update to aqua 0.6

Author: Richard Chen

chemistry/LiH_with_qubit_tapering_and_uccsd.ipynb

@@ -25,7 +25,8 @@
     "\n",
     "from qiskit import BasicAer\n",
     "\n",
-    "from qiskit.aqua import Operator, set_qiskit_aqua_logging, QuantumInstance\n",
+    "from qiskit.aqua import set_qiskit_aqua_logging, QuantumInstance\n",
+    "from qiskit.aqua.operators import Z2Symmetries, WeightedPauliOperator\n",
     "from qiskit.aqua.algorithms.adaptive import VQE\n",
     "from qiskit.aqua.algorithms.classical import ExactEigensolver\n",
     "from qiskit.aqua.components.optimizers import COBYLA\n",
@@ -40,7 +41,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 3,
+   "execution_count": 2,
    "metadata": {},
    "outputs": [],
    "source": [
@@ -52,7 +53,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 4,
+   "execution_count": 3,
    "metadata": {},
    "outputs": [
     {
@@ -82,7 +83,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 5,
+   "execution_count": 4,
    "metadata": {},
    "outputs": [
     {
@@ -96,28 +97,28 @@
       "IIIIIIXI\n",
       "IIIIIXII\n",
       "cliffords found:\n",
-      "ZIZIZIZI\t0.7071067811865475\n",
-      "IIIIIIXI\t0.7071067811865475\n",
+      "ZIZIZIZI\t(0.7071067811865475+0j)\n",
+      "IIIIIIXI\t(0.7071067811865475+0j)\n",
       "\n",
-      "ZZIIZZII\t0.7071067811865475\n",
-      "IIIIIXII\t0.7071067811865475\n",
+      "ZZIIZZII\t(0.7071067811865475+0j)\n",
+      "IIIIIXII\t(0.7071067811865475+0j)\n",
       "\n",
       "single-qubit list: [1, 2]\n"
      ]
     }
    ],
    "source": [
-    "[symmetries, sq_paulis, cliffords, sq_list] = qubit_op.find_Z2_symmetries()\n",
+    "z2_symmetries = Z2Symmetries.find_Z2_symmetries(qubit_op)\n",
     "print('Z2 symmetries found:')\n",
-    "for symm in symmetries:\n",
+    "for symm in z2_symmetries.symmetries:\n",
     "    print(symm.to_label())\n",
     "print('single qubit operators found:')\n",
-    "for sq in sq_paulis:\n",
+    "for sq in z2_symmetries.sq_paulis:\n",
     "    print(sq.to_label())\n",
     "print('cliffords found:')\n",
-    "for clifford in cliffords:\n",
-    "    print(clifford.print_operators())\n",
-    "print('single-qubit list: {}'.format(sq_list))"
+    "for clifford in z2_symmetries.cliffords:\n",
+    "    print(clifford.print_details())\n",
+    "print('single-qubit list: {}'.format(z2_symmetries.sq_list))"
    ]
   },
   {
@@ -129,7 +130,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 6,
+   "execution_count": 5,
    "metadata": {},
    "outputs": [
     {
@@ -144,10 +145,8 @@
     }
    ],
    "source": [
-    "tapered_ops = []\n",
-    "for coeff in itertools.product([1, -1], repeat=len(sq_list)):\n",
-    "    tapered_op = Operator.qubit_tapering(qubit_op, cliffords, sq_list, list(coeff))\n",
-    "    tapered_ops.append((list(coeff), tapered_op))\n",
+    "tapered_ops = z2_symmetries.taper(qubit_op)\n",
+    "for tapered_op in tapered_ops:\n",
     "    print(\"Number of qubits of tapered qubit operator: {}\".format(tapered_op.num_qubits))"
    ]
   },
@@ -160,7 +159,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 7,
+   "execution_count": 6,
    "metadata": {
     "scrolled": true
    },
@@ -196,7 +195,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 8,
+   "execution_count": 7,
    "metadata": {},
    "outputs": [
     {
@@ -215,15 +214,15 @@
     "smallest_eig_value = 99999999999999\n",
     "smallest_idx = -1\n",
     "for idx in range(len(tapered_ops)):\n",
-    "    ee = ExactEigensolver(tapered_ops[idx][1], k=1)\n",
+    "    ee = ExactEigensolver(tapered_ops[idx], k=1)\n",
     "    curr_value = ee.run()['energy']\n",
     "    if curr_value < smallest_eig_value:\n",
     "        smallest_eig_value = curr_value\n",
     "        smallest_idx = idx\n",
     "    print(\"Lowest eigenvalue of the {}-th tapered operator (computed part) is {:.12f}\".format(idx, curr_value))\n",
     "    \n",
-    "the_tapered_op = tapered_ops[smallest_idx][1]\n",
-    "the_coeff = tapered_ops[smallest_idx][0]\n",
+    "the_tapered_op = tapered_ops[smallest_idx]\n",
+    "the_coeff = tapered_ops[smallest_idx].z2_symmetries.tapering_values\n",
     "print(\"The {}-th tapered operator matches original ground state energy, with corresponding symmetry sector of {}\".format(smallest_idx, the_coeff))"
    ]
   },
@@ -237,29 +236,28 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 9,
+   "execution_count": 8,
    "metadata": {},
    "outputs": [],
    "source": [
     "# setup initial state\n",
     "init_state = HartreeFock(num_qubits=the_tapered_op.num_qubits, num_orbitals=core._molecule_info['num_orbitals'],\n",
     "                    qubit_mapping=core._qubit_mapping, two_qubit_reduction=core._two_qubit_reduction,\n",
-    "                    num_particles=core._molecule_info['num_particles'], sq_list=sq_list)\n",
+    "                    num_particles=core._molecule_info['num_particles'], sq_list=the_tapered_op.z2_symmetries.sq_list)\n",
     "\n",
     "# setup variationl form\n",
     "var_form = UCCSD(num_qubits=the_tapered_op.num_qubits, depth=1,\n",
     "                   num_orbitals=core._molecule_info['num_orbitals'], \n",
     "                   num_particles=core._molecule_info['num_particles'],\n",
     "                   active_occupied=None, active_unoccupied=None, initial_state=init_state,\n",
     "                   qubit_mapping=core._qubit_mapping, two_qubit_reduction=core._two_qubit_reduction, \n",
-    "                   num_time_slices=1,\n",
-    "                   cliffords=cliffords, sq_list=sq_list, tapering_values=the_coeff, symmetries=symmetries)\n",
+    "                   num_time_slices=1, z2_symmetries=the_tapered_op.z2_symmetries)\n",
     "\n",
     "# setup optimizer\n",
     "optimizer = COBYLA(maxiter=1000)\n",
     "\n",
     "# set vqe\n",
-    "algo = VQE(the_tapered_op, var_form, optimizer, 'matrix')\n",
+    "algo = VQE(the_tapered_op, var_form, optimizer)\n",
     "\n",
     "# setup backend\n",
     "backend = BasicAer.get_backend('statevector_simulator')\n",
@@ -268,7 +266,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 10,
+   "execution_count": 9,
    "metadata": {},
    "outputs": [],
    "source": [
@@ -277,7 +275,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 11,
+   "execution_count": 10,
    "metadata": {},
    "outputs": [
     {
@@ -286,15 +284,15 @@
      "text": [
       "=== GROUND STATE ENERGY ===\n",
       " \n",
-      "* Electronic ground state energy (Hartree): -8.874303856889\n",
-      "  - computed part:      -1.078084288118\n",
+      "* Electronic ground state energy (Hartree): -8.874303841496\n",
+      "  - computed part:      -1.078084272725\n",
       "  - frozen energy part: -7.796219568771\n",
       "  - particle hole part: 0.0\n",
       "~ Nuclear repulsion energy (Hartree): 0.992207270475\n",
-      "> Total ground state energy (Hartree): -7.882096586414\n",
+      "> Total ground state energy (Hartree): -7.882096571021\n",
       "The parameters for UCCSD are:\n",
-      "[ 0.03815735  0.00366554  0.03827111  0.00369737 -0.03604811  0.0594364\n",
-      " -0.02741369 -0.02735108  0.05956488 -0.11497243]\n"
+      "[ 0.03803094  0.00360661  0.0382837   0.00369849 -0.03608325  0.05942172\n",
+      " -0.02729715 -0.02732059  0.05965191 -0.11498381]\n"
      ]
     }
    ],
@@ -316,9 +314,9 @@
  ],
  "metadata": {
   "kernelspec": {
-   "display_name": "Python 3",
+   "display_name": "Quantum (Dev)",
    "language": "python",
-   "name": "python3"
+   "name": "quantum-dev"
   },
   "language_info": {
    "codemirror_mode": {
@@ -330,7 +328,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.6.1"
+   "version": "3.7.3"
   }
  },
  "nbformat": 4,