PySCFMolecules.ipynb

{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [],
   "source": [
    "import numpy as np\n",
    "import matplotlib.pyplot as plt \n",
    "%matplotlib inline\n",
    "import scipy.linalg as la\n",
    "import math\n",
    "from numpy import random\n",
    "import cmath\n",
    "from sympy import S, symbols, printing\n",
    "import sys\n",
    "\n",
    "from openfermion.config import *\n",
    "from openfermion.chem import MolecularData\n",
    "from openfermionpyscf import run_pyscf\n",
    "from openfermion.chem import geometry_from_pubchem\n",
    "from openfermion.hamiltonians import jellium_model\n",
    "from openfermion.utils import Grid, count_qubits\n",
    "from openfermion.transforms import jordan_wigner, fourier_transform, get_fermion_operator\n",
    "from openfermion.linalg import eigenspectrum, qubit_operator_sparse, get_sparse_operator\n",
    "from openfermion.ops import QubitOperator\n",
    "from openfermion.ops import general_basis_change\n",
    "\n",
    "#from shapely.geometry import LineString\n",
    "\n",
    "import os\n",
    "import json\n",
    "import pickle\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {},
   "outputs": [],
   "source": [
    "#A function to help convert from the default output of openfermion to the style we require to run our simulator, \n",
    "# a numpy array that is structured as a list of hamiltonian terms. \n",
    "from sympy import EX\n",
    "\n",
    "\n",
    "def openfermion_matrix_list(qubit_operator):\n",
    "    qubit_operator.compress()\n",
    "    total_qubits = count_qubits(qubit_operator)\n",
    "    matrix_list = []\n",
    "    op_list = list(qubit_operator)\n",
    "    for i in op_list:\n",
    "        matrix_list.append(get_sparse_operator(i, total_qubits).toarray()) #changed from qubit operator and made no differnce\n",
    "    return np.array(matrix_list)\n",
    "\n",
    "    #Test -- shows ops are equivalent\n",
    "def test_list_generator(openfermion_output):\n",
    "    max_val = []\n",
    "    of_generator = get_sparse_operator(openfermion_output).toarray()\n",
    "    list_generator = sum(openfermion_matrix_list(openfermion_output))\n",
    "    the_zero_op = of_generator - list_generator\n",
    "    for i in range(the_zero_op.shape[0]):\n",
    "        for j in range(the_zero_op.shape[0]):\n",
    "            max_val.append((the_zero_op)[i][j])\n",
    "    print(max(max_val))\n",
    "    norm = np.linalg.norm(the_zero_op, ord=2)\n",
    "    if norm < 10**(-11):\n",
    "        print(\"success!\")\n",
    "    else:\n",
    "        print(\"failed!\")\n",
    "    return 0\n",
    "\n",
    "def ham_spec(hamiltonian_list):\n",
    "    norms = []\n",
    "    index = []\n",
    "    zero_norms = 0\n",
    "    for i in range(len(hamiltonian_list)):\n",
    "        h = hamiltonian_list[i]\n",
    "        spec = np.linalg.norm(h, ord=2)\n",
    "        norms.append(spec)\n",
    "        index.append(i)\n",
    "        if spec == 0:\n",
    "            zero_norms += 1\n",
    "    norms.sort()\n",
    "    plt.figure(0)\n",
    "    plt.plot(index, norms, 'o-')\n",
    "    plt.xlabel(\"Index\")\n",
    "    plt.ylabel(\"Spectral Norm\")\n",
    "    plt.show()\n",
    "    print(\"There are \" + str(zero_norms) + \" terms with 0 spectral norm\")\n",
    "    return norms\n",
    "\n",
    "# def crossover_advantage(qd_data, trot_data, comp_data, times):\n",
    "#     plt.plot(times,qd_data)\n",
    "#     plt.plot(times,trot_data)\n",
    "#     plt.plot(times, comp_data)\n",
    "\n",
    "#     line_1 = LineString(np.column_stack((times, qd_data)))\n",
    "#     line_2 = LineString(np.column_stack((times, trot_data)))\n",
    "#     intersection1 = line_1.intersection(line_2)\n",
    "#     x1,y1 = intersection1.xy\n",
    "#     plt.plot(*intersection1.xy, 'ro')\n",
    "\n",
    "#     x_intercept = []\n",
    "#     for i in range(len(times)):\n",
    "#         x_intercept.append(x1)\n",
    "#     y_intercept = np.linspace(0, 50000, len(times))\n",
    "    \n",
    "#     line_3 = LineString(np.column_stack(times, comp_data))\n",
    "#     line_4 = LineString(np.column_stack(x_intercept, y_intercept))\n",
    "\n",
    "#     intersection2 = line_3.intersection(line_4)\n",
    "#     x2, y2 = intersection2.xy\n",
    "#     plt.plot(*intersection2.xy, 'ro')\n",
    "\n",
    "#     comp_adv = y1/y2\n",
    "#     return comp_adv\n",
    "\n",
    "# Inputs:\n",
    "#     - file_path_string: string type for file to store pickled. format \"<absolute path>.pickle\"\n",
    "def pickle_hamiltonian(file_path_string, unparsed_hamiltonian, clobber=False):\n",
    "    if len(unparsed_hamiltonian) == 0:\n",
    "        print(\"[pickle_hamiltonian] You've entered an empty list for unparsed_hamiltonian.\")\n",
    "        raise Exception()\n",
    "    \n",
    "    hamiltonian_shape = unparsed_hamiltonian[0].shape\n",
    "    to_pickle = [mat.tolist() for mat in unparsed_hamiltonian]\n",
    "    to_pickle.append(hamiltonian_shape)\n",
    "\n",
    "    if os.path.exists(file_path_string):\n",
    "        if clobber:\n",
    "            try:\n",
    "                pickle.dump(to_pickle, open(file_path_string, 'wb'))\n",
    "            except:\n",
    "                print(\"[pickle_hamiltonian] pickling failed.\")\n",
    "                return\n",
    "        else:\n",
    "            print(\"[pickle_hamiltonian] encountered file with clobber off. try again? empty string \\\"\\\" to quit\")\n",
    "            new_name = input(\"new hamiltonian file name > \")\n",
    "            if new_name == \"\":\n",
    "                return\n",
    "            else:\n",
    "                try:\n",
    "                    pickle.dump(to_pickle, open(file_path_string.split('/')[:-1] + new_name + \".pickle\"), 'wb')\n",
    "                except:\n",
    "                    print(\"[pickle_hamiltonian] pickling failed.\")\n",
    "                    return\n",
    "    else:\n",
    "        try:\n",
    "            pickle.dump(to_pickle, open(file_path_string, 'wb'))\n",
    "        except Exception as e:\n",
    "            print(\"[pickle_hamiltonian] you thought, exception:\", e)\n",
    "            return"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "here!\n",
      "[[[[ 8.26976625e-01 -2.57432964e-15 -1.71867070e-01 -3.87190280e-15]\n",
      "   [-2.02615702e-15  1.22609391e-01  2.52575738e-15  5.52195554e-02]\n",
      "   [-1.71867070e-01  7.52869989e-15  1.39235911e-01  2.59083120e-14]\n",
      "   [ 4.18415302e-15  5.52195554e-02 -3.60544927e-14  9.73604840e-02]]\n",
      "\n",
      "  [[-2.02615702e-15  1.22609391e-01  2.52575738e-15  5.52195554e-02]\n",
      "   [ 7.11793634e-01  2.77555756e-16 -5.30321491e-02  2.80331314e-15]\n",
      "   [ 4.74620343e-15  1.11315989e-01  9.29811783e-16 -1.72388169e-03]\n",
      "   [ 1.57751092e-01 -3.20923843e-15 -1.03350145e-01  3.63847841e-13]]\n",
      "\n",
      "  [[-1.71867070e-01  7.52869989e-15  1.39235911e-01  2.59083120e-14]\n",
      "   [ 4.74620343e-15  1.11315989e-01  9.29811783e-16 -1.72388169e-03]\n",
      "   [ 8.33810374e-01 -3.66096042e-14 -1.68796324e-01 -1.26341645e-13]\n",
      "   [-2.29261055e-14 -1.03118642e-01  2.46858090e-13 -6.57329036e-02]]\n",
      "\n",
      "  [[ 4.18415302e-15  5.52195554e-02 -3.60544927e-14  9.73604840e-02]\n",
      "   [ 1.57751092e-01 -3.20923843e-15 -1.03350145e-01  3.63847841e-13]\n",
      "   [-2.29261055e-14 -1.03118642e-01  2.46858090e-13 -6.57329036e-02]\n",
      "   [ 9.96963451e-01  2.35145237e-13 -2.60252943e-01 -4.55147031e-12]]]\n",
      "\n",
      "\n",
      " [[[-2.57432964e-15  7.11793634e-01  8.24687540e-15  1.57751092e-01]\n",
      "   [ 1.22609391e-01 -9.15933995e-16  1.11315989e-01 -1.24206201e-15]\n",
      "   [ 7.52869989e-15 -5.30321491e-02 -2.62359579e-14 -1.03350145e-01]\n",
      "   [ 5.52195554e-02  1.70280456e-14 -1.72388169e-03 -6.22002450e-14]]\n",
      "\n",
      "  [[ 1.22609391e-01 -9.15933995e-16  1.11315989e-01 -1.24206201e-15]\n",
      "   [ 2.77555756e-16  7.26967062e-01  4.32986980e-15  7.19986170e-02]\n",
      "   [ 1.11315989e-01  1.00475184e-14  1.46944224e-01 -7.48012763e-15]\n",
      "   [-3.20923843e-15  7.19986170e-02  1.58553726e-15  1.14341802e-01]]\n",
      "\n",
      "  [[ 7.52869989e-15 -5.30321491e-02 -2.62359579e-14 -1.03350145e-01]\n",
      "   [ 1.11315989e-01  1.00475184e-14  1.46944224e-01 -7.48012763e-15]\n",
      "   [-3.66096042e-14  7.64520756e-01  1.23290267e-13  1.34753189e-01]\n",
      "   [-1.03118642e-01 -1.09801057e-13 -8.94034524e-02 -4.72955008e-14]]\n",
      "\n",
      "  [[ 5.52195554e-02  1.70280456e-14 -1.72388169e-03 -6.22002450e-14]\n",
      "   [-3.20923843e-15  7.19986170e-02  1.58553726e-15  1.14341802e-01]\n",
      "   [-1.03118642e-01 -1.09801057e-13 -8.94034524e-02 -4.72955008e-14]\n",
      "   [ 2.35145237e-13  8.62200030e-01 -2.16598961e-12  2.66242522e-01]]]\n",
      "\n",
      "\n",
      " [[[-1.71867070e-01  8.24687540e-15  8.33810374e-01  4.95124775e-14]\n",
      "   [ 2.52575738e-15  1.11315989e-01 -4.19109192e-15 -1.03118642e-01]\n",
      "   [ 1.39235911e-01 -2.62359579e-14 -1.68796324e-01 -1.56184093e-13]\n",
      "   [-3.60544927e-14 -1.72388169e-03  1.44474710e-13 -6.57329036e-02]]\n",
      "\n",
      "  [[ 2.52575738e-15  1.11315989e-01 -4.19109192e-15 -1.03118642e-01]\n",
      "   [-5.30321491e-02  4.32986980e-15  7.64520756e-01  9.43689571e-15]\n",
      "   [ 9.29811783e-16  1.46944224e-01 -2.92404989e-14 -8.94034524e-02]\n",
      "   [-1.03350145e-01  1.58553726e-15  1.34753189e-01 -2.12425216e-12]]\n",
      "\n",
      "  [[ 1.39235911e-01 -2.62359579e-14 -1.68796324e-01 -1.56184093e-13]\n",
      "   [ 9.29811783e-16  1.46944224e-01 -2.92404989e-14 -8.94034524e-02]\n",
      "   [-1.68796324e-01  1.23290267e-13  9.24305661e-01  5.10258502e-13]\n",
      "   [ 2.46858090e-13 -8.94034524e-02 -1.09151577e-12  1.20019468e-01]]\n",
      "\n",
      "  [[-3.60544927e-14 -1.72388169e-03  1.44474710e-13 -6.57329036e-02]\n",
      "   [-1.03350145e-01  1.58553726e-15  1.34753189e-01 -2.12425216e-12]\n",
      "   [ 2.46858090e-13 -8.94034524e-02 -1.09151577e-12  1.20019468e-01]\n",
      "   [-2.60252943e-01 -2.16598961e-12  1.06348921e+00  2.39788189e-11]]]\n",
      "\n",
      "\n",
      " [[[-3.87190280e-15  1.57751092e-01  4.95124775e-14  9.96963451e-01]\n",
      "   [ 5.52195554e-02 -1.24206201e-15 -1.03118642e-01 -3.53883589e-14]\n",
      "   [ 2.59083120e-14 -1.03350145e-01 -1.56184093e-13 -2.60252943e-01]\n",
      "   [ 9.73604840e-02 -6.22002450e-14 -6.57329036e-02  1.21767874e-12]]\n",
      "\n",
      "  [[ 5.52195554e-02 -1.24206201e-15 -1.03118642e-01 -3.53883589e-14]\n",
      "   [ 2.80331314e-15  7.19986170e-02  9.43689571e-15  8.62200030e-01]\n",
      "   [-1.72388169e-03 -7.48012763e-15 -8.94034524e-02  6.19036072e-13]\n",
      "   [ 3.63847841e-13  1.14341802e-01 -2.12425216e-12  2.66242522e-01]]\n",
      "\n",
      "  [[ 2.59083120e-14 -1.03350145e-01 -1.56184093e-13 -2.60252943e-01]\n",
      "   [-1.72388169e-03 -7.48012763e-15 -8.94034524e-02  6.19036072e-13]\n",
      "   [-1.26341645e-13  1.34753189e-01  5.10258502e-13  1.06348921e+00]\n",
      "   [-6.57329036e-02 -4.72955008e-14  1.20019468e-01 -7.66120500e-12]]\n",
      "\n",
      "  [[ 9.73604840e-02 -6.22002450e-14 -6.57329036e-02  1.21767874e-12]\n",
      "   [ 3.63847841e-13  1.14341802e-01 -2.12425216e-12  2.66242522e-01]\n",
      "   [-6.57329036e-02 -4.72955008e-14  1.20019468e-01 -7.66120500e-12]\n",
      "   [-4.55147031e-12  2.66242522e-01  2.39788189e-11  1.39828965e+00]]]]\n",
      "\n",
      "At bond length of 0.2 angstrom, molecular hydrogen has:\n",
      "Hartree-Fock energy of 3.5740627961507716 Hartree.\n",
      "MP2 energy of None Hartree.\n",
      "FCI energy of 3.5614324944183533 Hartree.\n",
      "Nuclear repulsion energy between protons is 11.4655062366 Hartree.\n",
      "Spatial orbital 0 has energy of -1.6549656301173092 Hartree.\n",
      "Spatial orbital 1 has energy of -0.21280638403455826 Hartree.\n",
      "Spatial orbital 2 has energy of 2.5719192026208764 Hartree.\n",
      "Spatial orbital 3 has energy of 7.732926545245358 Hartree.\n",
      "here!\n",
      "[[[[ 7.08619419e-01 -5.72458747e-17 -1.27588561e-01  7.60676244e-16]\n",
      "   [-6.24500451e-17  1.41096405e-01 -5.26488575e-16 -5.54530436e-02]\n",
      "   [-1.27588561e-01 -2.58040117e-16  1.12759996e-01 -9.76649317e-16]\n",
      "   [ 7.00828284e-16 -5.54530436e-02 -2.32452946e-16  9.45002074e-02]]\n",
      "\n",
      "  [[-6.24500451e-17  1.41096405e-01 -5.26488575e-16 -5.54530436e-02]\n",
      "   [ 6.17749885e-01  2.84494650e-16 -2.26304529e-02 -3.79836679e-16]\n",
      "   [-3.05311332e-16  1.11923985e-01  8.84708973e-17  1.64119749e-02]\n",
      "   [-1.26307399e-01 -7.28583860e-16  9.11314484e-02  1.80758186e-15]]\n",
      "\n",
      "  [[-1.27588561e-01 -2.58040117e-16  1.12759996e-01 -9.76649317e-16]\n",
      "   [-3.05311332e-16  1.11923985e-01  8.84708973e-17  1.64119749e-02]\n",
      "   [ 6.67758016e-01  2.77555756e-17 -7.75362052e-02  3.94129174e-15]\n",
      "   [-1.19348975e-15  1.27946954e-01  2.48412402e-15 -6.71514220e-02]]\n",
      "\n",
      "  [[ 7.00828284e-16 -5.54530436e-02 -2.32452946e-16  9.45002074e-02]\n",
      "   [-1.26307399e-01 -7.28583860e-16  9.11314484e-02  1.80758186e-15]\n",
      "   [-1.19348975e-15  1.27946954e-01  2.48412402e-15 -6.71514220e-02]\n",
      "   [ 8.17493199e-01  8.88178420e-16 -1.82491429e-01  1.44328993e-15]]]\n",
      "\n",
      "\n",
      " [[[-5.72458747e-17  6.17749885e-01 -4.59701721e-16 -1.26307399e-01]\n",
      "   [ 1.41096405e-01  2.42861287e-16  1.11923985e-01 -1.89952221e-16]\n",
      "   [-2.58040117e-16 -2.26304529e-02 -2.18575158e-16  9.11314484e-02]\n",
      "   [-5.54530436e-02  2.56739074e-16  1.64119749e-02  5.16947596e-16]]\n",
      "\n",
      "  [[ 1.41096405e-01  2.42861287e-16  1.11923985e-01 -1.89952221e-16]\n",
      "   [ 2.84494650e-16  6.36486720e-01 -2.22044605e-16 -4.55053886e-02]\n",
      "   [ 1.11923985e-01  2.22044605e-16  1.45487612e-01 -2.60208521e-16]\n",
      "   [-7.28583860e-16 -4.55053886e-02  1.66533454e-15  9.93260021e-02]]\n",
      "\n",
      "  [[-2.58040117e-16 -2.26304529e-02 -2.18575158e-16  9.11314484e-02]\n",
      "   [ 1.11923985e-01  2.22044605e-16  1.45487612e-01 -2.60208521e-16]\n",
      "   [ 2.77555756e-17  6.41460715e-01  3.24740235e-15 -6.75773164e-02]\n",
      "   [ 1.27946954e-01  1.98452366e-15  9.98382513e-02 -7.36910533e-15]]\n",
      "\n",
      "  [[-5.54530436e-02  2.56739074e-16  1.64119749e-02  5.16947596e-16]\n",
      "   [-7.28583860e-16 -4.55053886e-02  1.66533454e-15  9.93260021e-02]\n",
      "   [ 1.27946954e-01  1.98452366e-15  9.98382513e-02 -7.36910533e-15]\n",
      "   [ 8.88178420e-16  7.08285578e-01 -3.08086889e-15 -1.94107102e-01]]]\n",
      "\n",
      "\n",
      " [[[-1.27588561e-01 -4.59701721e-16  6.67758016e-01 -1.37043155e-16]\n",
      "   [-5.26488575e-16  1.11923985e-01  1.15879528e-15  1.27946954e-01]\n",
      "   [ 1.12759996e-01 -2.18575158e-16 -7.75362052e-02 -1.44583781e-15]\n",
      "   [-2.32452946e-16  1.64119749e-02  4.37150316e-16 -6.71514220e-02]]\n",
      "\n",
      "  [[-5.26488575e-16  1.11923985e-01  1.15879528e-15  1.27946954e-01]\n",
      "   [-2.26304529e-02 -2.22044605e-16  6.41460715e-01  2.03656536e-15]\n",
      "   [ 8.84708973e-17  1.45487612e-01  6.66133815e-16  9.98382513e-02]\n",
      "   [ 9.11314484e-02  1.66533454e-15 -6.75773164e-02  1.57859836e-15]]\n",
      "\n",
      "  [[ 1.12759996e-01 -2.18575158e-16 -7.75362052e-02 -1.44583781e-15]\n",
      "   [ 8.84708973e-17  1.45487612e-01  6.66133815e-16  9.98382513e-02]\n",
      "   [-7.75362052e-02  3.24740235e-15  7.02850780e-01 -3.60822483e-16]\n",
      "   [ 2.48412402e-15  9.98382513e-02  2.83106871e-15  1.49193742e-01]]\n",
      "\n",
      "  [[-2.32452946e-16  1.64119749e-02  4.37150316e-16 -6.71514220e-02]\n",
      "   [ 9.11314484e-02  1.66533454e-15 -6.75773164e-02  1.57859836e-15]\n",
      "   [ 2.48412402e-15  9.98382513e-02  2.83106871e-15  1.49193742e-01]\n",
      "   [-1.82491429e-01 -3.08086889e-15  7.96884772e-01 -7.71049891e-14]]]\n",
      "\n",
      "\n",
      " [[[ 7.60676244e-16 -1.26307399e-01 -1.37043155e-16  8.17493199e-01]\n",
      "   [-5.54530436e-02 -1.89952221e-16  1.27946954e-01 -3.93435284e-15]\n",
      "   [-9.76649317e-16  9.11314484e-02 -1.44583781e-15 -1.82491429e-01]\n",
      "   [ 9.45002074e-02  5.16947596e-16 -6.71514220e-02 -5.48172618e-15]]\n",
      "\n",
      "  [[-5.54530436e-02 -1.89952221e-16  1.27946954e-01 -3.93435284e-15]\n",
      "   [-3.79836679e-16 -4.55053886e-02  2.03656536e-15  7.08285578e-01]\n",
      "   [ 1.64119749e-02 -2.60208521e-16  9.98382513e-02 -3.60822483e-16]\n",
      "   [ 1.80758186e-15  9.93260021e-02  1.57859836e-15 -1.94107102e-01]]\n",
      "\n",
      "  [[-9.76649317e-16  9.11314484e-02 -1.44583781e-15 -1.82491429e-01]\n",
      "   [ 1.64119749e-02 -2.60208521e-16  9.98382513e-02 -3.60822483e-16]\n",
      "   [ 3.94129174e-15 -6.75773164e-02 -3.60822483e-16  7.96884772e-01]\n",
      "   [-6.71514220e-02 -7.36910533e-15  1.49193742e-01  1.08996145e-13]]\n",
      "\n",
      "  [[ 9.45002074e-02  5.16947596e-16 -6.71514220e-02 -5.48172618e-15]\n",
      "   [ 1.80758186e-15  9.93260021e-02  1.57859836e-15 -1.94107102e-01]\n",
      "   [-6.71514220e-02 -7.36910533e-15  1.49193742e-01  1.08996145e-13]\n",
      "   [ 1.44328993e-15 -1.94107102e-01 -7.71049891e-14  1.08081782e+00]]]]\n",
      "\n",
      "At bond length of 0.4 angstrom, molecular hydrogen has:\n",
      "Hartree-Fock energy of -1.0073642506425138 Hartree.\n",
      "MP2 energy of None Hartree.\n",
      "FCI energy of -1.0267898933161543 Hartree.\n",
      "Nuclear repulsion energy between protons is 5.7327531183 Hartree.\n",
      "Spatial orbital 0 has energy of -1.1815204996832234 Hartree.\n",
      "Spatial orbital 1 has energy of -0.4215817812992994 Hartree.\n",
      "Spatial orbital 2 has energy of 1.1903598037172345 Hartree.\n",
      "Spatial orbital 3 has energy of 4.184519211851421 Hartree.\n",
      "here!\n",
      "[[[[ 6.18401682e-01 -1.72604986e-16 -1.04266688e-01  3.57353036e-16]\n",
      "   [-1.35308431e-16  1.51130123e-01  1.64798730e-17  5.18396108e-02]\n",
      "   [-1.04266688e-01 -3.46944695e-18  1.07452249e-01 -7.02563008e-17]\n",
      "   [ 2.84494650e-16  5.18396108e-02 -1.05818132e-16  9.22618931e-02]]\n",
      "\n",
      "  [[-1.35308431e-16  1.51130123e-01  1.64798730e-17  5.18396108e-02]\n",
      "   [ 5.40557644e-01  3.12250226e-17 -5.08766220e-03  1.35308431e-16]\n",
      "   [ 1.66533454e-16  1.09261089e-01 -3.22658567e-16 -2.91599031e-02]\n",
      "   [ 1.08140231e-01 -4.09394740e-16 -9.09474232e-02  3.48679419e-16]]\n",
      "\n",
      "  [[-1.04266688e-01 -3.46944695e-18  1.07452249e-01 -7.02563008e-17]\n",
      "   [ 1.66533454e-16  1.09261089e-01 -3.22658567e-16 -2.91599031e-02]\n",
      "   [ 5.68356335e-01 -7.07767178e-16 -4.04640746e-02 -9.71445147e-17]\n",
      "   [ 2.77555756e-17 -1.38936767e-01  2.77555756e-17 -5.34424717e-02]]\n",
      "\n",
      "  [[ 2.84494650e-16  5.18396108e-02 -1.05818132e-16  9.22618931e-02]\n",
      "   [ 1.08140231e-01 -4.09394740e-16 -9.09474232e-02  3.48679419e-16]\n",
      "   [ 2.77555756e-17 -1.38936767e-01  2.77555756e-17 -5.34424717e-02]\n",
      "   [ 6.74640768e-01  9.71445147e-16 -1.24260688e-01  9.99200722e-16]]]\n",
      "\n",
      "\n",
      " [[[-1.72604986e-16  5.40557644e-01  1.37043155e-16  1.08140231e-01]\n",
      "   [ 1.51130123e-01  7.24247051e-17  1.09261089e-01 -3.22658567e-16]\n",
      "   [-3.46944695e-18 -5.08766220e-03 -4.33680869e-16 -9.09474232e-02]\n",
      "   [ 5.18396108e-02  3.05311332e-16 -2.91599031e-02  6.41847686e-16]]\n",
      "\n",
      "  [[ 1.51130123e-01  7.24247051e-17  1.09261089e-01 -3.22658567e-16]\n",
      "   [ 3.12250226e-17  5.59028404e-01  6.93889390e-17  2.76934040e-02]\n",
      "   [ 1.09261089e-01  1.66533454e-16  1.41860630e-01 -1.21430643e-16]\n",
      "   [-4.09394740e-16  2.76934040e-02 -1.76941795e-16  9.96998483e-02]]\n",
      "\n",
      "  [[-3.46944695e-18 -5.08766220e-03 -4.33680869e-16 -9.09474232e-02]\n",
      "   [ 1.09261089e-01  1.66533454e-16  1.41860630e-01 -1.21430643e-16]\n",
      "   [-7.07767178e-16  5.55808564e-01 -6.66133815e-16  3.59914757e-02]\n",
      "   [-1.38936767e-01 -4.40619763e-16 -1.03769637e-01 -2.63677968e-16]]\n",
      "\n",
      "  [[ 5.18396108e-02  3.05311332e-16 -2.91599031e-02  6.41847686e-16]\n",
      "   [-4.09394740e-16  2.76934040e-02 -1.76941795e-16  9.96998483e-02]\n",
      "   [-1.38936767e-01 -4.40619763e-16 -1.03769637e-01 -2.63677968e-16]\n",
      "   [ 9.71445147e-16  5.94434630e-01  1.59594560e-15  1.37486185e-01]]]\n",
      "\n",
      "\n",
      " [[[-1.04266688e-01  1.37043155e-16  5.68356335e-01  3.55618313e-16]\n",
      "   [ 1.64798730e-17  1.09261089e-01 -7.14706072e-16 -1.38936767e-01]\n",
      "   [ 1.07452249e-01 -4.33680869e-16 -4.04640746e-02 -4.68375339e-16]\n",
      "   [-1.05818132e-16 -2.91599031e-02  2.63677968e-16 -5.34424717e-02]]\n",
      "\n",
      "  [[ 1.64798730e-17  1.09261089e-01 -7.14706072e-16 -1.38936767e-01]\n",
      "   [-5.08766220e-03  6.93889390e-17  5.55808564e-01 -5.51642065e-16]\n",
      "   [-3.22658567e-16  1.41860630e-01 -7.21644966e-16 -1.03769637e-01]\n",
      "   [-9.09474232e-02 -1.76941795e-16  3.59914757e-02 -1.17961196e-16]]\n",
      "\n",
      "  [[ 1.07452249e-01 -4.33680869e-16 -4.04640746e-02 -4.68375339e-16]\n",
      "   [-3.22658567e-16  1.41860630e-01 -7.21644966e-16 -1.03769637e-01]\n",
      "   [-4.04640746e-02 -6.66133815e-16  5.91555455e-01  1.11022302e-16]\n",
      "   [ 2.77555756e-17 -1.03769637e-01 -8.18789481e-16  1.54751377e-01]]\n",
      "\n",
      "  [[-1.05818132e-16 -2.91599031e-02  2.63677968e-16 -5.34424717e-02]\n",
      "   [-9.09474232e-02 -1.76941795e-16  3.59914757e-02 -1.17961196e-16]\n",
      "   [ 2.77555756e-17 -1.03769637e-01 -8.18789481e-16  1.54751377e-01]\n",
      "   [-1.24260688e-01  1.59594560e-15  6.37478009e-01 -3.99680289e-15]]]\n",
      "\n",
      "\n",
      " [[[ 3.57353036e-16  1.08140231e-01  3.55618313e-16  6.74640768e-01]\n",
      "   [ 5.18396108e-02 -3.22658567e-16 -1.38936767e-01  4.94396191e-16]\n",
      "   [-7.02563008e-17 -9.09474232e-02 -4.68375339e-16 -1.24260688e-01]\n",
      "   [ 9.22618931e-02  6.41847686e-16 -5.34424717e-02 -6.66133815e-16]]\n",
      "\n",
      "  [[ 5.18396108e-02 -3.22658567e-16 -1.38936767e-01  4.94396191e-16]\n",
      "   [ 1.35308431e-16  2.76934040e-02 -5.51642065e-16  5.94434630e-01]\n",
      "   [-2.91599031e-02 -1.21430643e-16 -1.03769637e-01  1.72084569e-15]\n",
      "   [ 3.48679419e-16  9.96998483e-02 -1.17961196e-16  1.37486185e-01]]\n",
      "\n",
      "  [[-7.02563008e-17 -9.09474232e-02 -4.68375339e-16 -1.24260688e-01]\n",
      "   [-2.91599031e-02 -1.21430643e-16 -1.03769637e-01  1.72084569e-15]\n",
      "   [-9.71445147e-17  3.59914757e-02  1.11022302e-16  6.37478009e-01]\n",
      "   [-5.34424717e-02 -2.63677968e-16  1.54751377e-01 -1.38777878e-16]]\n",
      "\n",
      "  [[ 9.22618931e-02  6.41847686e-16 -5.34424717e-02 -6.66133815e-16]\n",
      "   [ 3.48679419e-16  9.96998483e-02 -1.17961196e-16  1.37486185e-01]\n",
      "   [-5.34424717e-02 -2.63677968e-16  1.54751377e-01 -1.38777878e-16]\n",
      "   [ 9.99200722e-16  1.37486185e-01 -3.99680289e-15  8.07080483e-01]]]]\n",
      "\n",
      "At bond length of 0.6000000000000001 angstrom, molecular hydrogen has:\n",
      "Hartree-Fock energy of -1.9295642484520106 Hartree.\n",
      "MP2 energy of None Hartree.\n",
      "FCI energy of -1.960193644893924 Hartree.\n",
      "Nuclear repulsion energy between protons is 3.821835412199999 Hartree.\n",
      "Spatial orbital 0 has energy of -0.915553086628575 Hartree.\n",
      "Spatial orbital 1 has energy of -0.44144660087396853 Hartree.\n",
      "Spatial orbital 2 has energy of 0.6878768295329822 Hartree.\n",
      "Spatial orbital 3 has energy of 2.1541096027299482 Hartree.\n",
      "here!\n",
      "[[[[ 5.50502842e-01 -2.86229374e-16 -9.06500548e-02 -1.57859836e-16]\n",
      "   [-2.95770353e-16  1.55877333e-01 -6.41847686e-17  4.71539945e-02]\n",
      "   [-9.06500548e-02 -9.02056208e-17  1.07068911e-01  8.76035355e-17]\n",
      "   [-1.52655666e-16  4.71539945e-02  1.45716772e-16  9.37222411e-02]]\n",
      "\n",
      "  [[-2.95770353e-16  1.55877333e-01 -6.41847686e-17  4.71539945e-02]\n",
      "   [ 4.81896400e-01  1.42247325e-16  4.31035953e-03 -6.59194921e-17]\n",
      "   [-1.94289029e-16  1.04084463e-01 -2.23779328e-16 -4.13300881e-02]\n",
      "   [ 9.41004371e-02 -1.38777878e-17 -9.39155945e-02  5.89805982e-17]]\n",
      "\n",
      "  [[-9.06500548e-02 -9.02056208e-17  1.07068911e-01  8.76035355e-17]\n",
      "   [-1.94289029e-16  1.04084463e-01 -2.23779328e-16 -4.13300881e-02]\n",
      "   [ 4.98253758e-01 -5.13478149e-16 -2.07423463e-02 -6.93889390e-18]\n",
      "   [ 5.55111512e-16 -1.45535728e-01 -1.66533454e-16 -4.49356856e-02]]\n",
      "\n",
      "  [[-1.52655666e-16  4.71539945e-02  1.45716772e-16  9.37222411e-02]\n",
      "   [ 9.41004371e-02 -1.38777878e-17 -9.39155945e-02  5.89805982e-17]\n",
      "   [ 5.55111512e-16 -1.45535728e-01 -1.66533454e-16 -4.49356856e-02]\n",
      "   [ 5.85431079e-01  4.71844785e-16 -9.82515806e-02  3.60822483e-16]]]\n",
      "\n",
      "\n",
      " [[[-2.86229374e-16  4.81896400e-01 -1.89084859e-16  9.41004371e-02]\n",
      "   [ 1.55877333e-01  1.65666092e-16  1.04084463e-01 -2.08166817e-17]\n",
      "   [-9.02056208e-17  4.31035953e-03 -1.76941795e-16 -9.39155945e-02]\n",
      "   [ 4.71539945e-02 -4.16333634e-17 -4.13300881e-02  1.23165367e-16]]\n",
      "\n",
      "  [[ 1.55877333e-01  1.65666092e-16  1.04084463e-01 -2.08166817e-17]\n",
      "   [ 1.42247325e-16  4.99872160e-01  1.24900090e-16  1.41607100e-02]\n",
      "   [ 1.04084463e-01  1.38777878e-16  1.38275004e-01 -6.85215773e-17]\n",
      "   [-1.38777878e-17  1.41607100e-02 -1.38777878e-17  1.01462715e-01]]\n",
      "\n",
      "  [[-9.02056208e-17  4.31035953e-03 -1.76941795e-16 -9.39155945e-02]\n",
      "   [ 1.04084463e-01  1.38777878e-16  1.38275004e-01 -6.85215773e-17]\n",
      "   [-5.13478149e-16  4.93284533e-01 -4.99600361e-16  1.59902821e-02]\n",
      "   [-1.45535728e-01 -1.35308431e-16 -1.02814205e-01  3.05311332e-16]]\n",
      "\n",
      "  [[ 4.71539945e-02 -4.16333634e-17 -4.13300881e-02  1.23165367e-16]\n",
      "   [-1.38777878e-17  1.41607100e-02 -1.38777878e-17  1.01462715e-01]\n",
      "   [-1.45535728e-01 -1.35308431e-16 -1.02814205e-01  3.05311332e-16]\n",
      "   [ 4.71844785e-16  5.19018800e-01  5.55111512e-16  1.08431910e-01]]]\n",
      "\n",
      "\n",
      " [[[-9.06500548e-02 -1.89084859e-16  4.98253758e-01  4.07660017e-16]\n",
      "   [-6.41847686e-17  1.04084463e-01 -4.73579509e-16 -1.45535728e-01]\n",
      "   [ 1.07068911e-01 -1.76941795e-16 -2.07423463e-02 -7.63278329e-17]\n",
      "   [ 1.45716772e-16 -4.13300881e-02 -1.11022302e-16 -4.49356856e-02]]\n",
      "\n",
      "  [[-6.41847686e-17  1.04084463e-01 -4.73579509e-16 -1.45535728e-01]\n",
      "   [ 4.31035953e-03  1.24900090e-16  4.93284533e-01 -4.51028104e-17]\n",
      "   [-2.23779328e-16  1.38275004e-01 -5.27355937e-16 -1.02814205e-01]\n",
      "   [-9.39155945e-02 -1.38777878e-17  1.59902821e-02  2.15105711e-16]]\n",
      "\n",
      "  [[ 1.07068911e-01 -1.76941795e-16 -2.07423463e-02 -7.63278329e-17]\n",
      "   [-2.23779328e-16  1.38275004e-01 -5.27355937e-16 -1.02814205e-01]\n",
      "   [-2.07423463e-02 -4.99600361e-16  5.18939430e-01  5.68989300e-16]\n",
      "   [-1.66533454e-16 -1.02814205e-01  7.40726924e-16  1.58332351e-01]]\n",
      "\n",
      "  [[ 1.45716772e-16 -4.13300881e-02 -1.11022302e-16 -4.49356856e-02]\n",
      "   [-9.39155945e-02 -1.38777878e-17  1.59902821e-02  2.15105711e-16]\n",
      "   [-1.66533454e-16 -1.02814205e-01  7.40726924e-16  1.58332351e-01]\n",
      "   [-9.82515806e-02  5.55111512e-16  5.43613170e-01 -5.82867088e-16]]]\n",
      "\n",
      "\n",
      " [[[-1.57859836e-16  9.41004371e-02  4.07660017e-16  5.85431079e-01]\n",
      "   [ 4.71539945e-02 -2.08166817e-17 -1.45535728e-01  4.64038530e-16]\n",
      "   [ 8.76035355e-17 -9.39155945e-02 -7.63278329e-17 -9.82515806e-02]\n",
      "   [ 9.37222411e-02  1.23165367e-16 -4.49356856e-02 -1.38777878e-17]]\n",
      "\n",
      "  [[ 4.71539945e-02 -2.08166817e-17 -1.45535728e-01  4.64038530e-16]\n",
      "   [-6.59194921e-17  1.41607100e-02 -4.51028104e-17  5.19018800e-01]\n",
      "   [-4.13300881e-02 -6.85215773e-17 -1.02814205e-01  5.55111512e-16]\n",
      "   [ 5.89805982e-17  1.01462715e-01  2.15105711e-16  1.08431910e-01]]\n",
      "\n",
      "  [[ 8.76035355e-17 -9.39155945e-02 -7.63278329e-17 -9.82515806e-02]\n",
      "   [-4.13300881e-02 -6.85215773e-17 -1.02814205e-01  5.55111512e-16]\n",
      "   [-6.93889390e-18  1.59902821e-02  5.68989300e-16  5.43613170e-01]\n",
      "   [-4.49356856e-02  3.05311332e-16  1.58332351e-01 -3.60822483e-16]]\n",
      "\n",
      "  [[ 9.37222411e-02  1.23165367e-16 -4.49356856e-02 -1.38777878e-17]\n",
      "   [ 5.89805982e-17  1.01462715e-01  2.15105711e-16  1.08431910e-01]\n",
      "   [-4.49356856e-02  3.05311332e-16  1.58332351e-01 -3.60822483e-16]\n",
      "   [ 3.60822483e-16  1.08431910e-01 -5.82867088e-16  6.66282321e-01]]]]\n",
      "\n",
      "At bond length of 0.8 angstrom, molecular hydrogen has:\n",
      "Hartree-Fock energy of -2.1213867558702137 Hartree.\n",
      "MP2 energy of None Hartree.\n",
      "FCI energy of -2.167560544134048 Hartree.\n",
      "Nuclear repulsion energy between protons is 2.86637655915 Hartree.\n",
      "Spatial orbital 0 has energy of -0.7437213269599874 Hartree.\n",
      "Spatial orbital 1 has energy of -0.41705741329894375 Hartree.\n",
      "Spatial orbital 2 has energy of 0.434307136293214 Hartree.\n",
      "Spatial orbital 3 has energy of 1.3029639292968649 Hartree.\n",
      "here!\n",
      "[[[[ 4.97284842e-01  1.51788304e-16 -8.15651972e-02  2.08166817e-16]\n",
      "   [ 1.42247325e-16  1.57382047e-01  6.93889390e-18 -4.30839840e-02]\n",
      "   [-8.15651972e-02  6.93889390e-18  1.07832117e-01  5.20417043e-17]\n",
      "   [ 1.66533454e-16 -4.30839840e-02  4.16333634e-17  9.70695010e-02]]\n",
      "\n",
      "  [[ 1.42247325e-16  1.57382047e-01  6.93889390e-18 -4.30839840e-02]\n",
      "   [ 4.35932084e-01  1.66533454e-16  9.80515758e-03  1.90819582e-16]\n",
      "   [-5.55111512e-17  9.80009594e-02  1.91686944e-16  5.29605529e-02]\n",
      "   [-8.42475922e-02  4.85722573e-17  9.85129787e-02 -1.31838984e-16]]\n",
      "\n",
      "  [[-8.15651972e-02  6.93889390e-18  1.07832117e-01  5.20417043e-17]\n",
      "   [-5.55111512e-17  9.80009594e-02  1.91686944e-16  5.29605529e-02]\n",
      "   [ 4.45994086e-01  3.19189120e-16 -6.86262341e-03  1.11022302e-16]\n",
      "   [ 4.23272528e-16  1.50633465e-01 -1.24900090e-16 -4.09694159e-02]]\n",
      "\n",
      "  [[ 1.66533454e-16 -4.30839840e-02  4.16333634e-17  9.70695010e-02]\n",
      "   [-8.42475922e-02  4.85722573e-17  9.85129787e-02 -1.31838984e-16]\n",
      "   [ 4.23272528e-16  1.50633465e-01 -1.24900090e-16 -4.09694159e-02]\n",
      "   [ 5.22952243e-01 -3.40005801e-16 -8.59073067e-02  4.16333634e-16]]]\n",
      "\n",
      "\n",
      " [[[ 1.51788304e-16  4.35932084e-01 -1.73472348e-18 -8.42475922e-02]\n",
      "   [ 1.57382047e-01  1.61329283e-16  9.80009594e-02  7.63278329e-17]\n",
      "   [ 6.93889390e-18  9.80515758e-03  1.87350135e-16  9.85129787e-02]\n",
      "   [-4.30839840e-02  1.66533454e-16  5.29605529e-02 -1.14491749e-16]]\n",
      "\n",
      "  [[ 1.57382047e-01  1.61329283e-16  9.80009594e-02  7.63278329e-17]\n",
      "   [ 1.66533454e-16  4.53626166e-01  1.04083409e-16 -4.05649051e-03]\n",
      "   [ 9.80009594e-02  1.11022302e-16  1.37282720e-01  9.67108338e-17]\n",
      "   [ 4.85722573e-17 -4.05649051e-03  6.24500451e-17  1.04645323e-01]]\n",
      "\n",
      "  [[ 6.93889390e-18  9.80515758e-03  1.87350135e-16  9.85129787e-02]\n",
      "   [ 9.80009594e-02  1.11022302e-16  1.37282720e-01  9.67108338e-17]\n",
      "   [ 3.19189120e-16  4.47764203e-01  1.80411242e-16 -2.81450546e-03]\n",
      "   [ 1.50633465e-01  1.64365049e-16  9.93664606e-02 -1.24900090e-16]]\n",
      "\n",
      "  [[-4.30839840e-02  1.66533454e-16  5.29605529e-02 -1.14491749e-16]\n",
      "   [ 4.85722573e-17 -4.05649051e-03  6.24500451e-17  1.04645323e-01]\n",
      "   [ 1.50633465e-01  1.64365049e-16  9.93664606e-02 -1.24900090e-16]\n",
      "   [-3.40005801e-16  4.63945292e-01 -3.46944695e-16 -9.35380187e-02]]]\n",
      "\n",
      "\n",
      " [[[-8.15651972e-02 -1.73472348e-18  4.45994086e-01  3.16587034e-16]\n",
      "   [ 6.93889390e-18  9.80009594e-02  3.67761377e-16  1.50633465e-01]\n",
      "   [ 1.07832117e-01  1.87350135e-16 -6.86262341e-03 -9.02056208e-17]\n",
      "   [ 4.16333634e-17  5.29605529e-02  1.24900090e-16 -4.09694159e-02]]\n",
      "\n",
      "  [[ 6.93889390e-18  9.80009594e-02  3.67761377e-16  1.50633465e-01]\n",
      "   [ 9.80515758e-03  1.04083409e-16  4.47764203e-01  2.15105711e-16]\n",
      "   [ 1.91686944e-16  1.37282720e-01  2.49800181e-16  9.93664606e-02]\n",
      "   [ 9.85129787e-02  6.24500451e-17 -2.81450546e-03  3.46944695e-17]]\n",
      "\n",
      "  [[ 1.07832117e-01  1.87350135e-16 -6.86262341e-03 -9.02056208e-17]\n",
      "   [ 1.91686944e-16  1.37282720e-01  2.49800181e-16  9.93664606e-02]\n",
      "   [-6.86262341e-03  1.80411242e-16  4.67405754e-01  5.82867088e-16]\n",
      "   [-1.24900090e-16  9.93664606e-02  5.01768765e-16  1.62464471e-01]]\n",
      "\n",
      "  [[ 4.16333634e-17  5.29605529e-02  1.24900090e-16 -4.09694159e-02]\n",
      "   [ 9.85129787e-02  6.24500451e-17 -2.81450546e-03  3.46944695e-17]\n",
      "   [-1.24900090e-16  9.93664606e-02  5.01768765e-16  1.62464471e-01]\n",
      "   [-8.59073067e-02 -3.46944695e-16  4.80218419e-01 -2.15105711e-16]]]\n",
      "\n",
      "\n",
      " [[[ 2.08166817e-16 -8.42475922e-02  3.16587034e-16  5.22952243e-01]\n",
      "   [-4.30839840e-02  7.63278329e-17  1.50633465e-01 -2.15105711e-16]\n",
      "   [ 5.20417043e-17  9.85129787e-02 -9.02056208e-17 -8.59073067e-02]\n",
      "   [ 9.70695010e-02 -1.14491749e-16 -4.09694159e-02  3.05311332e-16]]\n",
      "\n",
      "  [[-4.30839840e-02  7.63278329e-17  1.50633465e-01 -2.15105711e-16]\n",
      "   [ 1.90819582e-16 -4.05649051e-03  2.15105711e-16  4.63945292e-01]\n",
      "   [ 5.29605529e-02  9.67108338e-17  9.93664606e-02 -2.49800181e-16]\n",
      "   [-1.31838984e-16  1.04645323e-01  3.46944695e-17 -9.35380187e-02]]\n",
      "\n",
      "  [[ 5.20417043e-17  9.85129787e-02 -9.02056208e-17 -8.59073067e-02]\n",
      "   [ 5.29605529e-02  9.67108338e-17  9.93664606e-02 -2.49800181e-16]\n",
      "   [ 1.11022302e-16 -2.81450546e-03  5.82867088e-16  4.80218419e-01]\n",
      "   [-4.09694159e-02 -1.24900090e-16  1.62464471e-01  5.55111512e-17]]\n",
      "\n",
      "  [[ 9.70695010e-02 -1.14491749e-16 -4.09694159e-02  3.05311332e-16]\n",
      "   [-1.31838984e-16  1.04645323e-01  3.46944695e-17 -9.35380187e-02]\n",
      "   [-4.09694159e-02 -1.24900090e-16  1.62464471e-01  5.55111512e-17]\n",
      "   [ 4.16333634e-16 -9.35380187e-02 -2.15105711e-16  5.81045926e-01]]]]\n",
      "\n",
      "At bond length of 1.0 angstrom, molecular hydrogen has:\n",
      "Hartree-Fock energy of -2.098545936997761 Hartree.\n",
      "MP2 energy of None Hartree.\n",
      "FCI energy of -2.1663874486347607 Hartree.\n",
      "Nuclear repulsion energy between protons is 2.29310124732 Hartree.\n",
      "Spatial orbital 0 has energy of -0.6233414663793958 Hartree.\n",
      "Spatial orbital 1 has energy of -0.38254423635102136 Hartree.\n",
      "Spatial orbital 2 has energy of 0.2966002422131991 Hartree.\n",
      "Spatial orbital 3 has energy of 0.8657554267677638 Hartree.\n",
      "here!\n",
      "[[[[ 4.54434197e-01 -2.87964097e-16 -7.48731095e-02  3.95516953e-16]\n",
      "   [-3.31332184e-16  1.57788067e-01 -1.24900090e-16 -3.99331340e-02]\n",
      "   [-7.48731095e-02 -1.38777878e-16  1.09801186e-01 -1.21430643e-16]\n",
      "   [ 3.60822483e-16 -3.99331340e-02 -1.42247325e-16  1.01679704e-01]]\n",
      "\n",
      "  [[-3.31332184e-16  1.57788067e-01 -1.24900090e-16 -3.99331340e-02]\n",
      "   [ 3.99806681e-01  3.26128013e-16  1.31872180e-02  1.21430643e-16]\n",
      "   [-3.05311332e-16  9.19120497e-02  1.58944038e-16  6.41187159e-02]\n",
      "   [-7.73530273e-02 -3.46944695e-17  1.04203602e-01 -2.32452946e-16]]\n",
      "\n",
      "  [[-7.48731095e-02 -1.38777878e-16  1.09801186e-01 -1.21430643e-16]\n",
      "   [-3.05311332e-16  9.19120497e-02  1.58944038e-16  6.41187159e-02]\n",
      "   [ 4.06731112e-01  2.56739074e-16  2.78805607e-03 -3.46944695e-17]\n",
      "   [-4.85722573e-17  1.54733048e-01 -2.91433544e-16 -3.85204995e-02]]\n",
      "\n",
      "  [[ 3.60822483e-16 -3.99331340e-02 -1.42247325e-16  1.01679704e-01]\n",
      "   [-7.73530273e-02 -3.46944695e-17  1.04203602e-01 -2.32452946e-16]\n",
      "   [-4.85722573e-17  1.54733048e-01 -2.91433544e-16 -3.85204995e-02]\n",
      "   [ 4.75054091e-01 -3.46944695e-16 -7.81185040e-02  4.44089210e-16]]]\n",
      "\n",
      "\n",
      " [[[-2.87964097e-16  3.99806681e-01 -2.81025203e-16 -7.73530273e-02]\n",
      "   [ 1.57788067e-01  3.34801631e-16  9.19120497e-02 -2.42861287e-17]\n",
      "   [-1.38777878e-16  1.31872180e-02  1.49186219e-16  1.04203602e-01]\n",
      "   [-3.99331340e-02  1.38777878e-16  6.41187159e-02 -2.25514052e-16]]\n",
      "\n",
      "  [[ 1.57788067e-01  3.34801631e-16  9.19120497e-02 -2.42861287e-17]\n",
      "   [ 3.26128013e-16  4.17157510e-01  2.49800181e-16  3.33333694e-03]\n",
      "   [ 9.19120497e-02  2.49800181e-16  1.38099321e-01  1.55813405e-16]\n",
      "   [-3.46944695e-17  3.33333694e-03  1.66533454e-16  1.09392766e-01]]\n",
      "\n",
      "  [[-1.38777878e-16  1.31872180e-02  1.49186219e-16  1.04203602e-01]\n",
      "   [ 9.19120497e-02  2.49800181e-16  1.38099321e-01  1.55813405e-16]\n",
      "   [ 2.56739074e-16  4.13815295e-01  4.16333634e-17  5.65346059e-03]\n",
      "   [ 1.54733048e-01  3.50414142e-16  9.47779393e-02 -2.08166817e-16]]\n",
      "\n",
      "  [[-3.99331340e-02  1.38777878e-16  6.41187159e-02 -2.25514052e-16]\n",
      "   [-3.46944695e-17  3.33333694e-03  1.66533454e-16  1.09392766e-01]\n",
      "   [ 1.54733048e-01  3.50414142e-16  9.47779393e-02 -2.08166817e-16]\n",
      "   [-3.46944695e-16  4.22296487e-01 -4.44089210e-16 -8.42388046e-02]]]\n",
      "\n",
      "\n",
      " [[[-7.48731095e-02 -2.81025203e-16  4.06731112e-01 -1.14491749e-16]\n",
      "   [-1.24900090e-16  9.19120497e-02  2.39391840e-16  1.54733048e-01]\n",
      "   [ 1.09801186e-01  1.49186219e-16  2.78805607e-03 -3.05311332e-16]\n",
      "   [-1.42247325e-16  6.41187159e-02 -5.55111512e-17 -3.85204995e-02]]\n",
      "\n",
      "  [[-1.24900090e-16  9.19120497e-02  2.39391840e-16  1.54733048e-01]\n",
      "   [ 1.31872180e-02  2.49800181e-16  4.13815295e-01  3.33066907e-16]\n",
      "   [ 1.58944038e-16  1.38099321e-01  2.77555756e-17  9.47779393e-02]\n",
      "   [ 1.04203602e-01  1.66533454e-16  5.65346059e-03 -2.08166817e-16]]\n",
      "\n",
      "  [[ 1.09801186e-01  1.49186219e-16  2.78805607e-03 -3.05311332e-16]\n",
      "   [ 1.58944038e-16  1.38099321e-01  2.77555756e-17  9.47779393e-02]\n",
      "   [ 2.78805607e-03  4.16333634e-17  4.29340390e-01  2.49800181e-16]\n",
      "   [-2.91433544e-16  9.47779393e-02  2.30718222e-16  1.65744061e-01]]\n",
      "\n",
      "  [[-1.42247325e-16  6.41187159e-02 -5.55111512e-17 -3.85204995e-02]\n",
      "   [ 1.04203602e-01  1.66533454e-16  5.65346059e-03 -2.08166817e-16]\n",
      "   [-2.91433544e-16  9.47779393e-02  2.30718222e-16  1.65744061e-01]\n",
      "   [-7.81185040e-02 -4.44089210e-16  4.34175824e-01 -3.19189120e-16]]]\n",
      "\n",
      "\n",
      " [[[ 3.95516953e-16 -7.73530273e-02 -1.14491749e-16  4.75054091e-01]\n",
      "   [-3.99331340e-02 -2.42861287e-17  1.54733048e-01 -3.83373888e-16]\n",
      "   [-1.21430643e-16  1.04203602e-01 -3.05311332e-16 -7.81185040e-02]\n",
      "   [ 1.01679704e-01 -2.25514052e-16 -3.85204995e-02  3.88578059e-16]]\n",
      "\n",
      "  [[-3.99331340e-02 -2.42861287e-17  1.54733048e-01 -3.83373888e-16]\n",
      "   [ 1.21430643e-16  3.33333694e-03  3.33066907e-16  4.22296487e-01]\n",
      "   [ 6.41187159e-02  1.55813405e-16  9.47779393e-02 -4.16333634e-16]\n",
      "   [-2.32452946e-16  1.09392766e-01 -2.08166817e-16 -8.42388046e-02]]\n",
      "\n",
      "  [[-1.21430643e-16  1.04203602e-01 -3.05311332e-16 -7.81185040e-02]\n",
      "   [ 6.41187159e-02  1.55813405e-16  9.47779393e-02 -4.16333634e-16]\n",
      "   [-3.46944695e-17  5.65346059e-03  2.49800181e-16  4.34175824e-01]\n",
      "   [-3.85204995e-02 -2.08166817e-16  1.65744061e-01 -3.05311332e-16]]\n",
      "\n",
      "  [[ 1.01679704e-01 -2.25514052e-16 -3.85204995e-02  3.88578059e-16]\n",
      "   [-2.32452946e-16  1.09392766e-01 -2.08166817e-16 -8.42388046e-02]\n",
      "   [-3.85204995e-02 -2.08166817e-16  1.65744061e-01 -3.05311332e-16]\n",
      "   [ 4.44089210e-16 -8.42388046e-02 -3.19189120e-16  5.19184797e-01]]]]\n",
      "\n",
      "At bond length of 1.2000000000000002 angstrom, molecular hydrogen has:\n",
      "Hartree-Fock energy of -2.003867483121353 Hartree.\n",
      "MP2 energy of None Hartree.\n",
      "FCI energy of -2.1026084809554195 Hartree.\n",
      "Nuclear repulsion energy between protons is 1.9109177060999996 Hartree.\n",
      "Spatial orbital 0 has energy of -0.5328458368466026 Hartree.\n",
      "Spatial orbital 1 has energy of -0.34692455480191475 Hartree.\n",
      "Spatial orbital 2 has energy of 0.21203340164640092 Hartree.\n",
      "Spatial orbital 3 has energy of 0.5996982145371467 Hartree.\n",
      "here!\n",
      "[[[[ 4.19766289e-01 -4.11129464e-16 -6.96305160e-02 -2.42861287e-16]\n",
      "   [-3.95516953e-16  1.58416085e-01 -1.31838984e-16  3.74007069e-02]\n",
      "   [-6.96305160e-02 -1.11022302e-16  1.13072241e-01  3.78169718e-16]\n",
      "   [-2.77555756e-16  3.74007069e-02  3.53883589e-16  1.07116019e-01]]\n",
      "\n",
      "  [[-3.95516953e-16  1.58416085e-01 -1.31838984e-16  3.74007069e-02]\n",
      "   [ 3.71569191e-01  4.44089210e-16  1.53223079e-02  8.32667268e-17]\n",
      "   [-1.38777878e-16  8.60594299e-02 -3.23525928e-16 -7.48735508e-02]\n",
      "   [ 7.21099667e-02  8.32667268e-17 -1.10410141e-01  2.32452946e-16]]\n",
      "\n",
      "  [[-6.96305160e-02 -1.11022302e-16  1.13072241e-01  3.78169718e-16]\n",
      "   [-1.38777878e-16  8.60594299e-02 -3.23525928e-16 -7.48735508e-02]\n",
      "   [ 3.76831507e-01 -4.85722573e-16  9.42119834e-03 -2.84494650e-16]\n",
      "   [ 8.18789481e-16 -1.58321111e-01 -2.35922393e-16 -3.64962154e-02]]\n",
      "\n",
      "  [[-2.77555756e-16  3.74007069e-02  3.53883589e-16  1.07116019e-01]\n",
      "   [ 7.21099667e-02  8.32667268e-17 -1.10410141e-01  2.32452946e-16]\n",
      "   [ 8.18789481e-16 -1.58321111e-01 -2.35922393e-16 -3.64962154e-02]\n",
      "   [ 4.37269745e-01  5.27355937e-16 -7.23572663e-02 -5.55111512e-17]]]\n",
      "\n",
      "\n",
      " [[[-4.11129464e-16  3.71569191e-01 -1.52655666e-16  7.21099667e-02]\n",
      "   [ 1.58416085e-01  4.35415592e-16  8.60594299e-02  1.17961196e-16]\n",
      "   [-1.11022302e-16  1.53223079e-02 -3.19189120e-16 -1.10410141e-01]\n",
      "   [ 3.74007069e-02  4.16333634e-17 -7.48735508e-02  2.67147415e-16]]\n",
      "\n",
      "  [[ 1.58416085e-01  4.35415592e-16  8.60594299e-02  1.17961196e-16]\n",
      "   [ 4.44089210e-16  3.88341606e-01  2.56739074e-16 -8.52627679e-03]\n",
      "   [ 8.60594299e-02  2.77555756e-16  1.39733715e-01 -2.62376926e-16]\n",
      "   [ 8.32667268e-17 -8.52627679e-03 -2.77555756e-16  1.14927149e-01]]\n",
      "\n",
      "  [[-1.11022302e-16  1.53223079e-02 -3.19189120e-16 -1.10410141e-01]\n",
      "   [ 8.60594299e-02  2.77555756e-16  1.39733715e-01 -2.62376926e-16]\n",
      "   [-4.85722573e-16  3.87501131e-01 -1.38777878e-16 -1.11943921e-02]\n",
      "   [-1.58321111e-01 -2.37657116e-16 -8.96623147e-02  2.35922393e-16]]\n",
      "\n",
      "  [[ 3.74007069e-02  4.16333634e-17 -7.48735508e-02  2.67147415e-16]\n",
      "   [ 8.32667268e-17 -8.52627679e-03 -2.77555756e-16  1.14927149e-01]\n",
      "   [-1.58321111e-01 -2.37657116e-16 -8.96623147e-02  2.35922393e-16]\n",
      "   [ 5.27355937e-16  3.90325189e-01  3.12250226e-16  7.74542461e-02]]]\n",
      "\n",
      "\n",
      " [[[-6.96305160e-02 -1.52655666e-16  3.76831507e-01  8.17054757e-16]\n",
      "   [-1.31838984e-16  8.60594299e-02 -5.30825384e-16 -1.58321111e-01]\n",
      "   [ 1.13072241e-01 -3.19189120e-16  9.42119834e-03 -2.77555756e-16]\n",
      "   [ 3.53883589e-16 -7.48735508e-02 -3.33066907e-16 -3.64962154e-02]]\n",
      "\n",
      "  [[-1.31838984e-16  8.60594299e-02 -5.30825384e-16 -1.58321111e-01]\n",
      "   [ 1.53223079e-02  2.56739074e-16  3.87501131e-01 -2.77555756e-16]\n",
      "   [-3.23525928e-16  1.39733715e-01 -8.32667268e-17 -8.96623147e-02]\n",
      "   [-1.10410141e-01 -2.77555756e-16 -1.11943921e-02  2.77555756e-16]]\n",
      "\n",
      "  [[ 1.13072241e-01 -3.19189120e-16  9.42119834e-03 -2.77555756e-16]\n",
      "   [-3.23525928e-16  1.39733715e-01 -8.32667268e-17 -8.96623147e-02]\n",
      "   [ 9.42119834e-03 -1.38777878e-16  3.99962176e-01  7.56339436e-16]\n",
      "   [-2.35922393e-16 -8.96623147e-02  7.44196371e-16  1.68270535e-01]]\n",
      "\n",
      "  [[ 3.53883589e-16 -7.48735508e-02 -3.33066907e-16 -3.64962154e-02]\n",
      "   [-1.10410141e-01 -2.77555756e-16 -1.11943921e-02  2.77555756e-16]\n",
      "   [-2.35922393e-16 -8.96623147e-02  7.44196371e-16  1.68270535e-01]\n",
      "   [-7.23572663e-02  3.12250226e-16  3.99358451e-01  2.08166817e-17]]]\n",
      "\n",
      "\n",
      " [[[-2.42861287e-16  7.21099667e-02  8.17054757e-16  4.37269745e-01]\n",
      "   [ 3.74007069e-02  1.17961196e-16 -1.58321111e-01  5.10008702e-16]\n",
      "   [ 3.78169718e-16 -1.10410141e-01 -2.77555756e-16 -7.23572663e-02]\n",
      "   [ 1.07116019e-01  2.67147415e-16 -3.64962154e-02 -5.55111512e-17]]\n",
      "\n",
      "  [[ 3.74007069e-02  1.17961196e-16 -1.58321111e-01  5.10008702e-16]\n",
      "   [ 8.32667268e-17 -8.52627679e-03 -2.77555756e-16  3.90325189e-01]\n",
      "   [-7.48735508e-02 -2.62376926e-16 -8.96623147e-02  4.16333634e-16]\n",
      "   [ 2.32452946e-16  1.14927149e-01  2.77555756e-16  7.74542461e-02]]\n",
      "\n",
      "  [[ 3.78169718e-16 -1.10410141e-01 -2.77555756e-16 -7.23572663e-02]\n",
      "   [-7.48735508e-02 -2.62376926e-16 -8.96623147e-02  4.16333634e-16]\n",
      "   [-2.84494650e-16 -1.11943921e-02  7.56339436e-16  3.99358451e-01]\n",
      "   [-3.64962154e-02  2.35922393e-16  1.68270535e-01 -3.46944695e-17]]\n",
      "\n",
      "  [[ 1.07116019e-01  2.67147415e-16 -3.64962154e-02 -5.55111512e-17]\n",
      "   [ 2.32452946e-16  1.14927149e-01  2.77555756e-16  7.74542461e-02]\n",
      "   [-3.64962154e-02  2.35922393e-16  1.68270535e-01 -3.46944695e-17]\n",
      "   [-5.55111512e-17  7.74542461e-02  2.08166817e-17  4.71257504e-01]]]]\n",
      "\n",
      "At bond length of 1.4000000000000001 angstrom, molecular hydrogen has:\n",
      "Hartree-Fock energy of -1.8877903044859141 Hartree.\n",
      "MP2 energy of None Hartree.\n",
      "FCI energy of -2.02907049359196 Hartree.\n",
      "Nuclear repulsion energy between protons is 1.6379294623714284 Hartree.\n",
      "Spatial orbital 0 has energy of -0.46043168241127475 Hartree.\n",
      "Spatial orbital 1 has energy of -0.31365073540720245 Hartree.\n",
      "Spatial orbital 2 has energy of 0.15473618546800336 Hartree.\n",
      "Spatial orbital 3 has energy of 0.424889390997222 Hartree.\n",
      "here!\n",
      "[[[[ 3.91796136e-01 -6.57460197e-16 -6.52887822e-02 -2.22044605e-16]\n",
      "   [-6.69603262e-16  1.59751095e-01 -8.32667268e-17  3.51664121e-02]\n",
      "   [-6.52887822e-02 -9.02056208e-17  1.17377088e-01  3.83373888e-16]\n",
      "   [-2.22044605e-16  3.51664121e-02  3.88578059e-16  1.12800463e-01]]\n",
      "\n",
      "  [[-6.69603262e-16  1.59751095e-01 -8.32667268e-17  3.51664121e-02]\n",
      "   [ 3.49554901e-01  4.23272528e-16  1.66795881e-02  9.71445147e-17]\n",
      "   [-1.94289029e-16  8.04809489e-02 -5.17381277e-16 -8.51422072e-02]\n",
      "   [ 6.77491789e-02  2.77555756e-17 -1.16723984e-01  4.09394740e-16]]\n",
      "\n",
      "  [[-6.52887822e-02 -9.02056208e-17  1.17377088e-01  3.83373888e-16]\n",
      "   [-1.94289029e-16  8.04809489e-02 -5.17381277e-16 -8.51422072e-02]\n",
      "   [ 3.53811973e-01 -8.88178420e-16  1.39119398e-02 -1.11022302e-16]\n",
      "   [ 7.49400542e-16 -1.61692812e-01 -5.55111512e-17 -3.45922808e-02]]\n",
      "\n",
      "  [[-2.22044605e-16  3.51664121e-02  3.88578059e-16  1.12800463e-01]\n",
      "   [ 6.77491789e-02  2.77555756e-17 -1.16723984e-01  4.09394740e-16]\n",
      "   [ 7.49400542e-16 -1.61692812e-01 -5.55111512e-17 -3.45922808e-02]\n",
      "   [ 4.07037767e-01  6.45317133e-16 -6.77398480e-02  3.05311332e-16]]]\n",
      "\n",
      "\n",
      " [[[-6.57460197e-16  3.49554901e-01 -2.11636264e-16  6.77491789e-02]\n",
      "   [ 1.59751095e-01  4.12864187e-16  8.04809489e-02  2.08166817e-17]\n",
      "   [-9.02056208e-17  1.66795881e-02 -5.23886490e-16 -1.16723984e-01]\n",
      "   [ 3.51664121e-02  8.32667268e-17 -8.51422072e-02  4.02455846e-16]]\n",
      "\n",
      "  [[ 1.59751095e-01  4.12864187e-16  8.04809489e-02  2.08166817e-17]\n",
      "   [ 4.23272528e-16  3.65483760e-01  2.01227923e-16 -1.20190847e-02]\n",
      "   [ 8.04809489e-02  1.94289029e-16  1.41741637e-01 -2.92300906e-16]\n",
      "   [ 2.77555756e-17 -1.20190847e-02 -2.91433544e-16  1.20673790e-01]]\n",
      "\n",
      "  [[-9.02056208e-17  1.66795881e-02 -5.23886490e-16 -1.16723984e-01]\n",
      "   [ 8.04809489e-02  1.94289029e-16  1.41741637e-01 -2.92300906e-16]\n",
      "   [-8.88178420e-16  3.66495101e-01 -5.55111512e-16 -1.47999733e-02]\n",
      "   [-1.61692812e-01 -4.28476699e-16 -8.42656568e-02  1.24900090e-16]]\n",
      "\n",
      "  [[ 3.51664121e-02  8.32667268e-17 -8.51422072e-02  4.02455846e-16]\n",
      "   [ 2.77555756e-17 -1.20190847e-02 -2.91433544e-16  1.20673790e-01]\n",
      "   [-1.61692812e-01 -4.28476699e-16 -8.42656568e-02  1.24900090e-16]\n",
      "   [ 6.45317133e-16  3.65441306e-01  2.56739074e-16  7.20339026e-02]]]\n",
      "\n",
      "\n",
      " [[[-6.52887822e-02 -2.11636264e-16  3.53811973e-01  7.66747776e-16]\n",
      "   [-8.32667268e-17  8.04809489e-02 -8.86443696e-16 -1.61692812e-01]\n",
      "   [ 1.17377088e-01 -5.23886490e-16  1.39119398e-02 -4.85722573e-17]\n",
      "   [ 3.88578059e-16 -8.51422072e-02 -1.11022302e-16 -3.45922808e-02]]\n",
      "\n",
      "  [[-8.32667268e-17  8.04809489e-02 -8.86443696e-16 -1.61692812e-01]\n",
      "   [ 1.66795881e-02  2.01227923e-16  3.66495101e-01 -4.16333634e-16]\n",
      "   [-5.17381277e-16  1.41741637e-01 -5.82867088e-16 -8.42656568e-02]\n",
      "   [-1.16723984e-01 -2.91433544e-16 -1.47999733e-02  1.52655666e-16]]\n",
      "\n",
      "  [[ 1.17377088e-01 -5.23886490e-16  1.39119398e-02 -4.85722573e-17]\n",
      "   [-5.17381277e-16  1.41741637e-01 -5.82867088e-16 -8.42656568e-02]\n",
      "   [ 1.39119398e-02 -5.55111512e-16  3.76543135e-01  9.29811783e-16]\n",
      "   [-5.55111512e-17 -8.42656568e-02  9.45424294e-16  1.70472212e-01]]\n",
      "\n",
      "  [[ 3.88578059e-16 -8.51422072e-02 -1.11022302e-16 -3.45922808e-02]\n",
      "   [-1.16723984e-01 -2.91433544e-16 -1.47999733e-02  1.52655666e-16]\n",
      "   [-5.55111512e-17 -8.42656568e-02  9.45424294e-16  1.70472212e-01]\n",
      "   [-6.77398480e-02  2.56739074e-16  3.72418624e-01 -5.55111512e-16]]]\n",
      "\n",
      "\n",
      " [[[-2.22044605e-16  6.77491789e-02  7.66747776e-16  4.07037767e-01]\n",
      "   [ 3.51664121e-02  2.08166817e-17 -1.61692812e-01  6.41847686e-16]\n",
      "   [ 3.83373888e-16 -1.16723984e-01 -4.85722573e-17 -6.77398480e-02]\n",
      "   [ 1.12800463e-01  4.02455846e-16 -3.45922808e-02  2.49800181e-16]]\n",
      "\n",
      "  [[ 3.51664121e-02  2.08166817e-17 -1.61692812e-01  6.41847686e-16]\n",
      "   [ 9.71445147e-17 -1.20190847e-02 -4.16333634e-16  3.65441306e-01]\n",
      "   [-8.51422072e-02 -2.92300906e-16 -8.42656568e-02  2.49800181e-16]\n",
      "   [ 4.09394740e-16  1.20673790e-01  1.52655666e-16  7.20339026e-02]]\n",
      "\n",
      "  [[ 3.83373888e-16 -1.16723984e-01 -4.85722573e-17 -6.77398480e-02]\n",
      "   [-8.51422072e-02 -2.92300906e-16 -8.42656568e-02  2.49800181e-16]\n",
      "   [-1.11022302e-16 -1.47999733e-02  9.29811783e-16  3.72418624e-01]\n",
      "   [-3.45922808e-02  1.24900090e-16  1.70472212e-01 -5.55111512e-16]]\n",
      "\n",
      "  [[ 1.12800463e-01  4.02455846e-16 -3.45922808e-02  2.49800181e-16]\n",
      "   [ 4.09394740e-16  1.20673790e-01  1.52655666e-16  7.20339026e-02]\n",
      "   [-3.45922808e-02  1.24900090e-16  1.70472212e-01 -5.55111512e-16]\n",
      "   [ 3.05311332e-16  7.20339026e-02 -5.55111512e-16  4.33381452e-01]]]]\n",
      "\n",
      "At bond length of 1.6 angstrom, molecular hydrogen has:\n",
      "Hartree-Fock energy of -1.7722031018090996 Hartree.\n",
      "MP2 energy of None Hartree.\n",
      "FCI energy of -1.96756030992037 Hartree.\n",
      "Nuclear repulsion energy between protons is 1.433188279575 Hartree.\n",
      "Spatial orbital 0 has energy of -0.4006649682109031 Hartree.\n",
      "Spatial orbital 1 has energy of -0.2840315971540506 Hartree.\n",
      "Spatial orbital 2 has energy of 0.11404204260830142 Hartree.\n",
      "Spatial orbital 3 has energy of 0.30575501973299646 Hartree.\n",
      "here!\n",
      "[[[[ 3.69110993e-01 -8.63892291e-16 -6.14015342e-02  6.80011603e-16]\n",
      "   [-8.67361738e-16  1.61866927e-01 -1.66533454e-16 -3.29177983e-02]\n",
      "   [-6.14015342e-02 -1.66533454e-16  1.22379687e-01 -5.96744876e-16]\n",
      "   [ 7.21644966e-16 -3.29177983e-02 -6.03683770e-16  1.18288019e-01]]\n",
      "\n",
      "  [[-8.67361738e-16  1.61866927e-01 -1.66533454e-16 -3.29177983e-02]\n",
      "   [ 3.32422918e-01  9.15933995e-16  1.73958597e-02  4.85722573e-17]\n",
      "   [-3.05311332e-16  7.50854668e-02  2.54136989e-16  9.48504140e-02]\n",
      "   [-6.37749486e-02 -6.93889390e-17  1.22958327e-01 -3.98986399e-16]]\n",
      "\n",
      "  [[-6.14015342e-02 -1.66533454e-16  1.22379687e-01 -5.96744876e-16]\n",
      "   [-3.05311332e-16  7.50854668e-02  2.54136989e-16  9.48504140e-02]\n",
      "   [ 3.35993053e-01  3.05311332e-16  1.66682990e-02 -1.66533454e-16]\n",
      "   [-8.22258928e-16  1.65008858e-01 -4.16333634e-16 -3.25802463e-02]]\n",
      "\n",
      "  [[ 7.21644966e-16 -3.29177983e-02 -6.03683770e-16  1.18288019e-01]\n",
      "   [-6.37749486e-02 -6.93889390e-17  1.22958327e-01 -3.98986399e-16]\n",
      "   [-8.22258928e-16  1.65008858e-01 -4.16333634e-16 -3.25802463e-02]\n",
      "   [ 3.82412162e-01 -5.16947596e-16 -6.36884056e-02  3.46944695e-16]]]\n",
      "\n",
      "\n",
      " [[[-8.63892291e-16  3.32422918e-01 -3.33066907e-16 -6.37749486e-02]\n",
      "   [ 1.61866927e-01  9.24607613e-16  7.50854668e-02 -9.02056208e-17]\n",
      "   [-1.66533454e-16  1.73958597e-02  2.42861287e-16  1.22958327e-01]\n",
      "   [-3.29177983e-02  5.55111512e-17  9.48504140e-02 -3.81639165e-16]]\n",
      "\n",
      "  [[ 1.61866927e-01  9.24607613e-16  7.50854668e-02 -9.02056208e-17]\n",
      "   [ 9.15933995e-16  3.47193480e-01  8.18789481e-16  1.41481627e-02]\n",
      "   [ 7.50854668e-02  8.32667268e-16  1.43788281e-01  5.18682319e-16]\n",
      "   [-6.93889390e-17  1.41481627e-02  5.13478149e-16  1.26391554e-01]]\n",
      "\n",
      "  [[-1.66533454e-16  1.73958597e-02  2.42861287e-16  1.22958327e-01]\n",
      "   [ 7.50854668e-02  8.32667268e-16  1.43788281e-01  5.18682319e-16]\n",
      "   [ 3.05311332e-16  3.49332385e-01  2.22044605e-16  1.68818241e-02]\n",
      "   [ 1.65008858e-01  8.50014503e-16  7.86409479e-02 -3.33066907e-16]]\n",
      "\n",
      "  [[-3.29177983e-02  5.55111512e-17  9.48504140e-02 -3.81639165e-16]\n",
      "   [-6.93889390e-17  1.41481627e-02  5.13478149e-16  1.26391554e-01]\n",
      "   [ 1.65008858e-01  8.50014503e-16  7.86409479e-02 -3.33066907e-16]\n",
      "   [-5.16947596e-16  3.45883681e-01 -4.51028104e-16 -6.73201942e-02]]]\n",
      "\n",
      "\n",
      " [[[-6.14015342e-02 -3.33066907e-16  3.35993053e-01 -8.37871439e-16]\n",
      "   [-1.66533454e-16  7.50854668e-02  3.36536354e-16  1.65008858e-01]\n",
      "   [ 1.22379687e-01  2.42861287e-16  1.66682990e-02 -4.02455846e-16]\n",
      "   [-6.03683770e-16  9.48504140e-02 -1.66533454e-16 -3.25802463e-02]]\n",
      "\n",
      "  [[-1.66533454e-16  7.50854668e-02  3.36536354e-16  1.65008858e-01]\n",
      "   [ 1.73958597e-02  8.18789481e-16  3.49332385e-01  8.39606162e-16]\n",
      "   [ 2.54136989e-16  1.43788281e-01  2.22044605e-16  7.86409479e-02]\n",
      "   [ 1.22958327e-01  5.13478149e-16  1.68818241e-02 -3.33066907e-16]]\n",
      "\n",
      "  [[ 1.22379687e-01  2.42861287e-16  1.66682990e-02 -4.02455846e-16]\n",
      "   [ 2.54136989e-16  1.43788281e-01  2.22044605e-16  7.86409479e-02]\n",
      "   [ 1.66682990e-02  2.22044605e-16  3.57402130e-01  2.42861287e-16]\n",
      "   [-4.16333634e-16  7.86409479e-02  2.39391840e-16  1.72627962e-01]]\n",
      "\n",
      "  [[-6.03683770e-16  9.48504140e-02 -1.66533454e-16 -3.25802463e-02]\n",
      "   [ 1.22958327e-01  5.13478149e-16  1.68818241e-02 -3.33066907e-16]\n",
      "   [-4.16333634e-16  7.86409479e-02  2.39391840e-16  1.72627962e-01]\n",
      "   [-6.36884056e-02 -4.51028104e-16  3.51332816e-01 -4.78783679e-16]]]\n",
      "\n",
      "\n",
      " [[[ 6.80011603e-16 -6.37749486e-02 -8.37871439e-16  3.82412162e-01]\n",
      "   [-3.29177983e-02 -9.02056208e-17  1.65008858e-01 -5.10008702e-16]\n",
      "   [-5.96744876e-16  1.22958327e-01 -4.02455846e-16 -6.36884056e-02]\n",
      "   [ 1.18288019e-01 -3.81639165e-16 -3.25802463e-02  3.88578059e-16]]\n",
      "\n",
      "  [[-3.29177983e-02 -9.02056208e-17  1.65008858e-01 -5.10008702e-16]\n",
      "   [ 4.85722573e-17  1.41481627e-02  8.39606162e-16  3.45883681e-01]\n",
      "   [ 9.48504140e-02  5.18682319e-16  7.86409479e-02 -4.16333634e-16]\n",
      "   [-3.98986399e-16  1.26391554e-01 -3.33066907e-16 -6.73201942e-02]]\n",
      "\n",
      "  [[-5.96744876e-16  1.22958327e-01 -4.02455846e-16 -6.36884056e-02]\n",
      "   [ 9.48504140e-02  5.18682319e-16  7.86409479e-02 -4.16333634e-16]\n",
      "   [-1.66533454e-16  1.68818241e-02  2.42861287e-16  3.51332816e-01]\n",
      "   [-3.25802463e-02 -3.33066907e-16  1.72627962e-01 -4.71844785e-16]]\n",
      "\n",
      "  [[ 1.18288019e-01 -3.81639165e-16 -3.25802463e-02  3.88578059e-16]\n",
      "   [-3.98986399e-16  1.26391554e-01 -3.33066907e-16 -6.73201942e-02]\n",
      "   [-3.25802463e-02 -3.33066907e-16  1.72627962e-01 -4.71844785e-16]\n",
      "   [ 3.46944695e-16 -6.73201942e-02 -4.78783679e-16  4.02958312e-01]]]]\n",
      "\n",
      "At bond length of 1.8 angstrom, molecular hydrogen has:\n",
      "Hartree-Fock energy of -1.6668671611827837 Hartree.\n",
      "MP2 energy of None Hartree.\n",
      "FCI energy of -1.9244306381367229 Hartree.\n",
      "Nuclear repulsion energy between protons is 1.2739451374000004 Hartree.\n",
      "Spatial orbital 0 has energy of -0.35098287394384475 Hartree.\n",
      "Spatial orbital 1 has energy of -0.25829278509017145 Hartree.\n",
      "Spatial orbital 2 has energy of 0.08438715647489342 Hartree.\n",
      "Spatial orbital 3 has energy of 0.222228286249184 Hartree.\n",
      "here!\n",
      "[[[[ 3.50481811e-01 -1.89084859e-16 -5.76182543e-02 -1.24900090e-16]\n",
      "   [-1.87350135e-16  1.64643593e-01  1.17961196e-16  3.03991509e-02]\n",
      "   [-5.76182543e-02  1.38777878e-16  1.27781482e-01  1.16226473e-16]\n",
      "   [-1.38777878e-16  3.03991509e-02  1.00613962e-16  1.23346862e-01]]\n",
      "\n",
      "  [[-1.87350135e-16  1.64643593e-01  1.17961196e-16  3.03991509e-02]\n",
      "   [ 3.19106671e-01 -2.42861287e-17  1.74272683e-02 -1.04083409e-16]\n",
      "   [ 1.38777878e-16  6.97056777e-02 -2.52402266e-16 -1.03951062e-01]\n",
      "   [ 5.98408006e-02 -1.52655666e-16 -1.29023423e-01  1.70002901e-16]]\n",
      "\n",
      "  [[-5.76182543e-02  1.38777878e-16  1.27781482e-01  1.16226473e-16]\n",
      "   [ 1.38777878e-16  6.97056777e-02 -2.52402266e-16 -1.03951062e-01]\n",
      "   [ 3.22145549e-01 -4.51028104e-16  1.79041158e-02 -1.59594560e-16]\n",
      "   [ 2.04697370e-16 -1.68326815e-01 -1.52655666e-16 -3.02285113e-02]]\n",
      "\n",
      "  [[-1.38777878e-16  3.03991509e-02  1.00613962e-16  1.23346862e-01]\n",
      "   [ 5.98408006e-02 -1.52655666e-16 -1.29023423e-01  1.70002901e-16]\n",
      "   [ 2.04697370e-16 -1.68326815e-01 -1.52655666e-16 -3.02285113e-02]\n",
      "   [ 3.61950586e-01  2.15105711e-16 -5.97571408e-02  2.77555756e-17]]]\n",
      "\n",
      "\n",
      " [[[-1.89084859e-16  3.19106671e-01  1.66533454e-16  5.98408006e-02]\n",
      "   [ 1.64643593e-01 -3.12250226e-17  6.97056777e-02 -1.17961196e-16]\n",
      "   [ 1.38777878e-16  1.74272683e-02 -2.63677968e-16 -1.29023423e-01]\n",
      "   [ 3.03991509e-02 -8.32667268e-17 -1.03951062e-01  1.73472348e-16]]\n",
      "\n",
      "  [[ 1.64643593e-01 -3.12250226e-17  6.97056777e-02 -1.17961196e-16]\n",
      "   [-2.42861287e-17  3.32342384e-01  1.11022302e-16 -1.50847099e-02]\n",
      "   [ 6.97056777e-02  1.11022302e-16  1.45591053e-01  1.73472348e-17]\n",
      "   [-1.52655666e-16 -1.50847099e-02 -1.38777878e-17  1.31976627e-01]]\n",
      "\n",
      "  [[ 1.38777878e-16  1.74272683e-02 -2.63677968e-16 -1.29023423e-01]\n",
      "   [ 6.97056777e-02  1.11022302e-16  1.45591053e-01  1.73472348e-17]\n",
      "   [-4.51028104e-16  3.34998780e-01 -8.32667268e-17 -1.76349953e-02]\n",
      "   [-1.68326815e-01  2.60208521e-17 -7.27792429e-02  1.52655666e-16]]\n",
      "\n",
      "  [[ 3.03991509e-02 -8.32667268e-17 -1.03951062e-01  1.73472348e-16]\n",
      "   [-1.52655666e-16 -1.50847099e-02 -1.38777878e-17  1.31976627e-01]\n",
      "   [-1.68326815e-01  2.60208521e-17 -7.27792429e-02  1.52655666e-16]\n",
      "   [ 2.15105711e-16  3.30416281e-01  2.70616862e-16  6.28274778e-02]]]\n",
      "\n",
      "\n",
      " [[[-5.76182543e-02  1.66533454e-16  3.22145549e-01  1.99493200e-16]\n",
      "   [ 1.17961196e-16  6.97056777e-02 -4.11129464e-16 -1.68326815e-01]\n",
      "   [ 1.27781482e-01 -2.63677968e-16  1.79041158e-02 -1.52655666e-16]\n",
      "   [ 1.00613962e-16 -1.03951062e-01 -1.11022302e-16 -3.02285113e-02]]\n",
      "\n",
      "  [[ 1.17961196e-16  6.97056777e-02 -4.11129464e-16 -1.68326815e-01]\n",
      "   [ 1.74272683e-02  1.11022302e-16  3.34998780e-01  0.00000000e+00]\n",
      "   [-2.52402266e-16  1.45591053e-01 -1.11022302e-16 -7.27792429e-02]\n",
      "   [-1.29023423e-01 -1.38777878e-17 -1.76349953e-02  1.38777878e-16]]\n",
      "\n",
      "  [[ 1.27781482e-01 -2.63677968e-16  1.79041158e-02 -1.52655666e-16]\n",
      "   [-2.52402266e-16  1.45591053e-01 -1.11022302e-16 -7.27792429e-02]\n",
      "   [ 1.79041158e-02 -8.32667268e-17  3.41405859e-01  4.37150316e-16]\n",
      "   [-1.52655666e-16 -7.27792429e-02  4.23272528e-16  1.74837288e-01]]\n",
      "\n",
      "  [[ 1.00613962e-16 -1.03951062e-01 -1.11022302e-16 -3.02285113e-02]\n",
      "   [-1.29023423e-01 -1.38777878e-17 -1.76349953e-02  1.38777878e-16]\n",
      "   [-1.52655666e-16 -7.27792429e-02  4.23272528e-16  1.74837288e-01]\n",
      "   [-5.97571408e-02  2.70616862e-16  3.34703030e-01 -2.39391840e-16]]]\n",
      "\n",
      "\n",
      " [[[-1.24900090e-16  5.98408006e-02  1.99493200e-16  3.61950586e-01]\n",
      "   [ 3.03991509e-02 -1.17961196e-16 -1.68326815e-01  2.74086309e-16]\n",
      "   [ 1.16226473e-16 -1.29023423e-01 -1.52655666e-16 -5.97571408e-02]\n",
      "   [ 1.23346862e-01  1.73472348e-16 -3.02285113e-02  5.55111512e-17]]\n",
      "\n",
      "  [[ 3.03991509e-02 -1.17961196e-16 -1.68326815e-01  2.74086309e-16]\n",
      "   [-1.04083409e-16 -1.50847099e-02  0.00000000e+00  3.30416281e-01]\n",
      "   [-1.03951062e-01  1.73472348e-17 -7.27792429e-02  2.49800181e-16]\n",
      "   [ 1.70002901e-16  1.31976627e-01  1.38777878e-16  6.28274778e-02]]\n",
      "\n",
      "  [[ 1.16226473e-16 -1.29023423e-01 -1.52655666e-16 -5.97571408e-02]\n",
      "   [-1.03951062e-01  1.73472348e-17 -7.27792429e-02  2.49800181e-16]\n",
      "   [-1.59594560e-16 -1.76349953e-02  4.37150316e-16  3.34703030e-01]\n",
      "   [-3.02285113e-02  1.52655666e-16  1.74837288e-01 -2.46330734e-16]]\n",
      "\n",
      "  [[ 1.23346862e-01  1.73472348e-16 -3.02285113e-02  5.55111512e-17]\n",
      "   [ 1.70002901e-16  1.31976627e-01  1.38777878e-16  6.28274778e-02]\n",
      "   [-3.02285113e-02  1.52655666e-16  1.74837288e-01 -2.46330734e-16]\n",
      "   [ 2.77555756e-17  6.28274778e-02 -2.39391840e-16  3.78019987e-01]]]]\n",
      "\n",
      "At bond length of 2.0 angstrom, molecular hydrogen has:\n",
      "Hartree-Fock energy of -1.5756164767018683 Hartree.\n",
      "MP2 energy of None Hartree.\n",
      "FCI energy of -1.8977806459898745 Hartree.\n",
      "Nuclear repulsion energy between protons is 1.14655062366 Hartree.\n",
      "Spatial orbital 0 has energy of -0.3097455822901628 Hartree.\n",
      "Spatial orbital 1 has energy of -0.2363561206922951 Hartree.\n",
      "Spatial orbital 2 has energy of 0.062313958240638116 Hartree.\n",
      "Spatial orbital 3 has energy of 0.1623015456073132 Hartree.\n",
      "here!\n",
      "[[[[ 3.34948028e-01 -2.08166817e-17 -5.36818456e-02  4.16333634e-17]\n",
      "   [-3.81639165e-17  1.67890701e-01  2.49800181e-16  2.74227071e-02]\n",
      "   [-5.36818456e-02  2.77555756e-16  1.33338433e-01 -1.33573708e-16]\n",
      "   [ 5.55111512e-17  2.74227071e-02 -1.31838984e-16  1.27889131e-01]]\n",
      "\n",
      "  [[-3.81639165e-17  1.67890701e-01  2.49800181e-16  2.74227071e-02]\n",
      "   [ 3.08747396e-01 -1.45716772e-16  1.66874456e-02 -2.35922393e-16]\n",
      "   [ 3.33066907e-16  6.41611991e-02 -4.22405166e-16 -1.12412187e-01]\n",
      "   [ 5.57015134e-02 -4.02455846e-16 -1.34851470e-01  3.74700271e-16]]\n",
      "\n",
      "  [[-5.36818456e-02  2.77555756e-16  1.33338433e-01 -1.33573708e-16]\n",
      "   [ 3.33066907e-16  6.41611991e-02 -4.22405166e-16 -1.12412187e-01]\n",
      "   [ 3.11325510e-01 -6.93889390e-16  1.77762508e-02  2.77555756e-17]\n",
      "   [-8.67361738e-17 -1.71634191e-01  0.00000000e+00 -2.73507349e-02]]\n",
      "\n",
      "  [[ 5.55111512e-17  2.74227071e-02 -1.31838984e-16  1.27889131e-01]\n",
      "   [ 5.57015134e-02 -4.02455846e-16 -1.34851470e-01  3.74700271e-16]\n",
      "   [-8.67361738e-17 -1.71634191e-01  0.00000000e+00 -2.73507349e-02]\n",
      "   [ 3.44630272e-01  4.09394740e-16 -5.56332145e-02  3.33066907e-16]]]\n",
      "\n",
      "\n",
      " [[[-2.08166817e-17  3.08747396e-01  3.19189120e-16  5.57015134e-02]\n",
      "   [ 1.67890701e-01 -1.42247325e-16  6.41611991e-02 -3.88578059e-16]\n",
      "   [ 2.77555756e-16  1.66874456e-02 -4.37150316e-16 -1.34851470e-01]\n",
      "   [ 2.74227071e-02 -2.22044605e-16 -1.12412187e-01  3.95516953e-16]]\n",
      "\n",
      "  [[ 1.67890701e-01 -1.42247325e-16  6.41611991e-02 -3.88578059e-16]\n",
      "   [-1.45716772e-16  3.20062002e-01  1.66533454e-16 -1.49158014e-02]\n",
      "   [ 6.41611991e-02  1.38777878e-16  1.46981293e-01  9.28077060e-17]\n",
      "   [-4.02455846e-16 -1.49158014e-02  1.35308431e-16  1.37352913e-01]]\n",
      "\n",
      "  [[ 2.77555756e-16  1.66874456e-02 -4.37150316e-16 -1.34851470e-01]\n",
      "   [ 6.41611991e-02  1.38777878e-16  1.46981293e-01  9.28077060e-17]\n",
      "   [-6.93889390e-16  3.22785696e-01 -4.16333634e-16 -1.71907324e-02]\n",
      "   [-1.71634191e-01  1.56125113e-16 -6.66447891e-02  1.52655666e-16]]\n",
      "\n",
      "  [[ 2.74227071e-02 -2.22044605e-16 -1.12412187e-01  3.95516953e-16]\n",
      "   [-4.02455846e-16 -1.49158014e-02  1.35308431e-16  1.37352913e-01]\n",
      "   [-1.71634191e-01  1.56125113e-16 -6.66447891e-02  1.52655666e-16]\n",
      "   [ 4.09394740e-16  3.18109901e-01  2.63677968e-16  5.82108432e-02]]]\n",
      "\n",
      "\n",
      " [[[-5.36818456e-02  3.19189120e-16  3.11325510e-01 -1.17961196e-16]\n",
      "   [ 2.49800181e-16  6.41611991e-02 -6.57460197e-16 -1.71634191e-01]\n",
      "   [ 1.33338433e-01 -4.37150316e-16  1.77762508e-02 -2.77555756e-17]\n",
      "   [-1.31838984e-16 -1.12412187e-01  2.77555756e-17 -2.73507349e-02]]\n",
      "\n",
      "  [[ 2.49800181e-16  6.41611991e-02 -6.57460197e-16 -1.71634191e-01]\n",
      "   [ 1.66874456e-02  1.66533454e-16  3.22785696e-01  1.35308431e-16]\n",
      "   [-4.22405166e-16  1.46981293e-01 -3.88578059e-16 -6.66447891e-02]\n",
      "   [-1.34851470e-01  1.35308431e-16 -1.71907324e-02  1.52655666e-16]]\n",
      "\n",
      "  [[ 1.33338433e-01 -4.37150316e-16  1.77762508e-02 -2.77555756e-17]\n",
      "   [-4.22405166e-16  1.46981293e-01 -3.88578059e-16 -6.66447891e-02]\n",
      "   [ 1.77762508e-02 -4.16333634e-16  3.27784121e-01  6.93889390e-16]\n",
      "   [ 0.00000000e+00 -6.66447891e-02  7.11236625e-16  1.77094821e-01]]\n",
      "\n",
      "  [[-1.31838984e-16 -1.12412187e-01  2.77555756e-17 -2.73507349e-02]\n",
      "   [-1.34851470e-01  1.35308431e-16 -1.71907324e-02  1.52655666e-16]\n",
      "   [ 0.00000000e+00 -6.66447891e-02  7.11236625e-16  1.77094821e-01]\n",
      "   [-5.56332145e-02  2.63677968e-16  3.21482153e-01 -5.65519853e-16]]]\n",
      "\n",
      "\n",
      " [[[ 4.16333634e-17  5.57015134e-02 -1.17961196e-16  3.44630272e-01]\n",
      "   [ 2.74227071e-02 -3.88578059e-16 -1.71634191e-01  4.16333634e-16]\n",
      "   [-1.33573708e-16 -1.34851470e-01 -2.77555756e-17 -5.56332145e-02]\n",
      "   [ 1.27889131e-01  3.95516953e-16 -2.73507349e-02  3.60822483e-16]]\n",
      "\n",
      "  [[ 2.74227071e-02 -3.88578059e-16 -1.71634191e-01  4.16333634e-16]\n",
      "   [-2.35922393e-16 -1.49158014e-02  1.35308431e-16  3.18109901e-01]\n",
      "   [-1.12412187e-01  9.28077060e-17 -6.66447891e-02  2.77555756e-16]\n",
      "   [ 3.74700271e-16  1.37352913e-01  1.52655666e-16  5.82108432e-02]]\n",
      "\n",
      "  [[-1.33573708e-16 -1.34851470e-01 -2.77555756e-17 -5.56332145e-02]\n",
      "   [-1.12412187e-01  9.28077060e-17 -6.66447891e-02  2.77555756e-16]\n",
      "   [ 2.77555756e-17 -1.71907324e-02  6.93889390e-16  3.21482153e-01]\n",
      "   [-2.73507349e-02  1.52655666e-16  1.77094821e-01 -5.55111512e-16]]\n",
      "\n",
      "  [[ 1.27889131e-01  3.95516953e-16 -2.73507349e-02  3.60822483e-16]\n",
      "   [ 3.74700271e-16  1.37352913e-01  1.52655666e-16  5.82108432e-02]\n",
      "   [-2.73507349e-02  1.52655666e-16  1.77094821e-01 -5.55111512e-16]\n",
      "   [ 3.33066907e-16  5.82108432e-02 -5.65519853e-16  3.57144260e-01]]]]\n",
      "\n",
      "At bond length of 2.2 angstrom, molecular hydrogen has:\n",
      "Hartree-Fock energy of -1.4991456250348558 Hartree.\n",
      "MP2 energy of None Hartree.\n",
      "FCI energy of -1.8827126374318448 Hartree.\n",
      "Nuclear repulsion energy between protons is 1.0423187487818182 Hartree.\n",
      "Spatial orbital 0 has energy of -0.2756323621056017 Hartree.\n",
      "Spatial orbital 1 has energy of -0.21799071891422997 Hartree.\n",
      "Spatial orbital 2 has energy of 0.04557952353963565 Hartree.\n",
      "Spatial orbital 3 has energy of 0.1184957248211802 Hartree.\n",
      "here!\n",
      "[[[[ 3.21820791e-01 -2.15105711e-16 -4.94496278e-02  1.31838984e-16]\n",
      "   [-2.35922393e-16  1.71371451e-01 -9.71445147e-17  2.39121481e-02]\n",
      "   [-4.94496278e-02 -1.11022302e-16  1.38828725e-01  2.56739074e-16]\n",
      "   [ 1.66533454e-16  2.39121481e-02  2.46330734e-16  1.31925879e-01]]\n",
      "\n",
      "  [[-2.35922393e-16  1.71371451e-01 -9.71445147e-17  2.39121481e-02]\n",
      "   [ 3.00620519e-01  6.24500451e-16  1.51525596e-02  1.24900090e-16]\n",
      "   [-2.77555756e-17  5.83482521e-02 -9.08995101e-16 -1.20179321e-01]\n",
      "   [ 5.12260097e-02  4.16333634e-17 -1.40353695e-01  1.12236609e-15]]\n",
      "\n",
      "  [[-4.94496278e-02 -1.11022302e-16  1.38828725e-01  2.56739074e-16]\n",
      "   [-2.77555756e-17  5.83482521e-02 -9.08995101e-16 -1.20179321e-01]\n",
      "   [ 3.02770514e-01 -1.14491749e-15  1.64595886e-02 -3.67761377e-16]\n",
      "   [ 4.51028104e-16 -1.74848313e-01 -4.44089210e-16 -2.38820013e-02]]\n",
      "\n",
      "  [[ 1.66533454e-16  2.39121481e-02  2.46330734e-16  1.31925879e-01]\n",
      "   [ 5.12260097e-02  4.16333634e-17 -1.40353695e-01  1.12236609e-15]\n",
      "   [ 4.51028104e-16 -1.74848313e-01 -4.44089210e-16 -2.38820013e-02]\n",
      "   [ 3.29771890e-01  1.65666092e-15 -5.11619162e-02  2.91433544e-16]]]\n",
      "\n",
      "\n",
      " [[[-2.15105711e-16  3.00620519e-01 -6.93889390e-18  5.12260097e-02]\n",
      "   [ 1.71371451e-01  6.26235175e-16  5.83482521e-02  2.77555756e-17]\n",
      "   [-1.11022302e-16  1.51525596e-02 -9.08995101e-16 -1.40353695e-01]\n",
      "   [ 2.39121481e-02  1.66533454e-16 -1.20179321e-01  1.12757026e-15]]\n",
      "\n",
      "  [[ 1.71371451e-01  6.26235175e-16  5.83482521e-02  2.77555756e-17]\n",
      "   [ 6.24500451e-16  3.09732171e-01  1.24900090e-16 -1.37475783e-02]\n",
      "   [ 5.83482521e-02  8.32667268e-17  1.47959452e-01 -4.76181594e-16]\n",
      "   [ 4.16333634e-17 -1.37475783e-02 -4.85722573e-16  1.42427027e-01]]\n",
      "\n",
      "  [[-1.11022302e-16  1.51525596e-02 -9.08995101e-16 -1.40353695e-01]\n",
      "   [ 5.83482521e-02  8.32667268e-17  1.47959452e-01 -4.76181594e-16]\n",
      "   [-1.14491749e-15  3.12228791e-01 -2.22044605e-16 -1.56993110e-02]\n",
      "   [-1.74848313e-01 -6.50521303e-16 -6.02389793e-02  5.55111512e-16]]\n",
      "\n",
      "  [[ 2.39121481e-02  1.66533454e-16 -1.20179321e-01  1.12757026e-15]\n",
      "   [ 4.16333634e-17 -1.37475783e-02 -4.85722573e-16  1.42427027e-01]\n",
      "   [-1.74848313e-01 -6.50521303e-16 -6.02389793e-02  5.55111512e-16]\n",
      "   [ 1.65666092e-15  3.08213280e-01  7.21644966e-16  5.32935441e-02]]]\n",
      "\n",
      "\n",
      " [[[-4.94496278e-02 -6.93889390e-18  3.02770514e-01  4.31946146e-16]\n",
      "   [-9.71445147e-17  5.83482521e-02 -1.14144805e-15 -1.74848313e-01]\n",
      "   [ 1.38828725e-01 -9.08995101e-16  1.64595886e-02 -4.57966998e-16]\n",
      "   [ 2.46330734e-16 -1.20179321e-01 -3.88578059e-16 -2.38820013e-02]]\n",
      "\n",
      "  [[-9.71445147e-17  5.83482521e-02 -1.14144805e-15 -1.74848313e-01]\n",
      "   [ 1.51525596e-02  1.24900090e-16  3.12228791e-01 -6.66133815e-16]\n",
      "   [-9.08995101e-16  1.47959452e-01 -1.94289029e-16 -6.02389793e-02]\n",
      "   [-1.40353695e-01 -4.85722573e-16 -1.56993110e-02  5.41233725e-16]]\n",
      "\n",
      "  [[ 1.38828725e-01 -9.08995101e-16  1.64595886e-02 -4.57966998e-16]\n",
      "   [-9.08995101e-16  1.47959452e-01 -1.94289029e-16 -6.02389793e-02]\n",
      "   [ 1.64595886e-02 -2.22044605e-16  3.16042027e-01  1.11716192e-15]\n",
      "   [-4.44089210e-16 -6.02389793e-02  1.15359111e-15  1.79323427e-01]]\n",
      "\n",
      "  [[ 2.46330734e-16 -1.20179321e-01 -3.88578059e-16 -2.38820013e-02]\n",
      "   [-1.40353695e-01 -4.85722573e-16 -1.56993110e-02  5.41233725e-16]\n",
      "   [-4.44089210e-16 -6.02389793e-02  1.15359111e-15  1.79323427e-01]\n",
      "   [-5.11619162e-02  7.21644966e-16  3.10844307e-01 -1.46931078e-15]]]\n",
      "\n",
      "\n",
      " [[[ 1.31838984e-16  5.12260097e-02  4.31946146e-16  3.29771890e-01]\n",
      "   [ 2.39121481e-02  2.77555756e-17 -1.74848313e-01  1.64798730e-15]\n",
      "   [ 2.56739074e-16 -1.40353695e-01 -4.57966998e-16 -5.11619162e-02]\n",
      "   [ 1.31925879e-01  1.12757026e-15 -2.38820013e-02  3.33066907e-16]]\n",
      "\n",
      "  [[ 2.39121481e-02  2.77555756e-17 -1.74848313e-01  1.64798730e-15]\n",
      "   [ 1.24900090e-16 -1.37475783e-02 -6.66133815e-16  3.08213280e-01]\n",
      "   [-1.20179321e-01 -4.76181594e-16 -6.02389793e-02  7.21644966e-16]\n",
      "   [ 1.12236609e-15  1.42427027e-01  5.41233725e-16  5.32935441e-02]]\n",
      "\n",
      "  [[ 2.56739074e-16 -1.40353695e-01 -4.57966998e-16 -5.11619162e-02]\n",
      "   [-1.20179321e-01 -4.76181594e-16 -6.02389793e-02  7.21644966e-16]\n",
      "   [-3.67761377e-16 -1.56993110e-02  1.11716192e-15  3.10844307e-01]\n",
      "   [-2.38820013e-02  5.55111512e-16  1.79323427e-01 -1.48492330e-15]]\n",
      "\n",
      "  [[ 1.31925879e-01  1.12757026e-15 -2.38820013e-02  3.33066907e-16]\n",
      "   [ 1.12236609e-15  1.42427027e-01  5.41233725e-16  5.32935441e-02]\n",
      "   [-2.38820013e-02  5.55111512e-16  1.79323427e-01 -1.48492330e-15]\n",
      "   [ 2.91433544e-16  5.32935441e-02 -1.46931078e-15  3.39398885e-01]]]]\n",
      "\n",
      "At bond length of 2.4000000000000004 angstrom, molecular hydrogen has:\n",
      "Hartree-Fock energy of -1.436458539989677 Hartree.\n",
      "MP2 energy of None Hartree.\n",
      "FCI energy of -1.8746515824858943 Hartree.\n",
      "Nuclear repulsion energy between protons is 0.9554588530499998 Hartree.\n",
      "Spatial orbital 0 has energy of -0.24751658827745937 Hartree.\n",
      "Spatial orbital 1 has energy of -0.20279603042494304 Hartree.\n",
      "Spatial orbital 2 has energy of 0.032674590647327514 Hartree.\n",
      "Spatial orbital 3 has energy of 0.08593359542097183 Hartree.\n",
      "here!\n",
      "[[[[ 3.10606379e-01  3.46944695e-18 -4.48753557e-02  9.71445147e-17]\n",
      "   [ 3.46944695e-17  1.74840854e-01  6.93889390e-17  1.98865626e-02]\n",
      "   [-4.48753557e-02  9.71445147e-17  1.44054096e-01 -2.08166817e-17]\n",
      "   [ 1.11022302e-16  1.98865626e-02 -2.08166817e-17  1.35524412e-01]]\n",
      "\n",
      "  [[ 3.46944695e-17  1.74840854e-01  6.93889390e-17  1.98865626e-02]\n",
      "   [ 2.94114314e-01  2.60208521e-16  1.28736234e-02 -6.93889390e-18]\n",
      "   [ 8.32667268e-17  5.22494880e-02 -4.50160742e-16 -1.27191954e-01]\n",
      "   [ 4.63831041e-02 -1.24900090e-16 -1.45434211e-01  6.31439345e-16]]\n",
      "\n",
      "  [[-4.48753557e-02  9.71445147e-17  1.44054096e-01 -2.08166817e-17]\n",
      "   [ 8.32667268e-17  5.22494880e-02 -4.50160742e-16 -1.27191954e-01]\n",
      "   [ 2.95860622e-01 -5.93275429e-16  1.41556453e-02 -2.77555756e-17]\n",
      "   [ 0.00000000e+00 -1.77856626e-01 -8.32667268e-17 -1.98630414e-02]]\n",
      "\n",
      "  [[ 1.11022302e-16  1.98865626e-02 -2.08166817e-17  1.35524412e-01]\n",
      "   [ 4.63831041e-02 -1.24900090e-16 -1.45434211e-01  6.31439345e-16]\n",
      "   [ 0.00000000e+00 -1.77856626e-01 -8.32667268e-17 -1.98630414e-02]\n",
      "   [ 3.16929286e-01  8.44810333e-16 -4.63141724e-02  3.33066907e-16]]]\n",
      "\n",
      "\n",
      " [[[ 3.46944695e-18  2.94114314e-01  9.71445147e-17  4.63831041e-02]\n",
      "   [ 1.74840854e-01  2.55004351e-16  5.22494880e-02 -8.32667268e-17]\n",
      "   [ 9.71445147e-17  1.28736234e-02 -4.64905892e-16 -1.45434211e-01]\n",
      "   [ 1.98865626e-02  2.77555756e-17 -1.27191954e-01  6.41847686e-16]]\n",
      "\n",
      "  [[ 1.74840854e-01  2.55004351e-16  5.22494880e-02 -8.32667268e-17]\n",
      "   [ 2.60208521e-16  3.00927954e-01  8.32667268e-17 -1.17225893e-02]\n",
      "   [ 5.22494880e-02  8.32667268e-17  1.48638561e-01 -1.49186219e-16]\n",
      "   [-1.24900090e-16 -1.17225893e-02 -1.56125113e-16  1.47106142e-01]]\n",
      "\n",
      "  [[ 9.71445147e-17  1.28736234e-02 -4.64905892e-16 -1.45434211e-01]\n",
      "   [ 5.22494880e-02  8.32667268e-17  1.48638561e-01 -1.49186219e-16]\n",
      "   [-5.93275429e-16  3.03037969e-01 -2.63677968e-16 -1.33366646e-02]\n",
      "   [-1.77856626e-01 -2.35922393e-16 -5.36090259e-02  9.71445147e-17]]\n",
      "\n",
      "  [[ 1.98865626e-02  2.77555756e-17 -1.27191954e-01  6.41847686e-16]\n",
      "   [-1.24900090e-16 -1.17225893e-02 -1.56125113e-16  1.47106142e-01]\n",
      "   [-1.77856626e-01 -2.35922393e-16 -5.36090259e-02  9.71445147e-17]\n",
      "   [ 8.44810333e-16  3.00116922e-01  2.08166817e-16  4.80385293e-02]]]\n",
      "\n",
      "\n",
      " [[[-4.48753557e-02  9.71445147e-17  2.95860622e-01  1.04083409e-17]\n",
      "   [ 6.93889390e-17  5.22494880e-02 -5.92408067e-16 -1.77856626e-01]\n",
      "   [ 1.44054096e-01 -4.64905892e-16  1.41556453e-02 -8.32667268e-17]\n",
      "   [-2.08166817e-17 -1.27191954e-01  2.77555756e-17 -1.98630414e-02]]\n",
      "\n",
      "  [[ 6.93889390e-17  5.22494880e-02 -5.92408067e-16 -1.77856626e-01]\n",
      "   [ 1.28736234e-02  8.32667268e-17  3.03037969e-01 -2.35922393e-16]\n",
      "   [-4.50160742e-16  1.48638561e-01 -3.05311332e-16 -5.36090259e-02]\n",
      "   [-1.45434211e-01 -1.56125113e-16 -1.33366646e-02  9.71445147e-17]]\n",
      "\n",
      "  [[ 1.44054096e-01 -4.64905892e-16  1.41556453e-02 -8.32667268e-17]\n",
      "   [-4.50160742e-16  1.48638561e-01 -3.05311332e-16 -5.36090259e-02]\n",
      "   [ 1.41556453e-02 -2.63677968e-16  3.05872857e-01  6.41847686e-16]\n",
      "   [-8.32667268e-17 -5.36090259e-02  6.40112963e-16  1.81425634e-01]]\n",
      "\n",
      "  [[-2.08166817e-17 -1.27191954e-01  2.77555756e-17 -1.98630414e-02]\n",
      "   [-1.45434211e-01 -1.56125113e-16 -1.33366646e-02  9.71445147e-17]\n",
      "   [-8.32667268e-17 -5.36090259e-02  6.40112963e-16  1.81425634e-01]\n",
      "   [-4.63141724e-02  2.08166817e-16  3.02138901e-01 -8.39606162e-16]]]\n",
      "\n",
      "\n",
      " [[[ 9.71445147e-17  4.63831041e-02  1.04083409e-17  3.16929286e-01]\n",
      "   [ 1.98865626e-02 -8.32667268e-17 -1.77856626e-01  8.18789481e-16]\n",
      "   [-2.08166817e-17 -1.45434211e-01 -8.32667268e-17 -4.63141724e-02]\n",
      "   [ 1.35524412e-01  6.41847686e-16 -1.98630414e-02  3.05311332e-16]]\n",
      "\n",
      "  [[ 1.98865626e-02 -8.32667268e-17 -1.77856626e-01  8.18789481e-16]\n",
      "   [-6.93889390e-18 -1.17225893e-02 -2.35922393e-16  3.00116922e-01]\n",
      "   [-1.27191954e-01 -1.49186219e-16 -5.36090259e-02  2.22044605e-16]\n",
      "   [ 6.31439345e-16  1.47106142e-01  9.71445147e-17  4.80385293e-02]]\n",
      "\n",
      "  [[-2.08166817e-17 -1.45434211e-01 -8.32667268e-17 -4.63141724e-02]\n",
      "   [-1.27191954e-01 -1.49186219e-16 -5.36090259e-02  2.22044605e-16]\n",
      "   [-2.77555756e-17 -1.33366646e-02  6.41847686e-16  3.02138901e-01]\n",
      "   [-1.98630414e-02  9.71445147e-17  1.81425634e-01 -8.04911693e-16]]\n",
      "\n",
      "  [[ 1.35524412e-01  6.41847686e-16 -1.98630414e-02  3.05311332e-16]\n",
      "   [ 6.31439345e-16  1.47106142e-01  9.71445147e-17  4.80385293e-02]\n",
      "   [-1.98630414e-02  9.71445147e-17  1.81425634e-01 -8.04911693e-16]\n",
      "   [ 3.33066907e-16  4.80385293e-02 -8.39606162e-16  3.24198598e-01]]]]\n",
      "\n",
      "At bond length of 2.6 angstrom, molecular hydrogen has:\n",
      "Hartree-Fock energy of -1.385824114811518 Hartree.\n",
      "MP2 energy of None Hartree.\n",
      "FCI energy of -1.8704727364209397 Hartree.\n",
      "Nuclear repulsion energy between protons is 0.8819620182 Hartree.\n",
      "Spatial orbital 0 has energy of -0.22443454829864518 Hartree.\n",
      "Spatial orbital 1 has energy of -0.19030348550763448 Hartree.\n",
      "Spatial orbital 2 has energy of 0.022558094098888752 Hartree.\n",
      "Spatial orbital 3 has energy of 0.06133789382871671 Hartree.\n",
      "here!\n",
      "[[[[ 3.00964570e-01 -9.89659743e-16 -4.00209341e-02  3.46944695e-16]\n",
      "   [-9.81853487e-16  1.78065892e-01 -3.46944695e-16  1.54777111e-02]\n",
      "   [-4.00209341e-02 -3.33066907e-16  1.48840881e-01  7.27716498e-16]\n",
      "   [ 3.33066907e-16  1.54777111e-02  7.56339436e-16  1.38786299e-01]]\n",
      "\n",
      "  [[-9.81853487e-16  1.78065892e-01 -3.46944695e-16  1.54777111e-02]\n",
      "   [ 2.88715582e-01  1.17614252e-15  9.99544730e-03  3.46944695e-16]\n",
      "   [-2.77555756e-16  4.59593026e-02 -2.06432094e-15 -1.33389765e-01]\n",
      "   [ 4.12531232e-02  1.38777878e-16 -1.49998666e-01  2.21524188e-15]]\n",
      "\n",
      "  [[-4.00209341e-02 -3.33066907e-16  1.48840881e-01  7.27716498e-16]\n",
      "   [-2.77555756e-16  4.59593026e-02 -2.06432094e-15 -1.33389765e-01]\n",
      "   [ 2.90089625e-01 -2.59514632e-15  1.11206434e-02 -2.35922393e-16]\n",
      "   [ 1.14491749e-15 -1.80536923e-01 -4.02455846e-16 -1.54464808e-02]]\n",
      "\n",
      "  [[ 3.33066907e-16  1.54777111e-02  7.56339436e-16  1.38786299e-01]\n",
      "   [ 4.12531232e-02  1.38777878e-16 -1.49998666e-01  2.21524188e-15]\n",
      "   [ 1.14491749e-15 -1.80536923e-01 -4.02455846e-16 -1.54464808e-02]\n",
      "   [ 3.05822345e-01  2.93515212e-15 -4.11787407e-02  5.82867088e-16]]]\n",
      "\n",
      "\n",
      " [[[-9.89659743e-16  2.88715582e-01 -2.77555756e-16  4.12531232e-02]\n",
      "   [ 1.78065892e-01  1.17093835e-15  4.59593026e-02  1.24900090e-16]\n",
      "   [-3.33066907e-16  9.99544730e-03 -2.05044315e-15 -1.49998666e-01]\n",
      "   [ 1.54777111e-02  3.33066907e-16 -1.33389765e-01  2.21697660e-15]]\n",
      "\n",
      "  [[ 1.78065892e-01  1.17093835e-15  4.59593026e-02  1.24900090e-16]\n",
      "   [ 1.17614252e-15  2.93364034e-01  6.93889390e-17 -9.04436131e-03]\n",
      "   [ 4.59593026e-02  2.77555756e-17  1.49196879e-01 -9.80986126e-16]\n",
      "   [ 1.38777878e-16 -9.04436131e-03 -9.71445147e-16  1.51305461e-01]]\n",
      "\n",
      "  [[-3.33066907e-16  9.99544730e-03 -2.05044315e-15 -1.49998666e-01]\n",
      "   [ 4.59593026e-02  2.77555756e-17  1.49196879e-01 -9.80986126e-16]\n",
      "   [-2.59514632e-15  2.95034858e-01 -6.52256027e-16 -1.03316487e-02]\n",
      "   [-1.80536923e-01 -1.28282801e-15 -4.68834794e-02  6.38378239e-16]]\n",
      "\n",
      "  [[ 1.54777111e-02  3.33066907e-16 -1.33389765e-01  2.21697660e-15]\n",
      "   [ 1.38777878e-16 -9.04436131e-03 -9.71445147e-16  1.51305461e-01]\n",
      "   [-1.80536923e-01 -1.28282801e-15 -4.68834794e-02  6.38378239e-16]\n",
      "   [ 2.93515212e-15  2.93326068e-01  8.60422844e-16  4.25364062e-02]]]\n",
      "\n",
      "\n",
      " [[[-4.00209341e-02 -2.77555756e-16  2.90089625e-01  1.13277443e-15]\n",
      "   [-3.46944695e-16  4.59593026e-02 -2.59861577e-15 -1.80536923e-01]\n",
      "   [ 1.48840881e-01 -2.05044315e-15  1.11206434e-02 -3.88578059e-16]\n",
      "   [ 7.56339436e-16 -1.33389765e-01 -2.49800181e-16 -1.54464808e-02]]\n",
      "\n",
      "  [[-3.46944695e-16  4.59593026e-02 -2.59861577e-15 -1.80536923e-01]\n",
      "   [ 9.99544730e-03  6.93889390e-17  2.95034858e-01 -1.30798150e-15]\n",
      "   [-2.06432094e-15  1.49196879e-01 -6.66133815e-16 -4.68834794e-02]\n",
      "   [-1.49998666e-01 -9.71445147e-16 -1.03316487e-02  6.52256027e-16]]\n",
      "\n",
      "  [[ 1.48840881e-01 -2.05044315e-15  1.11206434e-02 -3.88578059e-16]\n",
      "   [-2.06432094e-15  1.49196879e-01 -6.66133815e-16 -4.68834794e-02]\n",
      "   [ 1.11206434e-02 -6.52256027e-16  2.97084767e-01  2.51187959e-15]\n",
      "   [-4.02455846e-16 -4.68834794e-02  2.51534904e-15  1.83299645e-01]]\n",
      "\n",
      "  [[ 7.56339436e-16 -1.33389765e-01 -2.49800181e-16 -1.54464808e-02]\n",
      "   [-1.49998666e-01 -9.71445147e-16 -1.03316487e-02  6.52256027e-16]\n",
      "   [-4.02455846e-16 -4.68834794e-02  2.51534904e-15  1.83299645e-01]\n",
      "   [-4.11787407e-02  8.60422844e-16  2.94849077e-01 -2.82586454e-15]]]\n",
      "\n",
      "\n",
      " [[[ 3.46944695e-16  4.12531232e-02  1.13277443e-15  3.05822345e-01]\n",
      "   [ 1.54777111e-02  1.24900090e-16 -1.80536923e-01  2.96637714e-15]\n",
      "   [ 7.27716498e-16 -1.49998666e-01 -3.88578059e-16 -4.11787407e-02]\n",
      "   [ 1.38786299e-01  2.21697660e-15 -1.54464808e-02  5.82867088e-16]]\n",
      "\n",
      "  [[ 1.54777111e-02  1.24900090e-16 -1.80536923e-01  2.96637714e-15]\n",
      "   [ 3.46944695e-16 -9.04436131e-03 -1.30798150e-15  2.93326068e-01]\n",
      "   [-1.33389765e-01 -9.80986126e-16 -4.68834794e-02  8.60422844e-16]\n",
      "   [ 2.21524188e-15  1.51305461e-01  6.52256027e-16  4.25364062e-02]]\n",
      "\n",
      "  [[ 7.27716498e-16 -1.49998666e-01 -3.88578059e-16 -4.11787407e-02]\n",
      "   [-1.33389765e-01 -9.80986126e-16 -4.68834794e-02  8.60422844e-16]\n",
      "   [-2.35922393e-16 -1.03316487e-02  2.51187959e-15  2.94849077e-01]\n",
      "   [-1.54464808e-02  6.38378239e-16  1.83299645e-01 -2.83800761e-15]]\n",
      "\n",
      "  [[ 1.38786299e-01  2.21697660e-15 -1.54464808e-02  5.82867088e-16]\n",
      "   [ 2.21524188e-15  1.51305461e-01  6.52256027e-16  4.25364062e-02]\n",
      "   [-1.54464808e-02  6.38378239e-16  1.83299645e-01 -2.83800761e-15]\n",
      "   [ 5.82867088e-16  4.25364062e-02 -2.82586454e-15  3.11187661e-01]]]]\n",
      "\n",
      "At bond length of 2.8000000000000003 angstrom, molecular hydrogen has:\n",
      "Hartree-Fock energy of -1.3453650770395258 Hartree.\n",
      "MP2 energy of None Hartree.\n",
      "FCI energy of -1.8683497076850244 Hartree.\n",
      "Nuclear repulsion energy between protons is 0.8189647311857142 Hartree.\n",
      "Spatial orbital 0 has energy of -0.2055838556286646 Hartree.\n",
      "Spatial orbital 1 has energy of -0.18005145852228427 Hartree.\n",
      "Spatial orbital 2 has energy of 0.014483381759911419 Hartree.\n",
      "Spatial orbital 3 has energy of 0.04248769967798774 Hartree.\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "No artists with labels found to put in legend.  Note that artists whose label start with an underscore are ignored when legend() is called with no argument.\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "here!\n",
      "[[[[ 2.92664702e-01 -5.72458747e-16 -3.50535690e-02 -2.77555756e-16]\n",
      "   [-5.62050406e-16  1.80861472e-01  2.77555756e-16  1.09233348e-02]\n",
      "   [-3.50535690e-02  2.91433544e-16  1.53060079e-01  2.91433544e-16]\n",
      "   [-3.05311332e-16  1.09233348e-02  3.15719673e-16  1.41815454e-01]]\n",
      "\n",
      "  [[-5.62050406e-16  1.80861472e-01  2.77555756e-16  1.09233348e-02]\n",
      "   [ 2.84018104e-01  5.37764278e-16  6.75585979e-03 -2.91433544e-16]\n",
      "   [ 3.05311332e-16  3.96842195e-02 -1.42854478e-15 -1.38735312e-01]\n",
      "   [ 3.60219220e-02 -4.57966998e-16 -1.53975331e-01  1.46497398e-15]]\n",
      "\n",
      "  [[-3.50535690e-02  2.91433544e-16  1.53060079e-01  2.91433544e-16]\n",
      "   [ 3.05311332e-16  3.96842195e-02 -1.42854478e-15 -1.38735312e-01]\n",
      "   [ 2.85062943e-01 -1.86656246e-15  7.67026577e-03  1.94289029e-16]\n",
      "   [ 3.98986399e-16 -1.82788378e-01  1.66533454e-16 -1.08844764e-02]]\n",
      "\n",
      "  [[-3.05311332e-16  1.09233348e-02  3.15719673e-16  1.41815454e-01]\n",
      "   [ 3.60219220e-02 -4.57966998e-16 -1.53975331e-01  1.46497398e-15]\n",
      "   [ 3.98986399e-16 -1.82788378e-01  1.66533454e-16 -1.08844764e-02]\n",
      "   [ 2.96269610e-01  1.79804088e-15 -3.59479926e-02  5.55111512e-16]]]\n",
      "\n",
      "\n",
      " [[[-5.72458747e-16  2.84018104e-01  2.77555756e-16  3.60219220e-02]\n",
      "   [ 1.80861472e-01  4.94829872e-16  3.96842195e-02 -4.30211422e-16]\n",
      "   [ 2.91433544e-16  6.75585979e-03 -1.41553436e-15 -1.53975331e-01]\n",
      "   [ 1.09233348e-02 -2.77555756e-16 -1.38735312e-01  1.44675938e-15]]\n",
      "\n",
      "  [[ 1.80861472e-01  4.94829872e-16  3.96842195e-02 -4.30211422e-16]\n",
      "   [ 5.37764278e-16  2.86840950e-01  2.77555756e-16 -5.98143624e-03]\n",
      "   [ 3.96842195e-02  2.77555756e-16  1.49817995e-01 -3.65159292e-16]\n",
      "   [-4.57966998e-16 -5.98143624e-03 -3.67761377e-16  1.54963666e-01]]\n",
      "\n",
      "  [[ 2.91433544e-16  6.75585979e-03 -1.41553436e-15 -1.53975331e-01]\n",
      "   [ 3.96842195e-02  2.77555756e-16  1.49817995e-01 -3.65159292e-16]\n",
      "   [-1.86656246e-15  2.88094038e-01 -9.02056208e-16 -6.97102832e-03]\n",
      "   [-1.82788378e-01 -5.78530279e-16 -4.02785564e-02 -1.38777878e-17]]\n",
      "\n",
      "  [[ 1.09233348e-02 -2.77555756e-16 -1.38735312e-01  1.44675938e-15]\n",
      "   [-4.57966998e-16 -5.98143624e-03 -3.67761377e-16  1.54963666e-01]\n",
      "   [-1.82788378e-01 -5.78530279e-16 -4.02785564e-02 -1.38777878e-17]\n",
      "   [ 1.79804088e-15  2.87452758e-01  1.24900090e-16  3.69850421e-02]]]\n",
      "\n",
      "\n",
      " [[[-3.50535690e-02  2.77555756e-16  2.85062943e-01  4.06792655e-16]\n",
      "   [ 2.77555756e-16  3.96842195e-02 -1.84921523e-15 -1.82788378e-01]\n",
      "   [ 1.53060079e-01 -1.41553436e-15  7.67026577e-03  1.94289029e-16]\n",
      "   [ 3.15719673e-16 -1.38735312e-01  2.22044605e-16 -1.08844764e-02]]\n",
      "\n",
      "  [[ 2.77555756e-16  3.96842195e-02 -1.84921523e-15 -1.82788378e-01]\n",
      "   [ 6.75585979e-03  2.77555756e-16  2.88094038e-01 -5.89805982e-16]\n",
      "   [-1.42854478e-15  1.49817995e-01 -8.32667268e-16 -4.02785564e-02]\n",
      "   [-1.53975331e-01 -3.67761377e-16 -6.97102832e-03  0.00000000e+00]]\n",
      "\n",
      "  [[ 1.53060079e-01 -1.41553436e-15  7.67026577e-03  1.94289029e-16]\n",
      "   [-1.42854478e-15  1.49817995e-01 -8.32667268e-16 -4.02785564e-02]\n",
      "   [ 7.67026577e-03 -9.02056208e-16  2.89535461e-01  1.82839854e-15]\n",
      "   [ 1.66533454e-16 -4.02785564e-02  1.85268467e-15  1.84861557e-01]]\n",
      "\n",
      "  [[ 3.15719673e-16 -1.38735312e-01  2.22044605e-16 -1.08844764e-02]\n",
      "   [-1.53975331e-01 -3.67761377e-16 -6.97102832e-03  0.00000000e+00]\n",
      "   [ 1.66533454e-16 -4.02785564e-02  1.85268467e-15  1.84861557e-01]\n",
      "   [-3.59479926e-02  1.24900090e-16  2.88573466e-01 -1.99666672e-15]]]\n",
      "\n",
      "\n",
      " [[[-2.77555756e-16  3.60219220e-02  4.06792655e-16  2.96269610e-01]\n",
      "   [ 1.09233348e-02 -4.30211422e-16 -1.82788378e-01  1.81452076e-15]\n",
      "   [ 2.91433544e-16 -1.53975331e-01  1.94289029e-16 -3.59479926e-02]\n",
      "   [ 1.41815454e-01  1.44675938e-15 -1.08844764e-02  5.55111512e-16]]\n",
      "\n",
      "  [[ 1.09233348e-02 -4.30211422e-16 -1.82788378e-01  1.81452076e-15]\n",
      "   [-2.91433544e-16 -5.98143624e-03 -5.89805982e-16  2.87452758e-01]\n",
      "   [-1.38735312e-01 -3.65159292e-16 -4.02785564e-02  1.38777878e-16]\n",
      "   [ 1.46497398e-15  1.54963666e-01  0.00000000e+00  3.69850421e-02]]\n",
      "\n",
      "  [[ 2.91433544e-16 -1.53975331e-01  1.94289029e-16 -3.59479926e-02]\n",
      "   [-1.38735312e-01 -3.65159292e-16 -4.02785564e-02  1.38777878e-16]\n",
      "   [ 1.94289029e-16 -6.97102832e-03  1.82839854e-15  2.88573466e-01]\n",
      "   [-1.08844764e-02 -1.38777878e-17  1.84861557e-01 -1.98799310e-15]]\n",
      "\n",
      "  [[ 1.41815454e-01  1.44675938e-15 -1.08844764e-02  5.55111512e-16]\n",
      "   [ 1.46497398e-15  1.54963666e-01  0.00000000e+00  3.69850421e-02]\n",
      "   [-1.08844764e-02 -1.38777878e-17  1.84861557e-01 -1.98799310e-15]\n",
      "   [ 5.55111512e-16  3.69850421e-02 -1.99666672e-15  3.00132583e-01]]]]\n",
      "\n",
      "At bond length of 3.0 angstrom, molecular hydrogen has:\n",
      "Hartree-Fock energy of -1.313311786220417 Hartree.\n",
      "MP2 energy of None Hartree.\n",
      "FCI energy of -1.8672913724013742 Hartree.\n",
      "Nuclear repulsion energy between protons is 0.76436708244 Hartree.\n",
      "Spatial orbital 0 has energy of -0.19029165726787883 Hartree.\n",
      "Spatial orbital 1 has energy of -0.17162018547969207 Hartree.\n",
      "Spatial orbital 2 has energy of 0.007901555439895359 Hartree.\n",
      "Spatial orbital 3 has energy of 0.027863705678874074 Hartree.\n"
     ]
    },
    {
     "data": {
      "image/png": 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",
      "text/plain": [
       "<Figure size 432x288 with 1 Axes>"
      ]
     },
     "metadata": {
      "needs_background": "light"
     },
     "output_type": "display_data"
    }
   ],
   "source": [
    "#Energy Plot Example\n",
    "basis = 'sto-3g'\n",
    "multiplicity = 1\n",
    "bond_length_interval = 0.2\n",
    "n_points = 15\n",
    "\n",
    "# Set calculation parameters.\n",
    "run_scf = 1 #Hartree-Fock\n",
    "run_mp2 = 0 #2nd order Moller-Plesset (special case of R-S PT)\n",
    "run_cisd = 0 # Configuration interaction with single and double excitations\n",
    "run_ccsd = 0 #Coupled Cluster\n",
    "run_fci = 1 #Full configuration interaction\n",
    "delete_input = True\n",
    "delete_output = True\n",
    "\n",
    "# Generate molecule at different bond lengths.\n",
    "hf_energies = []\n",
    "fci_energies = []\n",
    "bond_lengths = []\n",
    "for point in range(1, n_points + 1):\n",
    "    bond_length = bond_length_interval * float(point)\n",
    "    bond_lengths += [bond_length]\n",
    "    geometry = [('H', (0., 0., 0.)), ('H', (0., 0., bond_length)), ('H', (0., 0., 2*bond_length)), ('H', (0., 0., 3*bond_length))]\n",
    "    molecule = MolecularData(\n",
    "        geometry, basis, multiplicity,\n",
    "        description=str(round(bond_length, 2)))\n",
    "    \n",
    "    # Run Psi4.\n",
    "    molecule = run_pyscf(molecule,\n",
    "                        run_scf=run_scf,\n",
    "                        run_mp2=run_mp2,\n",
    "                        run_cisd=run_cisd,\n",
    "                        run_ccsd=run_ccsd,\n",
    "                        run_fci=run_fci)\n",
    "    print(\"here!\")\n",
    "    print(molecule.two_body_integrals)\n",
    "    # Print out some results of calculation.\n",
    "    print('\\nAt bond length of {} angstrom, molecular hydrogen has:'.format(\n",
    "        bond_length))\n",
    "    print('Hartree-Fock energy of {} Hartree.'.format(molecule.hf_energy))\n",
    "    print('MP2 energy of {} Hartree.'.format(molecule.mp2_energy))\n",
    "    print('FCI energy of {} Hartree.'.format(molecule.fci_energy))\n",
    "    print('Nuclear repulsion energy between protons is {} Hartree.'.format(\n",
    "        molecule.nuclear_repulsion))\n",
    "    for orbital in range(molecule.n_orbitals):\n",
    "        print('Spatial orbital {} has energy of {} Hartree.'.format(\n",
    "            orbital, molecule.orbital_energies[orbital]))\n",
    "    hf_energies += [molecule.hf_energy]\n",
    "    fci_energies += [molecule.fci_energy]\n",
    "\n",
    "# Plot.\n",
    "import matplotlib.pyplot as plt\n",
    "%matplotlib inline\n",
    "\n",
    "plt.figure(0)\n",
    "plt.plot(bond_lengths, fci_energies, 'x-')\n",
    "plt.plot(bond_lengths, hf_energies, 'o-')\n",
    "plt.ylabel('Energy in Hartree')\n",
    "plt.xlabel('Bond length in angstrom')\n",
    "plt.legend()\n",
    "plt.show()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "[('C', (0, 0, 0)), ('H', (0.5541, 0.7996, 0.4965)), ('H', (0.6833, -0.8134, -0.2536)), ('H', (-0.7782, -0.3735, 0.6692)), ('H', (-0.4593, 0.3874, -0.9121))]\n",
      "Hartree-Fock energy for H4-C1_sto-3g_singlet_testing_methane (10 electrons) is -39.72658171185192.\n",
      "MP2 energy for H4-C1_sto-3g_singlet_testing_methane (10 electrons) is -39.78337408827044.\n",
      "CISD energy for H4-C1_sto-3g_singlet_testing_methane (10 electrons) is -39.80354728365674.\n",
      "CCSD energy for H4-C1_sto-3g_singlet_testing_methane (10 electrons) is -39.80602194253342.\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "/Users/matt/opt/anaconda3/envs/compsim/lib/python3.7/site-packages/pyscf/scf/chkfile.py:31: H5pyDeprecationWarning: The default file mode will change to 'r' (read-only) in h5py 3.0. To suppress this warning, pass the mode you need to h5py.File(), or set the global default h5.get_config().default_file_mode, or set the environment variable H5PY_DEFAULT_READONLY=1. Available modes are: 'r', 'r+', 'w', 'w-'/'x', 'a'. See the docs for details.\n",
      "  with h5py.File(chkfile) as fh5:\n",
      "/Users/matt/opt/anaconda3/envs/compsim/lib/python3.7/site-packages/pyscf/lib/misc.py:874: H5pyDeprecationWarning: The default file mode will change to 'r' (read-only) in h5py 3.0. To suppress this warning, pass the mode you need to h5py.File(), or set the global default h5.get_config().default_file_mode, or set the environment variable H5PY_DEFAULT_READONLY=1. Available modes are: 'r', 'r+', 'w', 'w-'/'x', 'a'. See the docs for details.\n",
      "  h5py.File.__init__(self, filename, *args, **kwargs)\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "FCI energy for H4-C1_sto-3g_singlet_testing_methane (10 electrons) is -39.80625924915008.\n"
     ]
    }
   ],
   "source": [
    "#METHANE\n",
    "methane_geometry = [('C', (0, 0, 0)), ('H', (0.5541, 0.7996, 0.4965)), ('H', (0.6833, -0.8134, -0.2536)), ('H', (-0.7782, -0.3735, 0.6692)), ('H', (-0.4593, 0.3874, -0.9121))]\n",
    "print(methane_geometry)\n",
    "\n",
    "basis = 'sto-3g'\n",
    "multiplicity = 1 #2ns+1\n",
    "\n",
    "# Set calculation parameters (to populate the molecular data class)\n",
    "run_scf = True #Hartree-Fock\n",
    "run_mp2 = True #2nd order Moller-Plesset (special case of R-S PT)\n",
    "run_cisd = True # Configuration interaction with single and double excitations\n",
    "run_ccsd = True #Coupled Cluster\n",
    "run_fci = True #Full configuration interaction\n",
    "verbose = True\n",
    "tolerate_error = False\n",
    "\n",
    "#delete_input = True\n",
    "#delete_output = True\n",
    "\n",
    "# Generate and populate instance of MolecularData.\n",
    "methane_molecule = MolecularData(methane_geometry, basis, multiplicity, description=\"testing_methane\", filename=\"methane\")\n",
    "if os.path.exists(methane_molecule.filename + '.hdf5'):\n",
    "    methane_molecule.load()\n",
    "else:\n",
    "    methane_molecule = run_pyscf(methane_molecule, run_scf=run_scf, run_mp2=run_mp2, run_cisd=run_cisd, run_ccsd=run_ccsd, run_fci=run_fci, verbose=verbose)\n",
    "    two_body_integrals = methane_molecule.two_body_integrals\n",
    "    methane_molecule.save()\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "(828, 1024, 1024)\n",
      "[[[-35.14437815+0.j   0.        +0.j   0.        +0.j ...\n",
      "     0.        +0.j   0.        +0.j   0.        +0.j]\n",
      "  [  0.        +0.j -35.14437815+0.j   0.        +0.j ...\n",
      "     0.        +0.j   0.        +0.j   0.        +0.j]\n",
      "  [  0.        +0.j   0.        +0.j -35.14437815+0.j ...\n",
      "     0.        +0.j   0.        +0.j   0.        +0.j]\n",
      "  ...\n",
      "  [  0.        +0.j   0.        +0.j   0.        +0.j ...\n",
      "   -35.14437815+0.j   0.        +0.j   0.        +0.j]\n",
      "  [  0.        +0.j   0.        +0.j   0.        +0.j ...\n",
      "     0.        +0.j -35.14437815+0.j   0.        +0.j]\n",
      "  [  0.        +0.j   0.        +0.j   0.        +0.j ...\n",
      "     0.        +0.j   0.        +0.j -35.14437815+0.j]]\n",
      "\n",
      " [[  0.99146998+0.j   0.        +0.j   0.        +0.j ...\n",
      "     0.        +0.j   0.        +0.j   0.        +0.j]\n",
      "  [  0.        +0.j   0.99146998+0.j   0.        +0.j ...\n",
      "     0.        +0.j   0.        +0.j   0.        +0.j]\n",
      "  [  0.        +0.j   0.        +0.j   0.99146998+0.j ...\n",
      "     0.        +0.j   0.        +0.j   0.        +0.j]\n",
      "  ...\n",
      "  [  0.        +0.j   0.        +0.j   0.        +0.j ...\n",
      "    -0.99146998+0.j   0.        +0.j   0.        +0.j]\n",
      "  [  0.        +0.j   0.        +0.j   0.        +0.j ...\n",
      "     0.        +0.j  -0.99146998+0.j   0.        +0.j]\n",
      "  [  0.        +0.j   0.        +0.j   0.        +0.j ...\n",
      "     0.        +0.j   0.        +0.j  -0.99146998+0.j]]\n",
      "\n",
      " [[  0.        +0.j   0.        +0.j   0.        +0.j ...\n",
      "     0.        +0.j   0.        +0.j   0.        +0.j]\n",
      "  [  0.        +0.j   0.        +0.j   0.        +0.j ...\n",
      "     0.        +0.j   0.        +0.j   0.        +0.j]\n",
      "  [  0.        +0.j   0.        +0.j   0.        +0.j ...\n",
      "     0.        +0.j   0.        +0.j   0.        +0.j]\n",
      "  ...\n",
      "  [  0.        +0.j   0.        +0.j   0.        +0.j ...\n",
      "     0.        +0.j   0.        +0.j   0.        +0.j]\n",
      "  [  0.        +0.j   0.        +0.j   0.        +0.j ...\n",
      "     0.        +0.j   0.        +0.j   0.        +0.j]\n",
      "  [  0.        +0.j   0.        +0.j   0.        +0.j ...\n",
      "     0.        +0.j   0.        +0.j   0.        +0.j]]\n",
      "\n",
      " ...\n",
      "\n",
      " [[  0.14047058+0.j   0.        +0.j   0.        +0.j ...\n",
      "     0.        +0.j   0.        +0.j   0.        +0.j]\n",
      "  [  0.        +0.j  -0.14047058+0.j   0.        +0.j ...\n",
      "     0.        +0.j   0.        +0.j   0.        +0.j]\n",
      "  [  0.        +0.j   0.        +0.j  -0.14047058+0.j ...\n",
      "     0.        +0.j   0.        +0.j   0.        +0.j]\n",
      "  ...\n",
      "  [  0.        +0.j   0.        +0.j   0.        +0.j ...\n",
      "    -0.14047058+0.j   0.        +0.j   0.        +0.j]\n",
      "  [  0.        +0.j   0.        +0.j   0.        +0.j ...\n",
      "     0.        +0.j  -0.14047058+0.j   0.        +0.j]\n",
      "  [  0.        +0.j   0.        +0.j   0.        +0.j ...\n",
      "     0.        +0.j   0.        +0.j   0.14047058+0.j]]\n",
      "\n",
      " [[  0.        +0.j   0.        +0.j   0.        +0.j ...\n",
      "     0.        +0.j   0.        +0.j   0.        +0.j]\n",
      "  [  0.        +0.j   0.        +0.j   0.        +0.j ...\n",
      "     0.        +0.j   0.        +0.j   0.        +0.j]\n",
      "  [  0.        +0.j   0.        +0.j   0.        +0.j ...\n",
      "     0.        +0.j   0.        +0.j   0.        +0.j]\n",
      "  ...\n",
      "  [  0.        +0.j   0.        +0.j   0.        +0.j ...\n",
      "     0.        +0.j   0.        +0.j   0.        +0.j]\n",
      "  [  0.        +0.j   0.        +0.j   0.        +0.j ...\n",
      "     0.        +0.j   0.        +0.j   0.        +0.j]\n",
      "  [  0.        +0.j   0.        +0.j   0.        +0.j ...\n",
      "     0.        +0.j   0.        +0.j   0.        +0.j]]\n",
      "\n",
      " [[  0.        +0.j   0.        +0.j   0.        +0.j ...\n",
      "     0.        +0.j   0.        +0.j   0.        +0.j]\n",
      "  [  0.        +0.j   0.        +0.j   0.        +0.j ...\n",
      "     0.        +0.j   0.        +0.j   0.        +0.j]\n",
      "  [  0.        +0.j   0.        +0.j   0.        +0.j ...\n",
      "     0.        +0.j   0.        +0.j   0.        +0.j]\n",
      "  ...\n",
      "  [  0.        +0.j   0.        +0.j   0.        +0.j ...\n",
      "     0.        +0.j   0.        +0.j   0.        +0.j]\n",
      "  [  0.        +0.j   0.        +0.j   0.        +0.j ...\n",
      "     0.        +0.j   0.        +0.j   0.        +0.j]\n",
      "  [  0.        +0.j   0.        +0.j   0.        +0.j ...\n",
      "     0.        +0.j   0.        +0.j   0.        +0.j]]]\n"
     ]
    }
   ],
   "source": [
    "# Set Hamiltonian parameters.\n",
    "active_space_start = 1\n",
    "active_space_stop = 6\n",
    "# Get the Hamiltonian in an active space.\n",
    "methane_molecular_hamiltonian = methane_molecule.get_molecular_hamiltonian(occupied_indices=range(active_space_start),\n",
    "    active_indices=range(active_space_start, active_space_stop))\n",
    "\n",
    "# Map operator to fermions and qubits.\n",
    "methane_fermion_hamiltonian = get_fermion_operator(methane_molecular_hamiltonian)\n",
    "methane_qubit_hamiltonian = jordan_wigner(methane_fermion_hamiltonian)\n",
    "methane_hamiltonian_list = openfermion_matrix_list(methane_qubit_hamiltonian)\n",
    "print(methane_hamiltonian_list.shape)\n",
    "print(methane_hamiltonian_list)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Hartree-Fock energy for H6-C2_sto-3g_singlet_testing_ethane (18 electrons) is -78.30530748040042.\n",
      "MP2 energy for H6-C2_sto-3g_singlet_testing_ethane (18 electrons) is -78.41254329354142.\n",
      "CISD energy for H6-C2_sto-3g_singlet_testing_ethane (18 electrons) is -78.44280988581217.\n",
      "CCSD energy for H6-C2_sto-3g_singlet_testing_ethane (18 electrons) is -78.45139298077807.\n",
      "(149, 256, 256)\n"
     ]
    }
   ],
   "source": [
    "#ETHANE\n",
    "ethane_geometry = geometry_from_pubchem('ethane')\n",
    "\n",
    "basis = 'sto-3g'\n",
    "multiplicity = 1 #2ns+1\n",
    "\n",
    "# Set Hamiltonian parameters.\n",
    "active_space_start = 1\n",
    "active_space_stop = 5\n",
    "\n",
    "# Set calculation parameters (to populate the molecular data class)\n",
    "run_scf = True #Hartree-Fock\n",
    "run_mp2 = True #2nd order Moller-Plesset (special case of R-S PT)\n",
    "run_cisd = True # Configuration interaction with single and double excitations\n",
    "run_ccsd = True #Coupled Cluster\n",
    "run_fci = False #Full configuration interaction\n",
    "verbose = True\n",
    "tolerate_error = False\n",
    "\n",
    "#delete_input = True\n",
    "#delete_output = True\n",
    "\n",
    "# Generate and populate instance of MolecularData.\n",
    "ethane_molecule = MolecularData(ethane_geometry, basis, multiplicity, description=\"testing_ethane\", filename=\"ethane\")\n",
    "if os.path.exists(ethane_molecule.filename + '.hdf5'):\n",
    "    ethane_molecule.load()\n",
    "else:\n",
    "    ethane_molecule = run_pyscf(ethane_molecule, run_scf=run_scf, run_mp2=run_mp2, run_cisd=run_cisd, run_ccsd=run_ccsd, run_fci=run_fci, verbose=verbose)\n",
    "    two_body_integrals = ethane_molecule.two_body_integrals\n",
    "    ethane_molecule.save()\n",
    "\n",
    "# Get the Hamiltonian in an active space.\n",
    "ethane_molecular_hamiltonian = ethane_molecule.get_molecular_hamiltonian(occupied_indices=range(active_space_start),\n",
    "    active_indices=range(active_space_start, active_space_stop))\n",
    "\n",
    "# Map operator to fermions and qubits.\n",
    "ethane_fermion_hamiltonian = get_fermion_operator(ethane_molecular_hamiltonian)\n",
    "ethane_qubit_hamiltonian = jordan_wigner(ethane_fermion_hamiltonian)\n",
    "ethane_hamiltonian_list = openfermion_matrix_list(ethane_qubit_hamiltonian)\n",
    "print(ethane_hamiltonian_list.shape)\n",
    "#print(ethane_hamiltonian_list)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Hartree-Fock energy for H2_sto-3g_singlet_ring_0.7414 (2 electrons) is -1.116684387085341.\n",
      "MP2 energy for H2_sto-3g_singlet_ring_0.7414 (2 electrons) is -1.1298551535553099.\n",
      "CISD energy for H2_sto-3g_singlet_ring_0.7414 (2 electrons) is -1.1372701746609029.\n",
      "CCSD energy for H2_sto-3g_singlet_ring_0.7414 (2 electrons) is -1.1372703406409197.\n",
      "FCI energy for H2_sto-3g_singlet_ring_0.7414 (2 electrons) is -1.1372701746609035.\n",
      "Hartree-Fock energy for H3_sto-3g_doublet_ring_0.7414 (3 electrons) is -1.137610389314911.\n",
      "WARNING: RO-MP2 is not available in PySCF.\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "/opt/anaconda3/envs/pyscf/lib/python3.7/site-packages/pyscf/dft/numint.py:33: UserWarning: XC functional libraries (libxc or XCfun) are not available.\n",
      "  warnings.warn('XC functional libraries (libxc or XCfun) are not available.')\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "CISD energy for H3_sto-3g_doublet_ring_0.7414 (3 electrons) is -1.1632600875370358.\n",
      "CCSD energy for H3_sto-3g_doublet_ring_0.7414 (3 electrons) is -1.1632600875369001.\n",
      "FCI energy for H3_sto-3g_doublet_ring_0.7414 (3 electrons) is -1.163260087537024.\n",
      "Hartree-Fock energy for H4_sto-3g_singlet_ring_0.7414 (4 electrons) is -1.5050490723964756.\n",
      "MP2 energy for H4_sto-3g_singlet_ring_0.7414 (4 electrons) is -1.546079523095781.\n",
      "CISD energy for H4_sto-3g_singlet_ring_0.7414 (4 electrons) is -1.6219202302572142.\n",
      "CCSD energy for H4_sto-3g_singlet_ring_0.7414 (4 electrons) is -1.625426123529533.\n",
      "FCI energy for H4_sto-3g_singlet_ring_0.7414 (4 electrons) is -1.4742181454453003.\n",
      "Hartree-Fock energy for H5_sto-3g_doublet_ring_0.7414 (5 electrons) is -2.2113800225814595.\n",
      "WARNING: RO-MP2 is not available in PySCF.\n",
      "CISD energy for H5_sto-3g_doublet_ring_0.7414 (5 electrons) is -2.2530399793275477.\n",
      "CCSD energy for H5_sto-3g_doublet_ring_0.7414 (5 electrons) is -2.253363774740828.\n",
      "FCI energy for H5_sto-3g_doublet_ring_0.7414 (5 electrons) is -2.253816063176478.\n",
      "Hartree-Fock energy for H6_sto-3g_singlet_ring_0.7414 (6 electrons) is -2.9817423968272543.\n",
      "MP2 energy for H6_sto-3g_singlet_ring_0.7414 (6 electrons) is -3.024348134122959.\n",
      "CISD energy for H6_sto-3g_singlet_ring_0.7414 (6 electrons) is -3.0355258291359624.\n",
      "CCSD energy for H6_sto-3g_singlet_ring_0.7414 (6 electrons) is -3.0362429833767686.\n",
      "FCI energy for H6_sto-3g_singlet_ring_0.7414 (6 electrons) is -3.0365698131473913.\n",
      "Hartree-Fock energy for H7_sto-3g_doublet_ring_0.7414 (7 electrons) is -3.2010513992986684.\n",
      "WARNING: RO-MP2 is not available in PySCF.\n",
      "CISD energy for H7_sto-3g_doublet_ring_0.7414 (7 electrons) is -3.264631431643081.\n",
      "CCSD energy for H7_sto-3g_doublet_ring_0.7414 (7 electrons) is -3.2655843633746975.\n",
      "FCI energy for H7_sto-3g_doublet_ring_0.7414 (7 electrons) is -3.2666149853592064.\n",
      "Hartree-Fock energy for H8_sto-3g_singlet_ring_0.7414 (8 electrons) is -3.653659199473841.\n",
      "MP2 energy for H8_sto-3g_singlet_ring_0.7414 (8 electrons) is -3.71983852327054.\n",
      "CISD energy for H8_sto-3g_singlet_ring_0.7414 (8 electrons) is -3.758389663553841.\n",
      "CCSD energy for H8_sto-3g_singlet_ring_0.7414 (8 electrons) is -3.76806965827462.\n",
      "FCI energy for H8_sto-3g_singlet_ring_0.7414 (8 electrons) is -3.7760096163988504.\n",
      "Hartree-Fock energy for H9_sto-3g_doublet_ring_0.7414 (9 electrons) is -4.283545745606448.\n",
      "WARNING: RO-MP2 is not available in PySCF.\n",
      "CISD energy for H9_sto-3g_doublet_ring_0.7414 (9 electrons) is -4.3677919736310145.\n",
      "CCSD energy for H9_sto-3g_doublet_ring_0.7414 (9 electrons) is -4.369568961645889.\n",
      "FCI energy for H9_sto-3g_doublet_ring_0.7414 (9 electrons) is -4.3712815382901.\n",
      "Hartree-Fock energy for H10_sto-3g_singlet_ring_0.7414 (10 electrons) is -4.972009155957348.\n",
      "MP2 energy for H10_sto-3g_singlet_ring_0.7414 (10 electrons) is -5.054801087514894.\n",
      "CISD energy for H10_sto-3g_singlet_ring_0.7414 (10 electrons) is -5.069164224499642.\n",
      "CCSD energy for H10_sto-3g_singlet_ring_0.7414 (10 electrons) is -5.07181461269766.\n",
      "FCI energy for H10_sto-3g_singlet_ring_0.7414 (10 electrons) is -5.0734789513799505.\n"
     ]
    }
   ],
   "source": [
    "#ELECTRON RING\n",
    "import os\n",
    "\n",
    "from openfermion.chem import make_atomic_ring\n",
    "\n",
    "from openfermionpyscf import run_pyscf\n",
    "\n",
    "\n",
    "if __name__ == '__main__':\n",
    "\n",
    "    # Set chemical parameters.\n",
    "    basis = 'sto-3g'\n",
    "    max_electrons = 10\n",
    "    spacing = 0.7414\n",
    "\n",
    "    # Select calculations.\n",
    "    force_recompute = 1\n",
    "    run_scf = 1\n",
    "    run_mp2 = 1\n",
    "    run_cisd = 1\n",
    "    run_ccsd = 1\n",
    "    run_fci = 1\n",
    "    verbose = 1\n",
    "\n",
    "    # Generate data.\n",
    "    for n_electrons in range(2, max_electrons + 1):\n",
    "\n",
    "        # Initialize.\n",
    "        molecule = make_atomic_ring(n_electrons, spacing, basis)\n",
    "        if os.path.exists(molecule.filename + '.hdf5'):\n",
    "            molecule.load()\n",
    "\n",
    "        # To run or not to run.\n",
    "        if run_scf and not molecule.hf_energy:\n",
    "            run_job = 1\n",
    "        elif run_mp2 and not molecule.mp2_energy:\n",
    "            run_job = 1\n",
    "        elif run_cisd and not molecule.cisd_energy:\n",
    "            run_job = 1\n",
    "        elif run_ccsd and not molecule.ccsd_energy:\n",
    "            run_job = 1\n",
    "        elif run_fci and not molecule.fci_energy:\n",
    "            run_job = 1\n",
    "        else:\n",
    "            run_job = force_recompute\n",
    "\n",
    "        # Run.\n",
    "        if run_job:\n",
    "            molecule = run_pyscf(molecule,\n",
    "                                 run_scf=run_scf,\n",
    "                                 run_mp2=run_mp2,\n",
    "                                 run_cisd=run_cisd,\n",
    "                                 run_ccsd=run_ccsd,\n",
    "                                 run_fci=run_fci,\n",
    "                                 verbose=verbose)\n",
    "            molecule.save()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {},
   "outputs": [],
   "source": [
    "#HYDROGEN CHAINS\n",
    "def hydrogen_chain_hamiltonian(chain_length, bond_length): \n",
    "    hydrogen_geometry = []\n",
    "    for i in range(chain_length):\n",
    "        hydrogen_geometry.append(('H', (bond_length * i, 0, 0)))\n",
    "\n",
    "    print(\"Geometry in use:\")\n",
    "    print(hydrogen_geometry)\n",
    "    basis = 'sto-3g'\n",
    "    if chain_length % 2 == 0:\n",
    "        multiplicity = 1 #2ns+1\n",
    "    else:\n",
    "        multiplicity = 2\n",
    "\n",
    "    # Set Hamiltonian parameters.\n",
    "    active_space_start = 0\n",
    "    active_space_stop = chain_length \n",
    "\n",
    "    # Set calculation parameters (to populate the molecular data class)\n",
    "    run_scf = True #Hartree-Fock\n",
    "    run_mp2 = True #2nd order Moller-Plesset (special case of R-S PT)\n",
    "    run_cisd = True # Configuration interaction with single and double excitations\n",
    "    run_ccsd = True #Coupled Cluster\n",
    "    run_fci = True #Full configuration interaction\n",
    "    verbose = True\n",
    "\n",
    "    # Generate and populate instance of MolecularData.\n",
    "    hydrogen = MolecularData(hydrogen_geometry, basis, multiplicity, description=\"hydrogen_chain_\" + str(chain_length) +\"_\"+str(bond_length), filename=\"hydrogen_\" + str(chain_length) +\"_\"+str(bond_length))\n",
    "    if os.path.exists(hydrogen.filename + '.hdf5'):\n",
    "        hydrogen.load()\n",
    "    else:\n",
    "        hydrogen = run_pyscf(hydrogen, run_scf=run_scf, run_mp2=run_mp2, run_cisd=run_cisd, run_ccsd=run_ccsd, run_fci=run_fci, verbose=verbose)\n",
    "        #two_body_integrals = hydrogen.two_body_integrals\n",
    "        hydrogen.save()\n",
    "\n",
    "    # Get the Hamiltonian in an active space.\n",
    "    hydrogen_molecular_hamiltonian = hydrogen.get_molecular_hamiltonian(occupied_indices=range(active_space_start),\n",
    "        active_indices=range(active_space_start, active_space_stop))\n",
    "\n",
    "    # Map operator to fermions and qubits.\n",
    "    hydrogen_fermion_hamiltonian = get_fermion_operator(hydrogen_molecular_hamiltonian)\n",
    "    hydrogen_qubit_hamiltonian = jordan_wigner(hydrogen_fermion_hamiltonian)\n",
    "    hydrogen_hamiltonian_list = openfermion_matrix_list(hydrogen_qubit_hamiltonian)\n",
    "    print(hydrogen_hamiltonian_list.shape)\n",
    "    #print(hydrogen_hamiltonian_list)\n",
    "    return hydrogen_hamiltonian_list"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Geometry in use:\n",
      "[('H', (0.0, 0, 0)), ('H', (0.8, 0, 0))]\n",
      "(15, 16, 16)\n",
      "15\n",
      "<class 'numpy.ndarray'>\n",
      "dim: (16, 16)\n",
      "as a list type <class 'list'>\n",
      "as a list[0]:\n",
      "<class 'numpy.ndarray'>\n",
      "[pickle_hamiltonian] you thought, exception: [Errno 2] No such file or directory: '/Users/matt/scratch/hamiltonians/h_chain_2.pickle'\n"
     ]
    }
   ],
   "source": [
    "# WARNING DO NOT USE GREATER THAN OR EQUAL TO 6\n",
    "i = 2\n",
    "h2 = hydrogen_chain_hamiltonian(i, 0.8)\n",
    "print(len(h2))\n",
    "print(type(h2))\n",
    "print(\"dim:\", h2[0].shape)\n",
    "shape = h2[0].shape\n",
    "as_a_list = [h2[ix,:,:] for ix in range(len(h2))]\n",
    "as_a_list.append(shape)\n",
    "print('as a list type', type(as_a_list))\n",
    "print(\"as a list[0]:\")\n",
    "print(type(as_a_list[0]))\n",
    "pickle_hamiltonian('/Users/matt/scratch/hamiltonians/h_chain_' + str(i) + '.pickle', h2, clobber=True)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Geometry in use:\n",
      "[('H', (0.0, 0, 0)), ('H', (0.8, 0, 0)), ('H', (1.6, 0, 0)), ('H', (2.4000000000000004, 0, 0))]\n",
      "Hartree-Fock energy for H4_sto-3g_singlet_hydrogen_chain_4_0.8 (4 electrons) is -2.121386755870221.\n",
      "MP2 energy for H4_sto-3g_singlet_hydrogen_chain_4_0.8 (4 electrons) is -2.1517940389726324.\n",
      "CISD energy for H4_sto-3g_singlet_hydrogen_chain_4_0.8 (4 electrons) is -2.1671415439846133.\n",
      "CCSD energy for H4_sto-3g_singlet_hydrogen_chain_4_0.8 (4 electrons) is -2.167555565546956.\n",
      "FCI energy for H4_sto-3g_singlet_hydrogen_chain_4_0.8 (4 electrons) is -2.167560544134048.\n",
      "(185, 256, 256)\n",
      "(185, 256, 256)\n"
     ]
    },
    {
     "data": {
      "image/png": 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",
      "text/plain": [
       "<Figure size 640x480 with 1 Axes>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "There are 0 terms with 0 spectral norm\n"
     ]
    },
    {
     "data": {
      "text/plain": [
       "[0.001077590113143157,\n",
       " 0.001077590113143157,\n",
       " 0.001077590113143157,\n",
       " 0.001077590113143157,\n",
       " 0.003451013956941682,\n",
       " 0.003451013956941682,\n",
       " 0.003451013956941709,\n",
       " 0.003451013956941709,\n",
       " 0.0035401772116989885,\n",
       " 0.0035401772116989885,\n",
       " 0.0035401772116989885,\n",
       " 0.0035401772116989885,\n",
       " 0.003997570118543563,\n",
       " 0.003997570118543563,\n",
       " 0.003997570118543563,\n",
       " 0.003997570118543563,\n",
       " 0.005185586228037433,\n",
       " 0.005185586228037433,\n",
       " 0.005185586228037433,\n",
       " 0.005185586228037433,\n",
       " 0.010332521564073287,\n",
       " 0.010332521564073287,\n",
       " 0.010332521564073287,\n",
       " 0.010332521564073287,\n",
       " 0.010332521564073287,\n",
       " 0.010332521564073287,\n",
       " 0.010332521564073287,\n",
       " 0.010332521564073287,\n",
       " 0.011233921772621624,\n",
       " 0.011233921772621624,\n",
       " 0.011233921772621624,\n",
       " 0.011233921772621624,\n",
       " 0.011233921772621624,\n",
       " 0.011233921772621624,\n",
       " 0.011233921772621624,\n",
       " 0.011233921772621624,\n",
       " 0.01173661042838525,\n",
       " 0.01173661042838525,\n",
       " 0.01173661042838525,\n",
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       " 0.5468473638147198,\n",
       " 0.5468473638147198]"
      ]
     },
     "execution_count": 6,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "h2 = hydrogen_chain_hamiltonian(4, 0.8)\n",
    "print(h2.shape)\n",
    "ham_spec(h2)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "[1.         1.19581317 1.42996915 1.70997595 2.04481177 2.44521285\n",
      " 2.92401774 3.49657893 4.18125515 5.        ]\n"
     ]
    }
   ],
   "source": [
    "print((np.geomspace(1,5,10)))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  }
 ],
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