def test_integration_jellium_hamiltonian_with_negation(self):
hamiltonian = normal_ordered(
jellium_model(Grid(2, 3, 1.), plane_wave=False))
part_a = FermionOperator.zero()
part_b = FermionOperator.zero()
add_to_a_or_b = 0 # add to a if 0; add to b if 1
for term, coeff in hamiltonian.terms.items():
# Partition terms in the Hamiltonian into part_a or part_b
if add_to_a_or_b:
part_a += FermionOperator(term, coeff)
else:
part_b += FermionOperator(term, coeff)
add_to_a_or_b ^= 1
reference = normal_ordered(commutator(part_a, part_b))
result = commutator_ordered_diagonal_coulomb_with_two_body_operator(
part_a, part_b)
self.assertTrue(result.isclose(reference))
negative = commutator_ordered_diagonal_coulomb_with_two_body_operator(
part_b, part_a)
result += negative
self.assertTrue(result.isclose(FermionOperator.zero()))
def test_zero_hamiltonian(self):
potential_terms, kinetic_terms = (
diagonal_coulomb_potential_and_kinetic_terms_as_arrays(
FermionOperator.zero()))
self.assertListEqual(list(potential_terms), [])
self.assertListEqual(list(kinetic_terms), [])
def test_commutator(self):
operator_a = (
FermionOperator('0^ 0', 0.3) + FermionOperator('1^ 1', 0.1j) +
FermionOperator('1^ 0^ 1 0', -0.2) + FermionOperator('1^ 3') +
FermionOperator('3^ 0') + FermionOperator('3^ 2', 0.017) -
FermionOperator('2^ 3', 1.99) + FermionOperator('3^ 1^ 3 1', .09) +
FermionOperator('2^ 0^ 2 0', .126j) +
FermionOperator('4^ 2^ 4 2') + FermionOperator('3^ 0^ 3 0'))
operator_b = (
FermionOperator('3^ 1', 0.7) + FermionOperator('1^ 3', -9.) +
FermionOperator('1^ 0^ 3 0', 0.1) -
FermionOperator('3^ 0^ 1 0', 0.11) + FermionOperator('3^ 2^ 3 2') +
FermionOperator('3^ 1^ 3 1', -1.37) +
FermionOperator('4^ 2^ 4 2') + FermionOperator('4^ 1^ 4 1') +
FermionOperator('1^ 0^ 4 0', 16.7) +
FermionOperator('1^ 0^ 4 3', 1.67) +
FermionOperator('4^ 3^ 5 2', 1.789j) +
FermionOperator('6^ 5^ 4 1', -11.789j))
reference = normal_ordered(commutator(operator_a, operator_b))
result = commutator_ordered_diagonal_coulomb_with_two_body_operator(
operator_a, operator_b)
diff = result - reference
self.assertTrue(diff.isclose(FermionOperator.zero()))
def test_simple_hamiltonian(self):
hamiltonian = (FermionOperator('3^ 1^ 3 1') +
FermionOperator('1^ 1') - FermionOperator('1^ 2') -
FermionOperator('2^ 1'))
potential_terms, kinetic_terms = (
diagonal_coulomb_potential_and_kinetic_terms_as_arrays(
hamiltonian))
potential = sum(potential_terms, FermionOperator.zero())
kinetic = sum(kinetic_terms, FermionOperator.zero())
self.assertEqual(potential, (FermionOperator('1^ 1') +
FermionOperator('3^ 1^ 3 1')))
self.assertEqual(kinetic, (-FermionOperator('1^ 2') -
FermionOperator('2^ 1')))
def test_add_to_existing_result(self):
prior_terms = FermionOperator('0^ 1')
operator_a = FermionOperator('2^ 1')
operator_b = FermionOperator('0^ 2')
commutator_ordered_diagonal_coulomb_with_two_body_operator(
operator_a, operator_b, prior_terms=prior_terms)
self.assertTrue(prior_terms.isclose(FermionOperator.zero()))
def benchmark_commutator_diagonal_coulomb_operators_2D_spinless_jellium(
side_length):
"""Test speed of computing commutators using specialized functions.
Args:
side_length: The side length of the 2D jellium grid. There are
side_length ** 2 qubits, and O(side_length ** 4) terms in the
Hamiltonian.
Returns:
runtime_commutator: The time it takes to compute a commutator, after
partitioning the terms and normal ordering, using the regular
commutator function.
runtime_diagonal_commutator: The time it takes to compute the same
commutator using methods restricted to diagonal Coulomb operators.
"""
hamiltonian = normal_ordered(
jellium_model(Grid(2, side_length, 1.), plane_wave=False))
part_a = FermionOperator.zero()
part_b = FermionOperator.zero()
add_to_a_or_b = 0 # add to a if 0; add to b if 1
for term, coeff in hamiltonian.terms.items():
# Partition terms in the Hamiltonian into part_a or part_b
if add_to_a_or_b:
part_a += FermionOperator(term, coeff)
else:
part_b += FermionOperator(term, coeff)
add_to_a_or_b ^= 1
start = time.time()
_ = normal_ordered(commutator(part_a, part_b))
end = time.time()
runtime_commutator = end - start
start = time.time()
_ = commutator_ordered_diagonal_coulomb_with_two_body_operator(
part_a, part_b)
end = time.time()
runtime_diagonal_commutator = end - start
return runtime_commutator, runtime_diagonal_commutator
def diagonal_coulomb_potential_and_kinetic_terms_as_arrays(hamiltonian):
"""Give the potential and kinetic terms of a diagonal Coulomb Hamiltonian
as arrays.
Args:
hamiltonian (FermionOperator): The diagonal Coulomb Hamiltonian to
separate the potential and kinetic terms
for. Identity is arbitrarily chosen
to be part of the potential.
Returns:
Tuple of (potential_terms, kinetic_terms). Both elements of the tuple
are numpy arrays of FermionOperators.
"""
if not isinstance(hamiltonian, FermionOperator):
try:
hamiltonian = normal_ordered(get_fermion_operator(hamiltonian))
except TypeError:
raise TypeError('hamiltonian must be either a FermionOperator '
'or DiagonalCoulombHamiltonian.')
potential = FermionOperator.zero()
kinetic = FermionOperator.zero()
for term, coeff in iteritems(hamiltonian.terms):
acted = set(term[i][0] for i in range(len(term)))
if len(acted) == len(term) / 2:
potential += FermionOperator(term, coeff)
else:
kinetic += FermionOperator(term, coeff)
potential_terms = numpy.array([
FermionOperator(term, coeff)
for term, coeff in iteritems(potential.terms)
])
kinetic_terms = numpy.array([
FermionOperator(term, coeff)
for term, coeff in iteritems(kinetic.terms)
])
return (potential_terms, kinetic_terms)
def test_diagonal_coulomb_hamiltonian_class(self):
hamiltonian = DiagonalCoulombHamiltonian(
numpy.array([[1, 1], [1, 1]], dtype=float),
numpy.array([[0, 1], [1, 0]], dtype=float),
constant=2.3)
potential_terms, kinetic_terms = (
diagonal_coulomb_potential_and_kinetic_terms_as_arrays(
hamiltonian))
potential = sum(potential_terms, FermionOperator.zero())
kinetic = sum(kinetic_terms, FermionOperator.zero())
expected_potential = (2.3 * FermionOperator.identity() +
FermionOperator('0^ 0') +
FermionOperator('1^ 1') -
FermionOperator('1^ 0^ 1 0', 2.0))
expected_kinetic = FermionOperator('0^ 1') + FermionOperator('1^ 0')
self.assertEqual(potential, expected_potential)
self.assertEqual(kinetic, expected_kinetic)
def test_split_operator_error_operator_VT_order_against_definition(self):
hamiltonian = (normal_ordered(fermi_hubbard(3, 3, 1., 4.0)) -
2.3 * FermionOperator.identity())
potential_terms, kinetic_terms = (
diagonal_coulomb_potential_and_kinetic_terms_as_arrays(
hamiltonian))
potential = sum(potential_terms, FermionOperator.zero())
kinetic = sum(kinetic_terms, FermionOperator.zero())
error_operator = (
split_operator_trotter_error_operator_diagonal_two_body(
hamiltonian, order='V+T'))
# V-then-T ordered double commutators: [V, [T, V]] + [T, [T, V]] / 2
inner_commutator = normal_ordered(commutator(kinetic, potential))
error_operator_definition = normal_ordered(
commutator(potential, inner_commutator))
error_operator_definition += normal_ordered(
commutator(kinetic, inner_commutator)) / 2.0
error_operator_definition /= 12.0
self.assertEqual(error_operator, error_operator_definition)
def test_jellium_hamiltonian_correctly_broken_up(self):
grid = Grid(2, 3, 1.)
hamiltonian = jellium_model(grid, spinless=True, plane_wave=False)
potential_terms, kinetic_terms = (
diagonal_coulomb_potential_and_kinetic_terms_as_arrays(
hamiltonian))
potential = sum(potential_terms, FermionOperator.zero())
kinetic = sum(kinetic_terms, FermionOperator.zero())
true_potential = dual_basis_jellium_model(grid, spinless=True,
kinetic=False)
true_kinetic = dual_basis_jellium_model(grid, spinless=True,
potential=False)
for i in range(count_qubits(true_kinetic)):
coeff = true_kinetic.terms.get(((i, 1), (i, 0)))
if coeff:
true_kinetic -= FermionOperator(((i, 1), (i, 0)), coeff)
true_potential += FermionOperator(((i, 1), (i, 0)), coeff)
self.assertEqual(potential, true_potential)
self.assertEqual(kinetic, true_kinetic)
def test_warning_on_bad_input_first_arg(self):
with warnings.catch_warnings(record=True) as w:
operator_a = FermionOperator('4^ 3^ 2 1')
operator_b = FermionOperator('3^ 2^ 3 2')
reference = normal_ordered(commutator(operator_a, operator_b))
result = (
commutator_ordered_diagonal_coulomb_with_two_body_operator(
operator_a, operator_b))
self.assertTrue(len(w) == 1)
self.assertIn('Defaulted to standard commutator evaluation',
str(w[-1].message))
# Result should still be correct in this case.
diff = result - reference
self.assertTrue(diff.isclose(FermionOperator.zero()))
def test_hubbard_trotter_error_matches_low_depth_trotter_error(self):
hamiltonian = normal_ordered(fermi_hubbard(3, 3, 1., 2.3))
error_operator = (
fermionic_swap_trotter_error_operator_diagonal_two_body(
hamiltonian))
error_operator.compress()
# Unpack result into terms, indices they act on, and whether
# they're hopping operators.
result = simulation_ordered_grouped_low_depth_terms_with_info(
hamiltonian)
terms, indices, is_hopping = result
old_error_operator = low_depth_second_order_trotter_error_operator(
terms, indices, is_hopping, jellium_only=True)
old_error_operator -= error_operator
self.assertEqual(old_error_operator, FermionOperator.zero())
def test_1D_jellium_trotter_error_matches_low_depth_trotter_error(self):
hamiltonian = normal_ordered(jellium_model(
hypercube_grid_with_given_wigner_seitz_radius_and_filling(
1, 5, wigner_seitz_radius=10.,
spinless=True), spinless=True, plane_wave=False))
error_operator = (
fermionic_swap_trotter_error_operator_diagonal_two_body(
hamiltonian))
error_operator.compress()
# Unpack result into terms, indices they act on, and whether
# they're hopping operators.
result = simulation_ordered_grouped_low_depth_terms_with_info(
hamiltonian)
terms, indices, is_hopping = result
old_error_operator = low_depth_second_order_trotter_error_operator(
terms, indices, is_hopping, jellium_only=True)
old_error_operator -= error_operator
self.assertEqual(old_error_operator, FermionOperator.zero())
def fermionic_swap_trotter_error_operator_diagonal_two_body(hamiltonian):
"""Compute the fermionic swap network Trotter error of a diagonal
two-body Hamiltonian.
Args:
hamiltonian (FermionOperator): The diagonal Coulomb Hamiltonian to
compute the Trotter error for.
Returns:
error_operator: The second-order Trotter error operator.
Notes:
Follows Eq 9 of Poulin et al., arXiv:1406.4920, applied to the
Trotter step detailed in Kivlichan et al., arxiv:1711.04789.
"""
single_terms = numpy.array(
simulation_ordered_grouped_low_depth_terms_with_info(hamiltonian)[0])
# Cache the halved terms for use in the second commutator.
halved_single_terms = single_terms / 2.0
term_mode_mask = bit_mask_of_modes_acted_on_by_fermionic_terms(
single_terms, count_qubits(hamiltonian))
error_operator = FermionOperator.zero()
for beta, term_beta in enumerate(single_terms):
modes_acted_on_by_term_beta = set()
for beta_action in term_beta.terms:
modes_acted_on_by_term_beta.update(
set(operator[0] for operator in beta_action))
beta_mode_mask = numpy.logical_or.reduce(
[term_mode_mask[mode] for mode in modes_acted_on_by_term_beta])
# alpha_prime indices that could have a nonzero commutator, i.e.
# there's overlap between the modes the corresponding terms act on.
valid_alpha_primes = numpy.where(beta_mode_mask)[0]
# Only alpha_prime < beta enters the error operator; filter for this.
valid_alpha_primes = valid_alpha_primes[valid_alpha_primes < beta]
for alpha_prime in valid_alpha_primes:
term_alpha_prime = single_terms[alpha_prime]
inner_commutator_term = (
commutator_ordered_diagonal_coulomb_with_two_body_operator(
term_beta, term_alpha_prime))
modes_acted_on_by_inner_commutator = set()
for inner_commutator_action in inner_commutator_term.terms:
modes_acted_on_by_inner_commutator.update(
set(operator[0] for operator in inner_commutator_action))
# If the inner commutator has no action, the commutator is zero.
if not modes_acted_on_by_inner_commutator:
continue
inner_commutator_mask = numpy.logical_or.reduce([
term_mode_mask[mode]
for mode in modes_acted_on_by_inner_commutator
])
# alpha indices that could have a nonzero commutator.
valid_alphas = numpy.where(inner_commutator_mask)[0]
# Filter so alpha <= beta in the double commutator.
valid_alphas = valid_alphas[valid_alphas <= beta]
for alpha in valid_alphas:
# If alpha = beta, only use half the term.
if alpha != beta:
outer_term_alpha = single_terms[alpha]
else:
outer_term_alpha = halved_single_terms[alpha]
# Add the partial double commutator to the error operator.
commutator_ordered_diagonal_coulomb_with_two_body_operator(
outer_term_alpha,
inner_commutator_term,
prior_terms=error_operator)
# Divide by 12 to match the error operator definition.
error_operator /= 12.0
return error_operator
def split_operator_trotter_error_operator_diagonal_two_body(
hamiltonian, order):
"""Compute the split-operator Trotter error of a diagonal two-body
Hamiltonian.
Args:
hamiltonian (FermionOperator): The diagonal Coulomb Hamiltonian to
compute the Trotter error for.
order (str): Whether to simulate the split-operator Trotter step
with the kinetic energy T first (order='T+V') or with
the potential energy V first (order='V+T').
Returns:
error_operator: The second-order Trotter error operator.
Notes:
The second-order split-operator Trotter error is calculated from the
double commutator [T, [V, T]] + [V, [V, T]] / 2 when T is simulated
before V (i.e. exp(-iTt/2) exp(-iVt) exp(-iTt/2)), and from the
double commutator [V, [T, V]] + [T, [T, V]] / 2 when V is simulated
before T, following Equation 9 of "The Trotter Step Size Required for
Accurate Quantum Simulation of Quantum Chemistry" by Poulin et al.
The Trotter error operator is then obtained by dividing by 12.
"""
n_qubits = count_qubits(hamiltonian)
potential_terms, kinetic_terms = (
diagonal_coulomb_potential_and_kinetic_terms_as_arrays(hamiltonian))
# Cache halved potential and kinetic terms for the second commutator.
halved_potential_terms = potential_terms / 2.0
halved_kinetic_terms = kinetic_terms / 2.0
# Assign the outer term of the second commutator based on the ordering.
outer_potential_terms = (halved_potential_terms
if order == 'T+V' else potential_terms)
outer_kinetic_terms = (halved_kinetic_terms
if order == 'V+T' else kinetic_terms)
potential_mask = bit_mask_of_modes_acted_on_by_fermionic_terms(
potential_terms, n_qubits)
kinetic_mask = bit_mask_of_modes_acted_on_by_fermionic_terms(
kinetic_terms, n_qubits)
error_operator = FermionOperator.zero()
for potential_term in potential_terms:
modes_acted_on_by_potential_term = set()
for potential_term_action in potential_term.terms:
modes_acted_on_by_potential_term.update(
set(operator[0] for operator in potential_term_action))
if not modes_acted_on_by_potential_term:
continue
potential_term_mode_mask = numpy.logical_or.reduce(
[kinetic_mask[mode] for mode in modes_acted_on_by_potential_term])
for kinetic_term in kinetic_terms[potential_term_mode_mask]:
inner_commutator_term = (
commutator_ordered_diagonal_coulomb_with_two_body_operator(
potential_term, kinetic_term))
modes_acted_on_by_inner_commutator = set()
for inner_commutator_action in inner_commutator_term.terms:
modes_acted_on_by_inner_commutator.update(
set(operator[0] for operator in inner_commutator_action))
if not modes_acted_on_by_inner_commutator:
continue
inner_commutator_mode_mask = numpy.logical_or.reduce([
potential_mask[mode]
for mode in modes_acted_on_by_inner_commutator
])
# halved_potential_terms for T+V order, potential_terms for V+T
for outer_potential_term in outer_potential_terms[
inner_commutator_mode_mask]:
commutator_ordered_diagonal_coulomb_with_two_body_operator(
outer_potential_term,
inner_commutator_term,
prior_terms=error_operator)
inner_commutator_mode_mask = numpy.logical_or.reduce([
kinetic_mask[qubit]
for qubit in modes_acted_on_by_inner_commutator
])
# kinetic_terms for T+V order, halved_kinetic_terms for V+T
for outer_kinetic_term in outer_kinetic_terms[
inner_commutator_mode_mask]:
commutator_ordered_diagonal_coulomb_with_two_body_operator(
outer_kinetic_term,
inner_commutator_term,
prior_terms=error_operator)
# Divide by 12 to match the error operator definition.
# If order='V+T', also flip the sign to account for inner_commutator_term
# not flipping between the different orderings.
if order == 'T+V':
error_operator /= 12.0
else:
error_operator /= -12.0
return error_operator
def commutator_ordered_diagonal_coulomb_with_two_body_operator(
operator_a, operator_b, prior_terms=None):
"""Compute the commutator of two-body operators provided that both are
normal-ordered and that the first only has diagonal Coulomb interactions.
Args:
operator_a: The first FermionOperator argument of the commutator.
All terms must be normal-ordered, and furthermore either hopping
operators (i^ j) or diagonal Coulomb operators (i^ i or i^ j^ i j).
operator_b: The second FermionOperator argument of the commutator.
operator_b can be any arbitrary two-body operator.
prior_terms (optional): The initial FermionOperator to add to.
Returns:
The commutator, or the commutator added to prior_terms if provided.
Notes:
The function could be readily extended to the case of arbitrary
two-body operator_a given that operator_b has the desired form;
however, the extra check slows it down without desirable added utility.
"""
if prior_terms is None:
prior_terms = FermionOperator.zero()
for term_a in operator_a.terms:
coeff_a = operator_a.terms[term_a]
for term_b in operator_b.terms:
coeff_b = operator_b.terms[term_b]
coefficient = coeff_a * coeff_b
# If term_a == term_b the terms commute, nothing to add.
if term_a == term_b or not term_a or not term_b:
continue
# Case 1: both operators are two-body, operator_a is i^ j^ i j.
if (len(term_a) == len(term_b) == 4
and term_a[0][0] == term_a[2][0]
and term_a[1][0] == term_a[3][0]):
_commutator_two_body_diagonal_with_two_body(
term_a, term_b, coefficient, prior_terms)
# Case 2: commutator of a 1-body and a 2-body operator
elif (len(term_b) == 4
and len(term_a) == 2) or (len(term_a) == 4
and len(term_b) == 2):
_commutator_one_body_with_two_body(term_a, term_b, coefficient,
prior_terms)
# Case 3: both terms are one-body operators (both length 2)
elif len(term_a) == 2 and len(term_b) == 2:
_commutator_one_body_with_one_body(term_a, term_b, coefficient,
prior_terms)
# Final case (case 4): violation of the input promise. Still
# compute the commutator, but warn the user.
else:
warnings.warn('Defaulted to standard commutator evaluation '
'due to an out-of-spec operator.')
additional = FermionOperator.zero()
additional.terms[term_a + term_b] = coefficient
additional.terms[term_b + term_a] = -coefficient
additional = normal_ordered(additional)
prior_terms += additional
return prior_terms
def test_identity_masks_no_modes(self):
mask = bit_mask_of_modes_acted_on_by_fermionic_terms(
[FermionOperator.zero()], n_qubits=3)
self.assertTrue(numpy.array_equal(mask, numpy.zeros((3, 1))))