{
 "cells": [
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### Oxygen LDA"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      " iter    Total Energy     HOMO Eigenvalue         Res       \n",
      "\n",
      "----------------------------------------------------------- \n",
      "\n",
      "    1      -97.38518      +4.09431e-02       +1.00000e+00\n",
      "    2      -76.76286      -1.19860e+00       +2.68650e-01\n",
      "    3      -76.25430      -6.74205e-01       +1.30179e-02\n",
      "    4      -75.29033      -4.76172e-01       +1.28034e-02\n",
      "    5      -74.76910      -3.92386e-01       +6.97111e-03\n",
      "    6      -74.63917      -3.53979e-01       +1.74087e-03\n",
      "    7      -74.46442      -3.36203e-01       +2.34675e-03\n",
      "    8      -74.43862      -3.27945e-01       +4.49173e-04\n",
      "    9      -74.42824      -3.24290e-01       +2.42419e-04\n",
      "   10      -74.42553      -3.22561e-01       +1.28093e-04\n",
      "   11      -74.42502      -3.21757e-01       +6.66725e-05\n",
      "   12      -74.42513      -3.21380e-01       +3.42829e-05\n",
      "   13      -74.42533      -3.21204e-01       +1.74472e-05\n",
      "   14      -74.42549      -3.21121e-01       +8.80796e-06\n",
      " Total Energy: -74.42549267778712\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 =  1.0\n",
    "\n",
    "#Nuclear charges on centers AB\n",
    "Za  = 8\n",
    "Zb = 0\n",
    "\n",
    "#Set polaization. 1 Unpolarized, 2 Polarized\n",
    "pol = 1\n",
    "\n",
    "Nmo = [[2],[2]]\n",
    "N   = [[4],[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 =  [10,10] #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",
    "\n",
    "print(f\" Total Energy: {KS.E.E}\")"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Compare againts NIST Energy: -74.473077"
   ]
  }
 ],
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    "name": "ipython",
    "version": 3
   },
   "file_extension": ".py",
   "mimetype": "text/x-python",
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   "nbconvert_exporter": "python",
   "pygments_lexer": "ipython3",
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