def test_h4ring_vqe_uccsd_microsoft_qsharp_size1(self):
"""
DMET on H4 ring with fragment size one, using VQE-UCCSD backend
from Microsoft.
"""
mol = gto.Mole()
mol.atom = H4_RING
mol.basis = "minao"
mol.charge = 0
mol.spin = 0
mol.build()
# Initialize VQE object with MicrosoftQSharp backend
from openqemist.quantum_solvers import MicrosoftQSharpParametricSolver
from openqemist.electronic_structure_solvers import VQESolver
vqe = VQESolver()
vqe.hardware_backend_type = MicrosoftQSharpParametricSolver
vqe.ansatz_type = MicrosoftQSharpParametricSolver.Ansatze.UCCSD
# Run DMET
dmet = DMETProblemDecomposition()
dmet.electron_localization_method = meta_lowdin_localization
dmet.electronic_structure_solver = vqe
energy_vqe = dmet.simulate(mol, [1, 1, 1, 1])
self.assertAlmostEqual(energy_vqe, -1.9916120594, delta=1e-3)
def test_h4ring_vqe_uccsd_qiskit_size2(self):
"""
DMET on H4 ring with fragment size two, using VQE-UCCSD backend
from Qiskit.
"""
mol = gto.Mole()
mol.atom = H4_RING
mol.basis = "minao"
mol.charge = 0
mol.spin = 0
mol.build()
# Initialize VQE object with Qiskit backend
vqe = VQESolver()
vqe.hardware_backend_type = QiskitParametricSolver
vqe.ansatz_type = QiskitParametricSolver.Ansatze.UCCSD
# Run DMET
dmet = DMETProblemDecomposition()
dmet.electron_localization_method = meta_lowdin_localization
dmet.electronic_structure_solver = vqe
energy_vqe = dmet.simulate(mol, [2, 2])
self.assertAlmostEqual(energy_vqe, -1.9916120594, delta=1e-3)
def test_get_rdm_no_sim(self):
"""Tests that exception is raised when calling `get_rdm` before `simulate`
"""
solver = VQESolver()
solver.hardware_backend_type = MockQuantumSolver
solver.ansatz_type = MockQuantumSolver.Ansatze.UCCSD
self.assertRaises(RuntimeError, solver.get_rdm)
def test_h2_sto3g(self):
""" Test the converged energye of VQE """
mol = gto.Mole()
mol.atom = H2
mol.basis = "sto-3g"
mol.charge = 0
mol.spin = 0
mol.build()
solver = VQESolver()
solver.hardware_backend_type = RigettiParametricSolver
solver.ansatz_type = RigettiParametricSolver.Ansatze.UCCSD
energy = solver.simulate(mol)
self.assertAlmostEqual(energy, -1.1372704178510415, delta=1e-3)
def test_h4_sto3g(self):
""" Test the converged energy of VQE with initial variational parameters provided by the user """
mol = gto.Mole()
mol.atom = H4
mol.basis = "sto3g"
mol.charge = 0
mol.spin = 0
mol.build()
solver = VQESolver()
solver.hardware_backend_type = QiskitParametricSolver
solver.ansatz_type = QiskitParametricSolver.Ansatze.UCCSD
energy = solver.simulate(mol)
self.assertAlmostEqual(energy, -1.97784, delta=1e-3)
def test_lih_sto3g(self):
""" Test the converged energie of VQE """
mol = gto.Mole()
mol.atom = LiH
mol.basis = "sto-3g"
mol.charge = 0
mol.spin = 0
mol.build()
solver = VQESolver()
solver.hardware_backend_type = RigettiParametricSolver
solver.ansatz_type = RigettiParametricSolver.Ansatze.UCCSD
energy = solver.simulate(mol)
self.assertAlmostEqual(energy, -7.78445501, delta=1e-3)
print("LiH optimal energy :: ", energy)
def test_lih_sto3g(self):
from openqemist.quantum_solvers import MicrosoftQSharpParametricSolver
mol = gto.Mole()
mol.atom = LiH
mol.basis = "sto-3g"
mol.charge = 0
mol.spin = 0
mol.build()
solver = VQESolver()
solver.hardware_backend_type = MicrosoftQSharpParametricSolver
solver.ansatz_type = MicrosoftQSharpParametricSolver.Ansatze.UCCSD
#solver.optimizer =
energy = solver.simulate(mol)
self.assertAlmostEqual(energy, -7.881855622231621, delta=1e-3)
def test_h2_sto3g(self):
from openqemist.quantum_solvers import MicrosoftQSharpParametricSolver
mol = gto.Mole()
mol.atom = H2
mol.basis = "sto-3g"
mol.charge = 0
mol.spin = 0
mol.build()
solver = VQESolver()
solver.hardware_backend_type = MicrosoftQSharpParametricSolver
solver.ansatz_type = MicrosoftQSharpParametricSolver.Ansatze.UCCSD
energy = solver.simulate(mol)
self.assertAlmostEqual(energy, -1.1372704178510415, delta=1e-3)
def test_h2_321g(self):
from openqemist.quantum_solvers import MicrosoftQSharpParametricSolver
mol = gto.Mole()
mol.atom = H2
mol.basis = "3-21g"
mol.charge = 0
mol.spin = 0
mol.build()
solver = VQESolver()
solver.hardware_backend_type = MicrosoftQSharpParametricSolver
solver.ansatz_type = MicrosoftQSharpParametricSolver.Ansatze.UCCSD
#solver.optimizer =
energy = solver.simulate(mol)
self.assertAlmostEqual(energy, -1.1478300615818977, places=3)
def test_h4_sto3g(self):
from openqemist.quantum_solvers import MicrosoftQSharpParametricSolver
mol = gto.Mole()
mol.atom = H4
mol.basis = "sto-3g"
mol.charge = 0
mol.spin = 0
mol.build()
solver = VQESolver()
solver.hardware_backend_type = MicrosoftQSharpParametricSolver
solver.ansatz_type = MicrosoftQSharpParametricSolver.Ansatze.UCCSD
energy = solver.simulate(mol)
# FCI is -1.9786006610379836, however VQE UCCSD seems to converge to
# -1.9778376625571703 for several backends and optimizers,
# which is still within chemical accuracy
self.assertAlmostEqual(energy, -1.9786006610379836, delta=1e-3)
def test_mock(self):
""" Test that the solver returns with the default optimizer from scipy.
Since simlate is always returning the same number, this should force the
optimizer to converge.
"""
mol = gto.Mole()
mol.atom = H2
mol.basis = "sto-3g"
mol.charge = 0
mol.spin = 0
mol.build()
solver = VQESolver()
solver.hardware_backend_type = MockQuantumSolver
solver.ansatz_type = MockQuantumSolver.Ansatze.UCCSD
energy = solver.simulate(mol)
self.assertEqual(energy, 3)
def test_be_no_mf_default_optimizer(self):
""" Test that the solver returns with the default optimizer from scipy.
Since simlate is always returning the same number, this should force the
optimizer to converge.
"""
mol = gto.Mole()
mol.atom = Be
mol.basis = "3-21g"
mol.charge = 0
mol.spin = 0
mol.build()
solver = VQESolver()
solver.hardware_backend_type = MockQuantumSolver
solver.ansatz_type = MockQuantumSolver.Ansatze.UCCSD
energy = solver.simulate(mol)
# The converged energy value should be what the mock solver returned at
# the simulation call.
self.assertEqual(energy, 3)
def test_h2_321g(self):
""" Test the converged energye of VQE """
mol = gto.Mole()
mol.atom = H2
mol.basis = "3-21g"
mol.charge = 0
mol.spin = 0
mol.build()
solver = VQESolver()
solver.hardware_backend_type = RigettiParametricSolver
solver.ansatz_type = RigettiParametricSolver.Ansatze.UCCSD
solver.initial_var_params = [
-0.003013364325590502, 0.005694780930328863,
0.00035386539723315964, 0.04244748156400211, 0.02380828037656643,
0.018789486618923344, 0.0007322518664444671, 0.04376425859874745,
8.503425743572844e-05
]
energy = solver.simulate(mol)
self.assertAlmostEqual(energy, -1.1478300615818977, delta=1e-3)
def test_h2_321g(self):
""" Test the converged energy of VQE with initial variational parameters
provided by the user """
mol = gto.Mole()
mol.atom = H2
mol.basis = "3-21g"
mol.charge = 0
mol.spin = 0
mol.build()
solver = VQESolver()
solver.hardware_backend_type = QiskitParametricSolver
solver.ansatz_type = QiskitParametricSolver.Ansatze.UCCSD
solver.initial_var_params = [
-0.01039529, -0.04685435, -0.01858744, -0.01118045, -0.04674074,
-0.01848484, -0.12702138, -0.0222594, 0.04799664, -0.02237422,
-0.04972733, 0.01266251, 0.04764409, 0.01265669, -0.06169727
]
energy = solver.simulate(mol)
self.assertAlmostEqual(energy, -1.1478300615818977, delta=1e-3)