573 / 2\n",
    "\n",
    "#Nuclear charges on centers AB\n",
    "Za  = 8\n",
    "Zb = 6\n",
    "\n",
    "#Set polaization. 1 Unpolarized, 2 Polarized\n",
    "pol = 1\n",
    "\n",
    "Nmo = [[5], [2]]\n",
    "N   = [[10],[4]]\n",
    "\n",
    "optKS = {\n",
    "        \"interaction_type\" : \"dft\",\n",
    "        \"SYM\" : False,\n",
    "        \"FRACTIONAL\" : False,\n",
    "        }\n",
    "\n",
    "#Grid Options\n",
    "NP = 7 #Number of points per block\n",
    "NM =  [16,16] #Number of blocks [angular, radial]\n",
    "L = np.arccosh(15./a) #Maximum radial coordinate value\n",
    "loc = np.array(range(-4,5)) #Non inclusive on upper bound\n",
    "\n",
    "#Create and initialize grid object\n",
    "grid = Psgrid(NP, NM, a, L, loc)\n",
    "grid.initialize()\n",
    "\n",
    "#Kohn Sham object\n",
    "KS = Kohnsham(grid, Za, Zb, pol, Nmo, N, optKS)\n",
    "KS.scf({\n",
    "        \"alpha\" : 0.2  \n",
    "      })\n",
    "\n",
    "print(f\" Total Energy: {KS.E.E}\")"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Compare againts CCCBDB LDA Energy: Etot -112.748985"
   ]
  }
 ],
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