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_tetra_ml_fci_no_mf(self):
mol = gto.Mole()
mol.atom = TETRA
mol.basis = "3-21g"
mol.charge = 0
mol.spin = 0
mol.build()
solver = DMETProblemDecomposition()
solver.electron_localization_method = meta_lowdin_localization
solver.electronic_structure_solver = CCSDSolver()
energy = solver.simulate(mol, [1,1,1,1,1,1,1,1])
self.assertAlmostEqual(energy, -153.1879732845, places=6)
def test_hring_ml_fci_no_mf(self):
mol = gto.Mole()
mol.atom = H10_RING
mol.basis = "3-21g"
mol.charge = 0
mol.spin = 0
mol.build()
solver = DMETProblemDecomposition()
solver.electron_localization_method = meta_lowdin_localization
solver.electronic_structure_solver = FCISolver()
energy = solver.simulate(mol, [1,1,1,1,1,1,1,1,1,1])
self.assertAlmostEqual(energy, -4.4989730244, places=6)
def test_incorrect_number_atoms(self):
"""Tests if the program raises the error when the number of
fragment sites is not equal to the number of atoms in the molecule."""
mol = gto.Mole()
mol.atom = H10_RING
mol.basis = "3-21g"
mol.charge = 0
mol.spin = 0
mol.build()
solver = DMETProblemDecomposition()
solver.electron_localization_method = meta_lowdin_localization
solver.electronic_structure_solver = FCISolver()
# The molecule has more atoms than this.
self.assertRaises(RuntimeError, solver.simulate, mol, [1, 1, 1, 1])
def test_h4ring_ml_fci_no_mf_minao(self):
""" Tests the result from DMET against a value from a reference
implementation with meta-lowdin localization and FCI solution to
fragments."""
mol = gto.Mole()
mol.atom = H4_RING
mol.basis = "minao"
mol.charge = 0
mol.spin = 0
mol.build()
solver = DMETProblemDecomposition()
solver.electron_localization_method = meta_lowdin_localization
solver.electronic_structure_solver = FCISolver()
energy = solver.simulate(mol, [1,1,1,1])
self.assertAlmostEqual(energy, -1.9916120594, places=4)
def test_h4ring_iao_ccsd_no_mf_321g(self):
""" Tests the result from DMET against a value from a reference
implementation with IAO localization, 3-21g basis, and CCSD solution to
fragments."""
mol = gto.Mole()
mol.atom = H4_RING
mol.basis = "3-21g"
mol.charge = 0
mol.spin = 0
mol.build()
solver = DMETProblemDecomposition()
solver.electron_localization_method = iao_localization
solver.electronic_structure_solver = CCSDSolver()
energy = solver.simulate(mol, [2,2])
self.assertAlmostEqual(energy, -2.0290205366, places=6)
def test_solver_mix(self):
"""Tests that solving with multiple solvers works.
With this simple system, we can assume that both CCSD and FCI can reach
chemical accuracy."""
mol = gto.Mole()
mol.atom = H4_RING
mol.basis = "3-21g"
mol.charge = 0
mol.spin = 0
mol.build()
solver = DMETProblemDecomposition()
solver.electron_localization_method = iao_localization
fci = FCISolver()
ccsd = CCSDSolver()
energy = solver.simulate(mol, [1, 1, 1, 1],
fragment_solvers=[fci, fci, ccsd, ccsd])
self.assertAlmostEqual(energy, -2.0284, places=4)
def test_incorrect_number_solvers(self):
"""Tests if the program raises the error when the number of
fragment sites is not equal to the number of solvers."""
mol = gto.Mole()
mol.atom = H10_RING
mol.basis = "3-21g"
mol.charge = 0
mol.spin = 0
mol.build()
solver = DMETProblemDecomposition()
self.assertRaises(RuntimeError,
solver.simulate,
mol, [2, 3, 2, 3],
fragment_solvers=[FCISolver()])
