def test_normal_ordered(self):
"""test normal_ordered method"""
with self.subTest("Test for creation operator"):
with warnings.catch_warnings():
warnings.filterwarnings("ignore", category=UserWarning)
orig = FermionicOp("+")
fer_op = orig.normal_ordered()
targ = FermionicOp("+_0", display_format="sparse")
self.assertFermionEqual(fer_op, targ)
self.assertEqual(orig.display_format, "sparse")
with self.subTest("Test for annihilation operator"):
with warnings.catch_warnings():
warnings.filterwarnings("ignore", category=UserWarning)
orig = FermionicOp("-")
fer_op = orig.normal_ordered()
targ = FermionicOp("-_0", display_format="sparse")
self.assertFermionEqual(fer_op, targ)
self.assertEqual(orig.display_format, "sparse")
with self.subTest("Test for number operator"):
with warnings.catch_warnings():
warnings.filterwarnings("ignore", category=UserWarning)
orig = FermionicOp("N")
fer_op = orig.normal_ordered()
targ = FermionicOp("+_0 -_0", display_format="sparse")
self.assertFermionEqual(fer_op, targ)
self.assertEqual(orig.display_format, "sparse")
with self.subTest("Test for empty operator"):
with warnings.catch_warnings():
warnings.filterwarnings("ignore", category=UserWarning)
orig = FermionicOp("E")
fer_op = orig.normal_ordered()
targ = FermionicOp([("", 1), ("+_0 -_0", -1)],
display_format="sparse")
self.assertFermionEqual(fer_op, targ)
self.assertEqual(orig.display_format, "sparse")
with self.subTest("Test for multiple operators 1"):
with warnings.catch_warnings():
warnings.filterwarnings("ignore", category=UserWarning)
orig = FermionicOp("-+")
fer_op = orig.normal_ordered()
targ = FermionicOp([("-_0 +_1", 1)], display_format="sparse")
self.assertFermionEqual(fer_op, targ)
self.assertEqual(orig.display_format, "sparse")
with self.subTest("Test for multiple operators 2"):
with warnings.catch_warnings():
warnings.filterwarnings("ignore", category=UserWarning)
orig = 3 * FermionicOp("E+-")
fer_op = orig.normal_ordered()
targ = FermionicOp([("+_1 -_2", 3), ("+_0 -_0 +_1 -_2", -3)],
display_format="sparse")
self.assertFermionEqual(fer_op, targ)
self.assertEqual(orig.display_format, "sparse")
with self.subTest("Test normal ordering simplifies"):
with warnings.catch_warnings():
warnings.filterwarnings("ignore", category=UserWarning)
orig = FermionicOp([("-_1 +_2", 3), ("+_2 -_1", -3)],
display_format="sparse")
fer_op = orig.normal_ordered()
expected = [((("-", 1), ("+", 2)), 6)]
self.assertEqual(fer_op._data, expected)
def test_h2(self):
"""Test H2 molecule"""
with self.subTest("Excitation edges 1"):
assert np.alltrue(
_bksf_edge_list_fermionic_op(
FermionicOp("+-+-", display_format="dense")) == np.array(
[[0, 1], [2, 3]]))
with self.subTest("Excitation edges 2"):
assert np.alltrue(
_bksf_edge_list_fermionic_op(
FermionicOp("+--+", display_format="dense")) == np.array(
[[0, 1], [3, 2]]))
## H2 from pyscf with sto-3g basis
h2_fop = FermionicOp(
[
("+-+-", (0.18128880821149607 + 0j)),
("+--+", (-0.18128880821149607 + 0j)),
("-++-", (-0.18128880821149607 + 0j)),
("-+-+", (0.18128880821149604 + 0j)),
("IIIN", (-0.4759487152209648 + 0j)),
("IINI", (-1.2524635735648986 + 0j)),
("IINN", (0.48217928821207245 + 0j)),
("INII", (-0.4759487152209648 + 0j)),
("ININ", (0.697393767423027 + 0j)),
("INNI", (0.6634680964235684 + 0j)),
("NIII", (-1.2524635735648986 + 0j)),
("NIIN", (0.6634680964235684 + 0j)),
("NINI", (0.6744887663568382 + 0j)),
("NNII", (0.48217928821207245 + 0j)),
],
display_format="dense",
)
expected_pauli_op = SparsePauliOp.from_list([
("IIII", (-0.8126179630230767 + 0j)),
("IIZZ", (0.17119774903432952 + 0j)),
("IYYI", (0.04532220205287402 + 0j)),
("IZIZ", (0.17119774903432955 + 0j)),
("IZZI", (0.34297063344496626 + 0j)),
("XIIX", (0.04532220205287402 + 0j)),
("YIIY", (0.04532220205287402 + 0j)),
("YZZY", (0.04532220205287402 + 0j)),
("ZIIZ", (0.3317340482117842 + 0j)),
("ZIZI", (-0.22278593040418454 + 0j)),
("ZXXZ", (0.04532220205287402 + 0j)),
("ZYYZ", (0.04532220205287402 + 0j)),
("ZZII", (-0.22278593040418454 + 0j)),
("ZZZZ", (0.24108964410603623 + 0j)),
])
pauli_sum_op = BravyiKitaevSuperFastMapper().map(h2_fop)
op1 = _sort_simplify(expected_pauli_op)
op2 = _sort_simplify(pauli_sum_op.primitive)
with self.subTest("Map H2 frome sto3g basis, number of terms"):
self.assertEqual(len(op1), len(op2))
with self.subTest("Map H2 frome sto3g basis result"):
self.assertEqual(op1, op2)
with self.subTest("Sparse FermionicOp input"):
h2_fop_sparse = h2_fop.normal_ordered()
pauli_sum_op_from_sparse = BravyiKitaevSuperFastMapper().map(
h2_fop_sparse)
op2_from_sparse = _sort_simplify(
pauli_sum_op_from_sparse.primitive)
self.assertEqual(op1, op2_from_sparse)
with self.subTest("Test accepting identity with zero coefficient"):
h2_fop_zero_term = h2_fop + FermionicOp([("IIII", 0.0)],
display_format="dense")
pauli_sum_op_extra = BravyiKitaevSuperFastMapper().map(
h2_fop_zero_term)
op3 = _sort_simplify(pauli_sum_op_extra.primitive)
self.assertEqual(op1, op3)
with self.subTest("Test zero FermiOp"):
fermi_op = FermionicOp([("++--", 0.0)], display_format="dense")
pauli_op = BravyiKitaevSuperFastMapper().map(fermi_op).primitive
x = np.array([], dtype="bool")
z = np.array([], dtype="bool")
expected_pauli_op = SparsePauliOp(PauliList.from_symplectic(x, z),
coeffs=[0.0])
self.assertEqual(pauli_op, expected_pauli_op)