{
 "cells": [
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### LDA Neon"
   ]
  },
  {
   "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      -173.70297      +4.28212e-02       +1.00000e+00\n",
      "    2      -129.49817      -2.47347e+00       +3.41355e-01\n",
      "    3      -131.96403      -1.23654e+00       +1.98279e-02\n",
      "    4      -130.22035      -8.18264e-01       +1.33902e-02\n",
      "    5      -129.02979      -6.47305e-01       +9.22699e-03\n",
      "    6      -128.88827      -5.67080e-01       +1.19854e-03\n",
      "    7      -128.33113      -5.28687e-01       +4.34144e-03\n",
      "    8      -128.27004      -5.11861e-01       +4.76242e-04\n",
      "    9      -128.23873      -5.04640e-01       +2.44115e-04\n",
      "   10      -128.23216      -5.01002e-01       +8.11805e-05\n",
      "   11      -128.22964      -4.99340e-01       +4.27014e-05\n",
      "   12      -128.22927      -4.98549e-01       +2.21693e-05\n",
      "   13      -128.22934      -4.98177e-01       +1.14056e-05\n",
      "   14      -128.22949      -4.98001e-01       +5.81501e-06\n",
      " Total Energy: -128.2294916671537\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  = 10\n",
    "Zb = 0\n",
    "\n",
    "#Set polaization. 1 Unpolarized, 2 Polarized\n",
    "pol = 1\n",
    "\n",
    "Nmo = [[3],[2]]\n",
    "N   = [[6],[4]] # Why do we need molecular orbitals (?)\n",
    "\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 Total Energy: Etot = -128.233481"
   ]
  }
 ],
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   "language": "python",
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   "codemirror_mode": {
    "name": "ipython",
    "version": 3
   },
   "file_extension": ".py",
   "mimetype": "text/x-python",
   "name": "python",
   "nbconvert_exporter": "python",
   "pygments_lexer": "ipython3",
   "version": "3.8.5"
  }
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