{
 "cells": [
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### Hydrogen Exact"
   ]
  },
  {
   "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       -0.50000      -5.00000e-01       +1.00000e+00\n",
      "    2       -0.50000      -5.00000e-01       +0.00000e+00\n",
      " Total Energy: -0.5000000176790201\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  = 1\n",
    "Zb = 0\n",
    "\n",
    "#Set polaization. 1 Unpolarized, 2 Polarized\n",
    "pol = 1\n",
    "\n",
    "Nmo = [[1]]\n",
    "N   = [[1]]\n",
    "\n",
    "optKS = {\n",
    "        \"interaction_type\" : \"ni\",\n",
    "        \"SYM\" : False,\n",
    "        \"fractional\" : True,\n",
    "        }\n",
    "\n",
    "#Grid Options\n",
    "NP = 7 #Number of points per block\n",
    "NM =  [4,4] #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}\")"
   ]
  }
 ],
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