def test_uccsd_singlet_builds(self):
"""Test specific builds of the UCCSD singlet operator"""
# Build 1
n_orbitals = 4
n_electrons = 2
n_params = uccsd_singlet_paramsize(n_orbitals, n_electrons)
self.assertEqual(n_params, 2)
initial_amplitudes = [1., 2.]
generator = uccsd_singlet_generator(initial_amplitudes,
n_orbitals,
n_electrons)
test_generator = (FermionOperator("2^ 0", 1.) +
FermionOperator("0^ 2", -1.) +
FermionOperator("3^ 1", 1.) +
FermionOperator("1^ 3", -1.) +
FermionOperator("2^ 0 3^ 1", 4.) +
FermionOperator("1^ 3 0^ 2", -4.))
self.assertEqual(normal_ordered(test_generator),
normal_ordered(generator))
# Build 2
n_orbitals = 6
n_electrons = 2
n_params = uccsd_singlet_paramsize(n_orbitals, n_electrons)
self.assertEqual(n_params, 5)
initial_amplitudes = numpy.arange(1, n_params + 1, dtype=float)
generator = uccsd_singlet_generator(initial_amplitudes,
n_orbitals,
n_electrons)
test_generator = (FermionOperator("2^ 0", 1.) +
FermionOperator("0^ 2", -1) +
FermionOperator("3^ 1", 1.) +
FermionOperator("1^ 3", -1.) +
FermionOperator("4^ 0", 2.) +
FermionOperator("0^ 4", -2) +
FermionOperator("5^ 1", 2.) +
FermionOperator("1^ 5", -2.) +
FermionOperator("2^ 0 3^ 1", 6.) +
FermionOperator("1^ 3 0^ 2", -6.) +
FermionOperator("4^ 0 5^ 1", 8.) +
FermionOperator("1^ 5 0^ 4", -8.) +
FermionOperator("2^ 0 5^ 1", 5.) +
FermionOperator("1^ 5 0^ 2", -5.) +
FermionOperator("4^ 0 3^ 1", 5.) +
FermionOperator("1^ 3 0^ 4", -5.) +
FermionOperator("2^ 0 4^ 0", 5.) +
FermionOperator("0^ 4 0^ 2", -5.) +
FermionOperator("3^ 1 5^ 1", 5.) +
FermionOperator("1^ 5 1^ 3", -5.))
self.assertEqual(normal_ordered(test_generator),
normal_ordered(generator))
def test_uccsd_singlet_anti_hermitian(self):
"""Test that the singlet version is anti-Hermitian"""
test_orbitals = 8
test_electrons = 4
packed_amplitude_size = uccsd_singlet_paramsize(
test_orbitals, test_electrons)
packed_amplitudes = randn(int(packed_amplitude_size))
generator = uccsd_singlet_generator(packed_amplitudes, test_orbitals,
test_electrons)
conj_generator = hermitian_conjugated(generator)
self.assertEqual(generator, -1. * conj_generator)
def test_uccsd_singlet_symmetries(self):
"""Test that the singlet generator has the correct symmetries."""
test_orbitals = 8
test_electrons = 4
packed_amplitude_size = uccsd_singlet_paramsize(
test_orbitals, test_electrons)
packed_amplitudes = randn(int(packed_amplitude_size))
generator = uccsd_singlet_generator(packed_amplitudes, test_orbitals,
test_electrons)
# Construct symmetry operators
sz = sz_operator(test_orbitals)
s_squared = s_squared_operator(test_orbitals)
# Check the symmetries
comm_sz = normal_ordered(commutator(generator, sz))
comm_s_squared = normal_ordered(commutator(generator, s_squared))
zero = FermionOperator()
self.assertEqual(comm_sz, zero)
self.assertEqual(comm_s_squared, zero)
def test_value_error_for_odd_n_qubits(self):
# Pass odd n_qubits to singlet generators
with self.assertRaises(ValueError):
_ = uccsd_singlet_paramsize(3, 4)
def test_exceptions(self):
# Pass odd n_qubits to singlet generators
with self.assertRaises(ValueError):
_ = uccsd_singlet_paramsize(3, 4)
with self.assertRaises(ValueError):
_ = uccsd_singlet_generator([1.], 3, 4)
