def test_init_sparse_label(self, labels, pre_processing):
"""Test __init__ with sparse label"""
dense_label, sparse_label = labels
fer_op = FermionicOp(pre_processing(sparse_label),
register_length=len(dense_label))
targ = FermionicOp(dense_label)
self.assertFermionEqual(fer_op, targ)
def test_matmul(self, label1, label2):
"""Test matrix multiplication"""
fer_op = FermionicOp(label1) @ FermionicOp(label2)
mapping = {
"II": "I",
"I+": "+",
"I-": "-",
"IN": "N",
"IE": "E",
"+I": "+",
"++": 0,
"+-": "N",
"+N": 0,
"+E": "+",
"-I": "-",
"-+": "E",
"--": 0,
"-N": "-",
"-E": 0,
"NI": "N",
"N+": "+",
"N-": 0,
"NN": "N",
"NE": 0,
"EI": "E",
"E+": 0,
"E-": "-",
"EN": 0,
"EE": "E",
}
result = mapping[label1 + label2]
expected = [(result, 1)] if result != 0 else [("I", 0)]
self.assertListEqual(fer_op.to_list(), expected)
def _create_base_op_from_labels(coeff, length: int, coeffs_with_ops) -> FermionicOp:
label = ['I'] * length
base_op = coeff * FermionicOp(''.join(label))
for i, op in coeffs_with_ops:
label_i = label.copy()
label_i[i] = op
base_op @= FermionicOp(''.join(label_i))
return base_op
def test_mul(self):
"""Test __mul__, and __rmul__"""
fer_op = FermionicOp("+-") * 2
self.assertEqual(fer_op.to_list(), [("+-", 2)])
fer_op = (2 + 1j) * FermionicOp([("+N", 3), ("E-", 1)])
self.assertEqual(fer_op.to_list(), [("+N", (6 + 3j)),
("E-", (2 + 1j))])
def test_add(self):
"""Test __add__"""
fer_op = 3 * FermionicOp("+N") + FermionicOp("E-")
self.assertListEqual(fer_op.to_list(), [("+N", 3), ("E-", 1)])
fer_op = sum(
FermionicOp(label) for label in ['NIII', 'INII', 'IINI', 'IIIN'])
self.assertListEqual(fer_op.to_list(), [('NIII', 1), ('INII', 1),
('IINI', 1), ('IIIN', 1)])
def test_init_multiple_digits(self):
"""Test __init__ for sparse label with multiple digits"""
actual = FermionicOp([("-_2 +_10", 1 + 2j), ("-_12", 56)],
register_length=13)
desired = [
("II-IIIIIII+II", 1 + 2j),
("IIIIIIIIIIII-", 56),
]
self.assertListEqual(actual.to_list(), desired)
def test_add(self):
"""Test __add__"""
fer_op = 3 * FermionicOp("+N") + FermionicOp("E-")
targ = FermionicOp([("+N", 3), ("E-", 1)])
self.assertFermionEqual(fer_op, targ)
fer_op = sum(
FermionicOp(label) for label in ["NIII", "INII", "IINI", "IIIN"])
targ = FermionicOp([("NIII", 1), ("INII", 1), ("IINI", 1),
("IIIN", 1)])
self.assertFermionEqual(fer_op, targ)
def test_mul(self):
"""Test __mul__, and __rmul__"""
with self.subTest("rightmul"):
fer_op = FermionicOp("+-") * 2
targ = FermionicOp([("+-", 2)])
self.assertFermionEqual(fer_op, targ)
with self.subTest("left mul"):
fer_op = (2 + 1j) * FermionicOp([("+N", 3), ("E-", 1)])
targ = FermionicOp([("+N", (6 + 3j)), ("E-", (2 + 1j))])
self.assertFermionEqual(fer_op, targ)
def test_adjoint(self):
"""Test adjoint method and dagger property"""
with self.subTest("adjoint"):
fer_op = ~FermionicOp([("+N", 3), ("N-", 1), ("--", 2 + 4j)])
targ = FermionicOp([("-N", 3), ("N+", 1), ("++", (-2 + 4j))])
self.assertFermionEqual(fer_op, targ)
with self.subTest("dagger"):
fer_op = FermionicOp([("+-", 1), ("II", 2j)]).dagger
targ = FermionicOp([("-+", -1), ("II", -2j)])
self.assertFermionEqual(fer_op, targ)
def test_reduce(self):
"""Test reduce"""
fer_op = FermionicOp("N") + FermionicOp("E") + FermionicOp("N")
reduced_op = fer_op.reduce()
self.assertSetEqual(frozenset(reduced_op.to_list()),
frozenset([("N", 2), ("E", 1)]))
fer_op = FermionicOp(("+", 1)) + FermionicOp(("-", 1j)) + FermionicOp(
("+", 1j))
reduced_op = fer_op.reduce()
self.assertSetEqual(frozenset(reduced_op.to_list()),
frozenset([("+", 1 + 1j), ("-", 1j)]))
def test_matmul_multi(self):
"""Test matrix multiplication"""
fer_op = FermionicOp("+-") @ FermionicOp("-I")
self.assertListEqual(fer_op.to_list(), [("N-", -1)])
fer_op = (FermionicOp("+N") + FermionicOp("E-")) @ (FermionicOp("II") +
FermionicOp("-+"))
self.assertListEqual(fer_op.to_list(), [("+N", 1), ("N+", 1),
("E-", 1), ("-E", -1)])
def test_matmul_multi(self):
"""Test matrix multiplication"""
with self.subTest("single matmul"):
fer_op = FermionicOp("+-") @ FermionicOp("-I")
targ = FermionicOp([("N-", -1)])
self.assertFermionEqual(fer_op, targ)
with self.subTest("multi matmul"):
fer_op = FermionicOp("+-") @ FermionicOp("-I")
fer_op = (FermionicOp("+N") + FermionicOp("E-")) @ (
FermionicOp("II") + FermionicOp("-+"))
targ = FermionicOp([("+N", 1), ("N+", 1), ("E-", 1), ("-E", -1)])
self.assertFermionEqual(fer_op, targ)
def test_adjoint(self):
"""Test adjoint method and dagger property"""
fer_op = FermionicOp([("+N", 3), ("N-", 1), ("--", 2 + 4j)]).adjoint()
self.assertListEqual(fer_op.to_list(), [("-N", 3), ("N+", 1),
("++", (-2 + 4j))])
fer_op = FermionicOp([("+-", 1), ("II", 2j)]).dagger
self.assertListEqual(fer_op.to_list(), [('-+', -1), ('II', -2j)])
def _build_ferm_op_helper(one_body_integrals: np.ndarray,
two_body_integrals: np.ndarray) -> FermionicOp:
one_body_base_ops_labels = _create_one_body_base_ops(one_body_integrals)
two_body_base_ops_labels = _create_two_body_base_ops(
two_body_integrals) if two_body_integrals is not None else []
base_ops_labels = one_body_base_ops_labels + two_body_base_ops_labels
initial_label_with_ceoff = ('I' * len(one_body_integrals), 0)
# TODO the initial label should be eliminated once QMolecule is refactored (currently
# has_dipole_integrals() checks for None only but zero-matrices happen instead of None and
# initial labels prevents from an empty labels list when building a FermionicOp)
base_ops_labels.append(initial_label_with_ceoff)
fermionic_op = FermionicOp(base_ops_labels)
return fermionic_op
def test_pow(self):
"""Test __pow__"""
with self.subTest("square trivial"):
fer_op = FermionicOp([("+N", 3), ("E-", 1)])**2
targ = FermionicOp([("II", 0)])
self.assertFermionEqual(fer_op, targ)
with self.subTest("square nontrivial"):
fer_op = FermionicOp([("+N", 3), ("N-", 1)])**2
targ = FermionicOp([("+-", -3)])
self.assertFermionEqual(fer_op, targ)
with self.subTest("3rd power"):
fer_op = (3 * FermionicOp("IIII"))**3
targ = FermionicOp([("IIII", 27)])
self.assertFermionEqual(fer_op, targ)
with self.subTest("0th power"):
fer_op = FermionicOp([("+N", 3), ("E-", 1)])**0
targ = FermionicOp([("II", 1)])
self.assertFermionEqual(fer_op, targ)
def test_neg(self):
"""Test __neg__"""
fer_op = -FermionicOp("+N-EII")
self.assertListEqual(fer_op.to_list(), [("+N-EII", -1)])
def test_init_invalid(self):
"""Test invalid __init__"""
with self.assertRaises(QiskitNatureError):
FermionicOp("test")
def test_init_multiterm(self):
"""Test __init__ with multi terms"""
labels = [("N", 2), ("-", 3.14)]
self.assertListEqual(FermionicOp(labels).to_list(), labels)
def test_init_invalid_label(self):
"""Test __init__ with invalid label"""
with self.assertRaises(QiskitNatureError):
FermionicOp("INX")
with self.assertRaises(QiskitNatureError):
FermionicOp([("++", 1), ("EF", 1)])
def test_init(self, label, pre_processing):
"""Test __init__"""
fer_op = FermionicOp(pre_processing(label))
self.assertListEqual(fer_op.to_list(), [(label, 1)])
self.assertFermionEqual(eval(repr(fer_op)), fer_op) # pylint: disable=eval-used
def test_sub(self):
"""Test __sub__"""
fer_op = 3 * FermionicOp("++") - 2 * FermionicOp("--")
self.assertListEqual(fer_op.to_list(), [("++", 3), ("--", -2)])
def test_pow(self):
"""Test __pow__"""
fer_op = FermionicOp([("+N", 3), ("E-", 1)])**2
self.assertListEqual(fer_op.to_list(), [("II", 0)])
fer_op = FermionicOp([("+N", 3), ("N-", 1)])**2
self.assertListEqual(fer_op.to_list(), [("+-", -3)])
fer_op = (3 * FermionicOp("IIII"))**3
self.assertListEqual(fer_op.to_list(), [("IIII", 27)])
fer_op = FermionicOp([("+N", 3), ("E-", 1)])**0
self.assertListEqual(fer_op.to_list(), [("II", 1)])
def test_div(self):
"""Test __truediv__"""
fer_op = FermionicOp([("+N", 3), ("E-", 1)]) / 3
targ = FermionicOp([("+N", 1.0), ("E-", 1 / 3)])
self.assertFermionEqual(fer_op, targ)
def test_init_invalid_label(self, label, register_length):
"""Test __init__ with invalid label"""
with self.assertRaises(ValueError):
FermionicOp(label, register_length=register_length)
def test_neg(self):
"""Test __neg__"""
fer_op = -FermionicOp("+N-EII")
targ = FermionicOp([("+N-EII", -1)])
self.assertFermionEqual(fer_op, targ)
def test_div(self):
"""Test __truediv__"""
fer_op = FermionicOp([("+N", 3), ("E-", 1)]) / 3
self.assertEqual(fer_op.to_list(), [("+N", 1.0),
("E-", 0.3333333333333333)])
def test_sub(self):
"""Test __sub__"""
fer_op = 3 * FermionicOp("++") - 2 * FermionicOp("--")
targ = FermionicOp([("++", 3), ("--", -2)])
self.assertFermionEqual(fer_op, targ)
def test_reduce(self):
"""Test reduce"""
with self.subTest("reduce integer"):
fer_op = FermionicOp("N") + FermionicOp("E") + FermionicOp("N")
reduced_op = fer_op.reduce()
targ = FermionicOp([("N", 2), ("E", 1)])
self.assertFermionEqual(reduced_op, targ)
with self.subTest("reduce complex"):
fer_op = FermionicOp(
"+") + 1j * FermionicOp("-") + 1j * FermionicOp("+")
reduced_op = fer_op.reduce()
targ = FermionicOp([("+", 1 + 1j), ("-", 1j)])
self.assertFermionEqual(reduced_op, targ)
def test_init(self, label):
"""Test __init__"""
self.assertListEqual(FermionicOp(label).to_list(), [(label, 1)])
def assertFermionEqual(self, first: FermionicOp, second: FermionicOp):
"""Fail if two FermionicOps are different.
Note that this equality check is approximated since the true equality check is costly.
"""
self.assertSetEqual(frozenset(first.to_list()),
frozenset(second.to_list()))