Fix notebook and update
"# Input dictionary to configure QISKit ACQUA Chemistry for the chemistry problem.\n",
"acqua_chemistry_dict = {\n",
" 'driver': {'name': 'HDF5'},\n",
- " 'HDF5': {'hdf5_input': 'molecule.hdf5'},\n",
+ " 'HDF5': {'hdf5_input': 'h2_0.735_sto-3g.hdf5'},\n",
" 'operator': {'name': 'hamiltonian'},\n",
" 'algorithm': {'name': 'VQE'},\n",
" 'optimizer': {'name': 'COBYLA'},\n",
"name": "stdout",
"output_type": "stream",
"text": [
- "Ground state energy: -1.1373060242375774\n"
+ "Ground state energy: -1.1373060319210213\n"
]
}
],
"name": "stdout",
"output_type": "stream",
"text": [
- "* Electronic ground state energy: -1.857275015516489\n",
- " - computed part: -1.857275015516489\n",
+ "=== GROUND STATE ENERGY ===\n",
+ " \n",
+ "* Electronic ground state energy (Hartree): -1.8572750232\n",
+ " - computed part: -1.8572750232\n",
" - frozen energy part: 0.0\n",
" - particle hole part: 0.0\n",
- "~ Nuclear repulsion energy: 0.7199689912789116\n",
- "> Total ground state energy: -1.1373060242375774\n",
+ "~ Nuclear repulsion energy (Hartree): 0.719968991279\n",
+ "> Total ground state energy (Hartree): -1.137306031921\n",
" Measured:: Num particles: 2.000, S: 0.000, M: 0.00000\n",
- "* Electronic dipole moment: [ 0. 0. -1.38912168]\n",
- " - computed part: [ 0. 0. -1.38912168]\n",
- " - frozen energy part: [0. 0. 0.]\n",
- " - particle hole part: [0. 0. 0.]\n",
- "~ Nuclear dipole moment: [0. 0. 1.38894871]\n",
- "> Dipole moment: [ 0. 0. -0.00017297] Total: 0.00017297180780473376\n"
+ " \n",
+ "=== DIPOLE MOMENT ===\n",
+ " \n",
+ "* Electronic dipole moment (a.u.): [0.0 0.0 0.00009135]\n",
+ " - computed part: [0.0 0.0 0.00009135]\n",
+ " - frozen energy part: [0.0 0.0 0.0]\n",
+ " - particle hole part: [0.0 0.0 0.0]\n",
+ "~ Nuclear dipole moment (a.u.): [0.0 0.0 0.0]\n",
+ "> Dipole moment (a.u.): [0.0 0.0 0.00009135] Total: 0.00009135\n",
+ " (debye): [0.0 0.0 0.00023219] Total: 0.00023219\n"
]
}
],
