{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 1,
   "id": "30142bbb",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "'/home/subbu/Raghav/2021/9_Sep/XANADU'"
      ]
     },
     "execution_count": 1,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "pwd"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "id": "ad8a8e7d",
   "metadata": {},
   "outputs": [],
   "source": [
    "symbols = [\"C\",\"C\",\"C\",\"C\",\"C\",\t\"C\",\"S\",\"O\",\"C\",\"O\",\"C\",\"C\",\"C\",\"C\",\"C\",\"N\",\"C\",\"C\",\"C\",\"C\",\"C\",\"C\",\"C\",\"C\",\"C\",\"C\",\"C\",\"C\",\"H\",\"H\",\"H\",\"H\",\"H\",\"H\",\"H\",\"H\",\"H\",\"H\",\"H\",\"H\",\"H\",\"H\",\"H\",\"H\",\"H\"]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "id": "23cbdc46",
   "metadata": {},
   "outputs": [],
   "source": [
    "import numpy as np\n",
    "coordinates = np.array([-0.2316640, 1.1348450, 0.6956120,-0.8886300, 0.3253780, -0.2344140,-0.1842470, -0.1935670, -1.3239330,1.1662930, 0.0801450, -1.4737160, 1.8089230, 0.8832220, -0.5383540,1.1155860, 1.4218050, 0.5392780,3.5450920, 1.2449890, -0.7349240,3.8606900, 1.0881590, -2.1541690, 4.3889120, -0.0620730, 0.1436780,3.8088290, 2.4916780, -0.0174650,4.6830900, 0.1064460, 1.4918230,5.3364470, -0.9144080, 2.1705280,5.6895490, -2.0818670, 1.5007820,5.4000540, -2.2323130, 0.1481350,4.7467230, -1.2180160, -0.5404770,-2.2589180, 0.0399120, -0.0793330,-2.8394600, -1.2343990, -0.1494160,-4.2635450, -1.0769890, 0.0660760,-4.5212550, 0.2638010, 0.2662190,-3.2669630, 0.9823890, 0.1722720,-2.2678900, -2.4598950, -0.3287380,-3.1299420, -3.6058560, -0.3236210,-4.5179520, -3.4797390, -0.1395160,-5.1056310, -2.2512990, 0.0536940,-5.7352450, 1.0074800, 0.5140960,-5.6563790, 2.3761270, 0.6274610,-4.4287740, 3.0501460, 0.5083650,-3.2040560, 2.3409470, 0.2746950,-0.7813570, 1.5286610, 1.5426490,-0.7079140, -0.7911480, -2.0611600, 1.7161320, -0.2933710, -2.3302930, 1.6308220, 2.0660550, 1.2427990,4.4214900, 1.0345500, 1.9875450,5.5773000, -0.7951290, 3.2218590,6.2017810, -2.8762260, 2.0345740,5.6906680, -3.1381740, -0.3739110,\t 4.5337010, -1.3031330, -1.6001680,-1.1998460, -2.5827750, -0.4596910,-2.6937370, -4.5881470, -0.4657540,-5.1332290, -4.3740010, -0.1501080,-6.1752900, -2.1516170, 0.1987120,-6.6812260, 0.4853900, 0.6017680,-6.5574610, 2.9529350, 0.8109620,-4.3980410, 4.1305040, 0.5929440,-2.2726630, 2.8838620, 0.1712760\n",
    "])"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "44590e9e",
   "metadata": {},
   "source": [
    "geometry = [['C', [  -0.2316640,    1.1348450,    0.6956120]],\n",
    "            ['C', [  -0.8886300,    0.3253780,   -0.2344140]],\n",
    "            ['C', [  -0.1842470,   -0.1935670,   -1.3239330]],\n",
    "            ['C', [   1.1662930,    0.0801450,   -1.4737160]],\n",
    "            ['C', [   1.8089230,    0.8832220,   -0.5383540]],\n",
    "            ['C', [   1.1155860,    1.4218050,    0.5392780]],\n",
    "            ['S', [   3.5450920,    1.2449890,   -0.7349240]],\n",
    "            ['O', [   3.8606900,    1.0881590,   -2.1541690]],\n",
    "            ['C', [   4.3889120,   -0.0620730,    0.1436780]],\n",
    "            ['O', [   3.8088290,    2.4916780,   -0.0174650]],\n",
    "            ['C', [   4.6830900,    0.1064460,    1.4918230]],\n",
    "            ['C', [   5.3364470,   -0.9144080,    2.1705280]],\n",
    "            ['C', [   5.6895490,   -2.0818670,    1.5007820]],\n",
    "            ['C', [   5.4000540,   -2.2323130,    0.1481350]],\n",
    "            ['C', [   4.7467230,   -1.2180160,   -0.5404770]],\n",
    "            ['N', [  -2.2589180,    0.0399120,   -0.0793330]],\n",
    "            ['C', [  -2.8394600,   -1.2343990,   -0.1494160]],\n",
    "            ['C', [  -4.2635450,   -1.0769890,    0.0660760]],\n",
    "            ['C', [  -4.5212550,    0.2638010,    0.2662190]],\n",
    "            ['C', [  -3.2669630,    0.9823890,    0.1722720]],\n",
    "            ['C', [  -2.2678900,   -2.4598950,   -0.3287380]],\n",
    "            ['C', [  -3.1299420,   -3.6058560,   -0.3236210]],\n",
    "            ['C', [  -4.5179520,   -3.4797390,   -0.1395160]],\n",
    "            ['C', [  -5.1056310,   -2.2512990,    0.0536940]],\n",
    "            ['C', [  -5.7352450,    1.0074800,    0.5140960]],\n",
    "            ['C', [  -5.6563790,    2.3761270,    0.6274610]],\n",
    "            ['C', [  -4.4287740,    3.0501460,    0.5083650]],\n",
    "            ['C', [  -3.2040560,    2.3409470,    0.2746950]],\n",
    "            ['H', [  -0.7813570,    1.5286610,    1.5426490]],\n",
    "            ['H', [  -0.7079140,   -0.7911480,   -2.0611600]],\n",
    "            ['H', [   1.7161320,   -0.2933710,   -2.3302930]],\n",
    "            ['H', [   1.6308220,    2.0660550,    1.2427990]],\n",
    "            ['H', [   4.4214900,    1.0345500,    1.9875450]],\n",
    "            ['H', [   5.5773000,   -0.7951290,    3.2218590]],\n",
    "            ['H', [   6.2017810,   -2.8762260,    2.0345740]],\n",
    "            ['H', [   5.6906680,   -3.1381740,   -0.3739110]],\n",
    "            ['H', [   4.5337010,   -1.3031330,   -1.6001680]],\n",
    "            ['H', [  -1.1998460,   -2.5827750,   -0.4596910]],\n",
    "            ['H', [  -2.6937370,   -4.5881470,   -0.4657540]],\n",
    "            ['H', [  -5.1332290,   -4.3740010,   -0.1501080]],\n",
    "            ['H', [  -6.1752900,   -2.1516170,    0.1987120]],\n",
    "            ['H', [  -6.6812260,    0.4853900,    0.6017680]],\n",
    "            ['H', [  -6.5574610,    2.9529350,    0.8109620]],\n",
    "            ['H', [  -4.3980410,    4.1305040,    0.5929440]],\n",
    "            ['H', [  -2.2726630,    2.8838620,    0.1712760]]]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "id": "e9c5e3a1",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "CPU times: user 942 ms, sys: 95.1 ms, total: 1.04 s\n",
      "Wall time: 1.04 s\n"
     ]
    }
   ],
   "source": [
    "%%time\n",
    "from pennylane import qchem\n",
    "\n",
    "electrons = 200\n",
    "orbitals = 430\n",
    "core, active = qchem.active_space(electrons, orbitals, active_electrons=2, active_orbitals=2)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "id": "454d020f",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "List of core orbitals: [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98]\n",
      "List of active orbitals: [99, 100]\n",
      "Number of qubits: 4\n"
     ]
    }
   ],
   "source": [
    "print(\"List of core orbitals: {:}\".format(core))\n",
    "print(\"List of active orbitals: {:}\".format(active))\n",
    "print(\"Number of qubits: {:}\".format(2 * len(active)))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "id": "5290e11d",
   "metadata": {},
   "outputs": [
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "/home/subbu/psi4conda/envs/penny/lib/python3.8/site-packages/pyscf/lib/misc.py:46: H5pyDeprecationWarning: Using default_file_mode other than 'r' is deprecated. Pass the mode to h5py.File() instead.\n",
      "  h5py.get_config().default_file_mode = 'a'\n"
     ]
    },
    {
     "ename": "MemoryError",
     "evalue": "Unable to allocate 255. GiB for an array with shape (430, 430, 430, 430) and data type float64",
     "output_type": "error",
     "traceback": [
      "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m",
      "\u001b[0;31mMemoryError\u001b[0m                               Traceback (most recent call last)",
      "\u001b[0;32m<timed exec>\u001b[0m in \u001b[0;36m<module>\u001b[0;34m\u001b[0m\n",
      "\u001b[0;32m~/psi4conda/envs/penny/lib/python3.8/site-packages/pennylane_qchem/qchem/structure.py\u001b[0m in \u001b[0;36mmolecular_hamiltonian\u001b[0;34m(symbols, coordinates, name, charge, mult, basis, package, active_electrons, active_orbitals, mapping, outpath, wires)\u001b[0m\n\u001b[1;32m    827\u001b[0m     \"\"\"\n\u001b[1;32m    828\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 829\u001b[0;31m     \u001b[0mhf_file\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mmeanfield\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0msymbols\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mcoordinates\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mname\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mcharge\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mmult\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mbasis\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mpackage\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0moutpath\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m    830\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    831\u001b[0m     \u001b[0mmolecule\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mopenfermion\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mMolecularData\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mfilename\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mhf_file\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
      "\u001b[0;32m~/psi4conda/envs/penny/lib/python3.8/site-packages/pennylane_qchem/qchem/structure.py\u001b[0m in \u001b[0;36mmeanfield\u001b[0;34m(symbols, coordinates, name, charge, mult, basis, package, outpath)\u001b[0m\n\u001b[1;32m    326\u001b[0m         \u001b[0;32mfrom\u001b[0m \u001b[0mopenfermionpyscf\u001b[0m \u001b[0;32mimport\u001b[0m \u001b[0mrun_pyscf\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    327\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 328\u001b[0;31m         \u001b[0mrun_pyscf\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mmolecule\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mrun_scf\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0;36m1\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mverbose\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0;36m0\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m    329\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    330\u001b[0m     \u001b[0;32mreturn\u001b[0m \u001b[0mpath_to_file\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
      "\u001b[0;32m~/psi4conda/envs/penny/lib/python3.8/site-packages/openfermionpyscf/_run_pyscf.py\u001b[0m in \u001b[0;36mrun_pyscf\u001b[0;34m(molecule, run_scf, run_mp2, run_cisd, run_ccsd, run_fci, verbose)\u001b[0m\n\u001b[1;32m    147\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    148\u001b[0m     \u001b[0;31m# Get integrals.\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 149\u001b[0;31m     one_body_integrals, two_body_integrals = compute_integrals(\n\u001b[0m\u001b[1;32m    150\u001b[0m         pyscf_molecule, pyscf_scf)\n\u001b[1;32m    151\u001b[0m     \u001b[0mmolecule\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mone_body_integrals\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mone_body_integrals\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
      "\u001b[0;32m~/psi4conda/envs/penny/lib/python3.8/site-packages/openfermionpyscf/_run_pyscf.py\u001b[0m in \u001b[0;36mcompute_integrals\u001b[0;34m(pyscf_molecule, pyscf_scf)\u001b[0m\n\u001b[1;32m     91\u001b[0m     \u001b[0;31m# See PQRS convention in OpenFermion.hamiltonians._molecular_data\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m     92\u001b[0m     \u001b[0;31m# h[p,q,r,s] = (ps|qr)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m---> 93\u001b[0;31m     two_electron_integrals = numpy.asarray(\n\u001b[0m\u001b[1;32m     94\u001b[0m         two_electron_integrals.transpose(0, 2, 3, 1), order='C')\n\u001b[1;32m     95\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n",
      "\u001b[0;31mMemoryError\u001b[0m: Unable to allocate 255. GiB for an array with shape (430, 430, 430, 430) and data type float64"
     ]
    }
   ],
   "source": [
    "%%time\n",
    "H, qubits = qchem.molecular_hamiltonian(\n",
    "    symbols,\n",
    "    coordinates,\n",
    "    charge=0,\n",
    "    name='PSPCz',\n",
    "    mult=1,\n",
    "    basis='6-31G*',\n",
    "    active_electrons=2,\n",
    "    active_orbitals=1,\n",
    ")\n",
    "\n",
    "print(\"Number of qubits required to perform quantum simulations: {:}\".format(qubits))\n",
    "print(\"Hamiltonian of the water molecule\")\n",
    "print(H)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "id": "b14a12c8",
   "metadata": {},
   "outputs": [
    {
     "ename": "MemoryError",
     "evalue": "Unable to allocate 64.0 GiB for an array with shape (92665, 92665) and data type float64",
     "output_type": "error",
     "traceback": [
      "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m",
      "\u001b[0;31mMemoryError\u001b[0m                               Traceback (most recent call last)",
      "\u001b[0;32m<timed exec>\u001b[0m in \u001b[0;36m<module>\u001b[0;34m\u001b[0m\n",
      "\u001b[0;32m~/psi4conda/envs/penny/lib/python3.8/site-packages/pennylane_qchem/qchem/structure.py\u001b[0m in \u001b[0;36mmolecular_hamiltonian\u001b[0;34m(symbols, coordinates, name, charge, mult, basis, package, active_electrons, active_orbitals, mapping, outpath, wires)\u001b[0m\n\u001b[1;32m    827\u001b[0m     \"\"\"\n\u001b[1;32m    828\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 829\u001b[0;31m     \u001b[0mhf_file\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mmeanfield\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0msymbols\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mcoordinates\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mname\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mcharge\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mmult\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mbasis\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mpackage\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0moutpath\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m    830\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    831\u001b[0m     \u001b[0mmolecule\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mopenfermion\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mMolecularData\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mfilename\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mhf_file\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
      "\u001b[0;32m~/psi4conda/envs/penny/lib/python3.8/site-packages/pennylane_qchem/qchem/structure.py\u001b[0m in \u001b[0;36mmeanfield\u001b[0;34m(symbols, coordinates, name, charge, mult, basis, package, outpath)\u001b[0m\n\u001b[1;32m    326\u001b[0m         \u001b[0;32mfrom\u001b[0m \u001b[0mopenfermionpyscf\u001b[0m \u001b[0;32mimport\u001b[0m \u001b[0mrun_pyscf\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    327\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 328\u001b[0;31m         \u001b[0mrun_pyscf\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mmolecule\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mrun_scf\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0;36m1\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mverbose\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0;36m0\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m    329\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    330\u001b[0m     \u001b[0;32mreturn\u001b[0m \u001b[0mpath_to_file\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
      "\u001b[0;32m~/psi4conda/envs/penny/lib/python3.8/site-packages/openfermionpyscf/_run_pyscf.py\u001b[0m in \u001b[0;36mrun_pyscf\u001b[0;34m(molecule, run_scf, run_mp2, run_cisd, run_ccsd, run_fci, verbose)\u001b[0m\n\u001b[1;32m    147\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    148\u001b[0m     \u001b[0;31m# Get integrals.\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 149\u001b[0;31m     one_body_integrals, two_body_integrals = compute_integrals(\n\u001b[0m\u001b[1;32m    150\u001b[0m         pyscf_molecule, pyscf_scf)\n\u001b[1;32m    151\u001b[0m     \u001b[0mmolecule\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mone_body_integrals\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mone_body_integrals\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
      "\u001b[0;32m~/psi4conda/envs/penny/lib/python3.8/site-packages/openfermionpyscf/_run_pyscf.py\u001b[0m in \u001b[0;36mcompute_integrals\u001b[0;34m(pyscf_molecule, pyscf_scf)\u001b[0m\n\u001b[1;32m     83\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m     84\u001b[0m     \u001b[0;31m# Get two electron integrals in compressed format.\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m---> 85\u001b[0;31m     two_electron_compressed = ao2mo.kernel(pyscf_molecule,\n\u001b[0m\u001b[1;32m     86\u001b[0m                                            pyscf_scf.mo_coeff)\n\u001b[1;32m     87\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n",
      "\u001b[0;32m~/psi4conda/envs/penny/lib/python3.8/site-packages/pyscf/ao2mo/__init__.py\u001b[0m in \u001b[0;36mkernel\u001b[0;34m(eri_or_mol, mo_coeffs, erifile, dataname, intor, *args, **kwargs)\u001b[0m\n\u001b[1;32m    469\u001b[0m     '''\n\u001b[1;32m    470\u001b[0m     \u001b[0;32mif\u001b[0m \u001b[0misinstance\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mmo_coeffs\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mnumpy\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mndarray\u001b[0m\u001b[0;34m)\u001b[0m \u001b[0;32mand\u001b[0m \u001b[0mmo_coeffs\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mndim\u001b[0m \u001b[0;34m==\u001b[0m \u001b[0;36m2\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 471\u001b[0;31m         \u001b[0;32mreturn\u001b[0m \u001b[0mfull\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0meri_or_mol\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mmo_coeffs\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0merifile\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mdataname\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mintor\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0;34m*\u001b[0m\u001b[0margs\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0;34m**\u001b[0m\u001b[0mkwargs\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m    472\u001b[0m     \u001b[0;32melse\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    473\u001b[0m         \u001b[0;32mreturn\u001b[0m \u001b[0mgeneral\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0meri_or_mol\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mmo_coeffs\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0merifile\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mdataname\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mintor\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0;34m*\u001b[0m\u001b[0margs\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0;34m**\u001b[0m\u001b[0mkwargs\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
      "\u001b[0;32m~/psi4conda/envs/penny/lib/python3.8/site-packages/pyscf/ao2mo/__init__.py\u001b[0m in \u001b[0;36mfull\u001b[0;34m(eri_or_mol, mo_coeff, erifile, dataname, intor, *args, **kwargs)\u001b[0m\n\u001b[1;32m    157\u001b[0m                             *args, **kwargs)\n\u001b[1;32m    158\u001b[0m         \u001b[0;32melse\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 159\u001b[0;31m             \u001b[0;32mreturn\u001b[0m \u001b[0mmod\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mfull_iofree\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0meri_or_mol\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mmo_coeff\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mintor\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0;34m*\u001b[0m\u001b[0margs\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0;34m**\u001b[0m\u001b[0mkwargs\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m    160\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    161\u001b[0m def general(eri_or_mol, mo_coeffs, erifile=None, dataname='eri_mo', intor='int2e',\n",
      "\u001b[0;32m~/psi4conda/envs/penny/lib/python3.8/site-packages/pyscf/ao2mo/outcore.py\u001b[0m in \u001b[0;36mfull_iofree\u001b[0;34m(mol, mo_coeff, intor, aosym, comp, max_memory, ioblk_size, verbose, compact)\u001b[0m\n\u001b[1;32m    591\u001b[0m                 \u001b[0mmax_memory\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mmax_memory\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mioblk_size\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mioblk_size\u001b[0m\u001b[0;34m,\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    592\u001b[0m                 verbose=verbose, compact=compact)\n\u001b[0;32m--> 593\u001b[0;31m         \u001b[0;32mreturn\u001b[0m \u001b[0mnumpy\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0masarray\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mferi\u001b[0m\u001b[0;34m[\u001b[0m\u001b[0;34m'eri_mo'\u001b[0m\u001b[0;34m]\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m    594\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    595\u001b[0m def general_iofree(mol, mo_coeffs, intor='int2e', aosym='s4', comp=None,\n",
      "\u001b[0;32mh5py/_objects.pyx\u001b[0m in \u001b[0;36mh5py._objects.with_phil.wrapper\u001b[0;34m()\u001b[0m\n",
      "\u001b[0;32mh5py/_objects.pyx\u001b[0m in \u001b[0;36mh5py._objects.with_phil.wrapper\u001b[0;34m()\u001b[0m\n",
      "\u001b[0;32m~/psi4conda/envs/penny/lib/python3.8/site-packages/h5py/_hl/dataset.py\u001b[0m in \u001b[0;36m__array__\u001b[0;34m(self, dtype)\u001b[0m\n\u001b[1;32m   1004\u001b[0m         \u001b[0myou\u001b[0m \u001b[0mhave\u001b[0m \u001b[0mto\u001b[0m \u001b[0mread\u001b[0m \u001b[0mthe\u001b[0m \u001b[0mwhole\u001b[0m \u001b[0mdataset\u001b[0m \u001b[0mevery\u001b[0m \u001b[0mtime\u001b[0m \u001b[0mthis\u001b[0m \u001b[0mmethod\u001b[0m \u001b[0;32mis\u001b[0m \u001b[0mcalled\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m   1005\u001b[0m         \"\"\"\n\u001b[0;32m-> 1006\u001b[0;31m         \u001b[0marr\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mnumpy\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mempty\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mshape\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mdtype\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mdtype\u001b[0m \u001b[0;32mif\u001b[0m \u001b[0mdtype\u001b[0m \u001b[0;32mis\u001b[0m \u001b[0;32mNone\u001b[0m \u001b[0;32melse\u001b[0m \u001b[0mdtype\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m   1007\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m   1008\u001b[0m         \u001b[0;31m# Special case for (0,)*-shape datasets\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
      "\u001b[0;31mMemoryError\u001b[0m: Unable to allocate 64.0 GiB for an array with shape (92665, 92665) and data type float64"
     ]
    }
   ],
   "source": [
    "%%time\n",
    "H, qubits = qchem.molecular_hamiltonian(\n",
    "    symbols,\n",
    "    coordinates,\n",
    "    charge=0,\n",
    "    name='PSPCz',\n",
    "    mult=1,\n",
    "    basis='6-31G*',\n",
    "    active_electrons=2,\n",
    "    active_orbitals=1,\n",
    ")\n",
    "\n",
    "print(\"Number of qubits required to perform quantum simulations: {:}\".format(qubits))\n",
    "print(\"Hamiltonian of the water molecule\")\n",
    "print(H)"
   ]
  },
  {
   "cell_type": "raw",
   "id": "aeff6b4b",
   "metadata": {},
   "source": [
    "import pennylane as qml\n",
    "\n",
    "H, qubits = qml.qchem.molecular_hamiltonian(symbols, coordinates, charge = 0, mult=1, name='PSPCz',basis='6-31g' )"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "id": "97b558b6",
   "metadata": {},
   "outputs": [],
   "source": []
  }
 ],
 "metadata": {
  "kernelspec": {
   "display_name": "Python 3 (ipykernel)",
   "language": "python",
   "name": "python3"
  },
  "language_info": {
   "codemirror_mode": {
    "name": "ipython",
    "version": 3
   },
   "file_extension": ".py",
   "mimetype": "text/x-python",
   "name": "python",
   "nbconvert_exporter": "python",
   "pygments_lexer": "ipython3",
   "version": "3.8.12"
  }
 },
 "nbformat": 4,
 "nbformat_minor": 5
}