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polynomial_tensor_test.py
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634 lines (556 loc) · 24 KB
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# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
"""Tests for polynomial_tensor.py."""
import unittest
import copy
import numpy
from openfermion.ops.representations import PolynomialTensor
from openfermion.transforms.opconversions import get_fermion_operator
from openfermion.circuits.slater_determinants_test import (
random_quadratic_hamiltonian)
class PolynomialTensorTest(unittest.TestCase):
def setUp(self):
self.n_qubits = 2
self.constant = 23.0
one_body_a = numpy.zeros((self.n_qubits, self.n_qubits))
two_body_a = numpy.zeros(
(self.n_qubits, self.n_qubits, self.n_qubits, self.n_qubits))
one_body_a[0, 1] = 2
one_body_a[1, 0] = 3
two_body_a[0, 1, 0, 1] = 4
two_body_a[1, 1, 0, 0] = 5
self.one_body_a = one_body_a
self.two_body_a = two_body_a
self.polynomial_tensor_a = PolynomialTensor({
(): self.constant,
(1, 0): one_body_a,
(1, 1, 0, 0): two_body_a
})
self.one_body_operand = numpy.zeros((self.n_qubits, self.n_qubits))
self.two_body_operand = numpy.zeros(
(self.n_qubits, self.n_qubits, self.n_qubits, self.n_qubits))
self.one_body_operand[0, 1] = 6
self.one_body_operand[1, 0] = 7
self.two_body_operand[0, 1, 0, 1] = 8
self.two_body_operand[1, 1, 0, 0] = 9
self.polynomial_tensor_operand = PolynomialTensor({
(1, 0):
self.one_body_operand,
(0, 0, 1, 1):
self.two_body_operand
})
self.polynomial_tensor_a_with_zeros = PolynomialTensor({
():
self.constant,
(1, 0):
one_body_a,
(1, 1, 0, 0):
two_body_a,
(1, 1, 0, 0, 0, 0):
numpy.zeros([self.n_qubits] * 6)
})
one_body_na = numpy.zeros((self.n_qubits, self.n_qubits))
two_body_na = numpy.zeros(
(self.n_qubits, self.n_qubits, self.n_qubits, self.n_qubits))
one_body_na[0, 1] = -2
one_body_na[1, 0] = -3
two_body_na[0, 1, 0, 1] = -4
two_body_na[1, 1, 0, 0] = -5
self.polynomial_tensor_na = PolynomialTensor({
(): -self.constant,
(1, 0): one_body_na,
(1, 1, 0, 0): two_body_na
})
one_body_b = numpy.zeros((self.n_qubits, self.n_qubits))
two_body_b = numpy.zeros(
(self.n_qubits, self.n_qubits, self.n_qubits, self.n_qubits))
one_body_b[0, 1] = 1
one_body_b[1, 0] = 2
two_body_b[0, 1, 0, 1] = 3
two_body_b[1, 0, 0, 1] = 4
self.polynomial_tensor_b = PolynomialTensor({
(): self.constant,
(1, 0): one_body_b,
(1, 1, 0, 0): two_body_b
})
one_body_ab = numpy.zeros((self.n_qubits, self.n_qubits))
two_body_ab = numpy.zeros(
(self.n_qubits, self.n_qubits, self.n_qubits, self.n_qubits))
one_body_ab[0, 1] = 3
one_body_ab[1, 0] = 5
two_body_ab[0, 1, 0, 1] = 7
two_body_ab[1, 0, 0, 1] = 4
two_body_ab[1, 1, 0, 0] = 5
self.polynomial_tensor_ab = PolynomialTensor({
(): 2.0 * self.constant,
(1, 0): one_body_ab,
(1, 1, 0, 0): two_body_ab
})
constant_axb = self.constant * self.constant
one_body_axb = numpy.zeros((self.n_qubits, self.n_qubits))
two_body_axb = numpy.zeros(
(self.n_qubits, self.n_qubits, self.n_qubits, self.n_qubits))
one_body_axb[0, 1] = 2
one_body_axb[1, 0] = 6
two_body_axb[0, 1, 0, 1] = 12
self.polynomial_tensor_axb = PolynomialTensor({
(): constant_axb,
(1, 0): one_body_axb,
(1, 1, 0, 0): two_body_axb
})
self.n_qubits_plus_one = self.n_qubits + 1
one_body_c = numpy.zeros(
(self.n_qubits_plus_one, self.n_qubits_plus_one))
two_body_c = numpy.zeros(
(self.n_qubits_plus_one, self.n_qubits_plus_one,
self.n_qubits_plus_one, self.n_qubits_plus_one))
one_body_c[0, 1] = 1
one_body_c[1, 0] = 2
two_body_c[0, 1, 0, 1] = 3
two_body_c[1, 0, 0, 1] = 4
self.polynomial_tensor_c = PolynomialTensor({
(): self.constant,
(1, 0): one_body_c,
(1, 1, 0, 0): two_body_c
})
one_body_hole = numpy.zeros((self.n_qubits, self.n_qubits))
two_body_hole = numpy.zeros(
(self.n_qubits, self.n_qubits, self.n_qubits, self.n_qubits))
one_body_hole[0, 1] = 2
one_body_hole[1, 0] = 3
two_body_hole[0, 1, 0, 1] = 4
two_body_hole[1, 1, 0, 0] = 5
self.polynomial_tensor_hole = PolynomialTensor({
():
self.constant,
(0, 1):
one_body_hole,
(0, 0, 1, 1):
two_body_hole
})
one_body_spinful = numpy.zeros((2 * self.n_qubits, 2 * self.n_qubits))
two_body_spinful = numpy.zeros((2 * self.n_qubits, 2 * self.n_qubits,
2 * self.n_qubits, 2 * self.n_qubits))
one_body_spinful[0, 1] = 2
one_body_spinful[1, 0] = 3
one_body_spinful[2, 3] = 6
one_body_spinful[3, 2] = 7
two_body_spinful[0, 1, 0, 1] = 4
two_body_spinful[1, 1, 0, 0] = 5
two_body_spinful[2, 1, 2, 3] = 8
two_body_spinful[3, 3, 2, 2] = 9
self.polynomial_tensor_spinful = PolynomialTensor({
():
self.constant,
(1, 0):
one_body_spinful,
(1, 1, 0, 0):
two_body_spinful
})
def test_set_n_body_tensors(self):
pt_temp = copy.deepcopy(self.polynomial_tensor_a)
pt_temp.n_body_tensors = {(): 3}
self.assertEqual(pt_temp.constant, 3)
def test_setitem_0body(self):
self.polynomial_tensor_a[()] = 1
self.assertEqual(self.polynomial_tensor_a.n_body_tensors[()], 1)
def test_setitem_1body(self):
expected_one_body_tensor = numpy.array([[0, 3], [2, 0]])
self.polynomial_tensor_a[(0, 1), (1, 0)] = 3
self.polynomial_tensor_a[(1, 1), (0, 0)] = 2
self.assertTrue(
numpy.allclose(self.polynomial_tensor_a.n_body_tensors[(1, 0)],
expected_one_body_tensor))
def test_getitem_1body(self):
self.assertEqual(self.polynomial_tensor_c[(0, 1), (1, 0)], 1)
self.assertEqual(self.polynomial_tensor_c[(1, 1), (0, 0)], 2)
def test_setitem_2body(self):
self.polynomial_tensor_a[(0, 1), (1, 1), (1, 0), (0, 0)] = 3
self.polynomial_tensor_a[(1, 1), (0, 1), (0, 0), (1, 0)] = 2
self.assertEqual(
self.polynomial_tensor_a.n_body_tensors[(1, 1, 0, 0)][0, 1, 1, 0],
3)
self.assertEqual(
self.polynomial_tensor_a.n_body_tensors[(1, 1, 0, 0)][1, 0, 0, 1],
2)
def test_getitem_2body(self):
self.assertEqual(
self.polynomial_tensor_c[(0, 1), (1, 1), (0, 0), (1, 0)], 3)
self.assertEqual(
self.polynomial_tensor_c[(1, 1), (0, 1), (0, 0), (1, 0)], 4)
def test_invalid_getitem_indexing(self):
with self.assertRaises(KeyError):
_ = self.polynomial_tensor_a[(0, 1), (1, 1), (0, 0)]
def test_invalid_setitem_indexing(self):
test_tensor = copy.deepcopy(self.polynomial_tensor_a)
with self.assertRaises(KeyError):
test_tensor[(0, 1), (1, 1), (0, 0)] = 5
def test_eq(self):
self.assertEqual(self.polynomial_tensor_a, self.polynomial_tensor_a)
self.assertNotEqual(self.polynomial_tensor_a,
self.polynomial_tensor_hole)
self.assertNotEqual(self.polynomial_tensor_a,
self.polynomial_tensor_spinful)
# OK to have different keys if arrays for differing keys are 0-arrays
self.assertEqual(self.polynomial_tensor_a,
self.polynomial_tensor_a_with_zeros)
self.assertEqual(self.polynomial_tensor_a_with_zeros,
self.polynomial_tensor_a)
def test_ne(self):
self.assertNotEqual(self.polynomial_tensor_a, self.polynomial_tensor_b)
def test_add(self):
new_tensor = self.polynomial_tensor_a + self.polynomial_tensor_b
self.assertEqual(new_tensor, self.polynomial_tensor_ab)
def test_radd(self):
new_tensor = 2 + self.polynomial_tensor_a
self.assertEqual(new_tensor.constant,
self.polynomial_tensor_a.constant + 2)
def test_sum_list(self):
new_tensor1 = self.polynomial_tensor_a + self.polynomial_tensor_b
new_tensor2 = sum([self.polynomial_tensor_a, self.polynomial_tensor_b])
self.assertEqual(new_tensor1, new_tensor2)
def test_rsub(self):
new_tensor = 2 - self.polynomial_tensor_a
self.assertEqual(new_tensor.constant,
2 - self.polynomial_tensor_a.constant)
new_tensor = new_tensor - 2
self.assertEqual(new_tensor, self.polynomial_tensor_a * -1)
def test_mod(self):
new_constant = 2.0
new_one_body = numpy.zeros_like(self.one_body_a)
new_one_body[0, 1] = 2
new_two_body = numpy.zeros_like(self.two_body_a)
new_two_body[0, 1, 0, 1] = 1
new_two_body[1, 1, 0, 0] = 2
new_tensor = PolynomialTensor({
(): new_constant,
(1, 0): new_one_body,
(1, 1, 0, 0): new_two_body
})
assert new_tensor == (self.polynomial_tensor_a % 3)
def test_iadd(self):
new_tensor = copy.deepcopy(self.polynomial_tensor_a)
new_tensor += self.polynomial_tensor_b
self.assertEqual(new_tensor, self.polynomial_tensor_ab)
def test_invalid_addend(self):
with self.assertRaises(TypeError):
_ = self.polynomial_tensor_a + 'a'
def test_invalid_tensor_shape_add(self):
with self.assertRaises(TypeError):
_ = self.polynomial_tensor_a + self.polynomial_tensor_c
def test_different_keys_add(self):
result = self.polynomial_tensor_a + self.polynomial_tensor_operand
expected = PolynomialTensor({
():
self.constant,
(1, 0):
numpy.add(self.one_body_a, self.one_body_operand),
(1, 1, 0, 0):
self.two_body_a,
(0, 0, 1, 1):
self.two_body_operand
})
self.assertEqual(result, expected)
def test_neg(self):
self.assertEqual(-self.polynomial_tensor_a, self.polynomial_tensor_na)
def test_sub(self):
new_tensor = self.polynomial_tensor_ab - self.polynomial_tensor_b
self.assertEqual(new_tensor, self.polynomial_tensor_a)
def test_isub(self):
new_tensor = copy.deepcopy(self.polynomial_tensor_ab)
new_tensor -= self.polynomial_tensor_b
self.assertEqual(new_tensor, self.polynomial_tensor_a)
def test_invalid_subtrahend(self):
with self.assertRaises(TypeError):
_ = self.polynomial_tensor_a - 'b'
def test_invalid_tensor_shape_sub(self):
with self.assertRaises(TypeError):
_ = self.polynomial_tensor_a - self.polynomial_tensor_c
def test_different_keys_sub(self):
result = self.polynomial_tensor_a - self.polynomial_tensor_operand
expected = PolynomialTensor({
():
self.constant,
(1, 0):
numpy.subtract(self.one_body_a, self.one_body_operand),
(1, 1, 0, 0):
self.two_body_a,
(0, 0, 1, 1):
self.two_body_operand
})
self.assertEqual(result, expected)
def test_mul(self):
new_tensor = self.polynomial_tensor_a * self.polynomial_tensor_b
self.assertEqual(new_tensor, self.polynomial_tensor_axb)
new_tensor_1 = self.polynomial_tensor_a * 2.
new_tensor_2 = 2. * self.polynomial_tensor_a
self.assertEqual(
new_tensor_1,
PolynomialTensor({
(): self.constant * 2.,
(1, 0): self.one_body_a * 2.,
(1, 1, 0, 0): self.two_body_a * 2.
}))
self.assertEqual(
new_tensor_2,
PolynomialTensor({
(): self.constant * 2.,
(1, 0): self.one_body_a * 2.,
(1, 1, 0, 0): self.two_body_a * 2.
}))
self.assertEqual(get_fermion_operator(new_tensor_1),
get_fermion_operator(self.polynomial_tensor_a) * 2.)
self.assertEqual(get_fermion_operator(new_tensor_2),
get_fermion_operator(self.polynomial_tensor_a) * 2.)
def test_imul(self):
new_tensor = copy.deepcopy(self.polynomial_tensor_a)
new_tensor *= self.polynomial_tensor_b
self.assertEqual(new_tensor, self.polynomial_tensor_axb)
def test_invalid_multiplier(self):
with self.assertRaises(TypeError):
_ = self.polynomial_tensor_a * 'a'
def test_invalid_tensor_shape_mult(self):
with self.assertRaises(TypeError):
_ = self.polynomial_tensor_a * self.polynomial_tensor_c
def test_different_keys_mult(self):
result = self.polynomial_tensor_a * self.polynomial_tensor_operand
expected = PolynomialTensor({
(1, 0):
numpy.multiply(self.one_body_a, self.one_body_operand)
})
self.assertEqual(result, expected)
def test_div(self):
new_tensor = self.polynomial_tensor_a / 2.
self.assertEqual(
new_tensor,
PolynomialTensor({
(): self.constant / 2.,
(1, 0): self.one_body_a / 2.,
(1, 1, 0, 0): self.two_body_a / 2.
}))
self.assertEqual(get_fermion_operator(new_tensor),
get_fermion_operator(self.polynomial_tensor_a) / 2.)
def test_idiv(self):
new_tensor = copy.deepcopy(self.polynomial_tensor_a)
new_tensor /= 3.
self.assertEqual(
new_tensor,
PolynomialTensor({
(): self.constant / 3.,
(1, 0): self.one_body_a / 3.,
(1, 1, 0, 0): self.two_body_a / 3.
}))
self.assertEqual(get_fermion_operator(new_tensor),
get_fermion_operator(self.polynomial_tensor_a) / 3.)
def test_invalid_dividend(self):
with self.assertRaises(TypeError):
_ = self.polynomial_tensor_a / 'a'
def test_iter_and_str(self):
one_body = numpy.zeros((self.n_qubits, self.n_qubits))
two_body = numpy.zeros(
(self.n_qubits, self.n_qubits, self.n_qubits, self.n_qubits))
one_body[0, 1] = 11.0
two_body[0, 1, 1, 0] = 22.0
polynomial_tensor = PolynomialTensor({
(): self.constant,
(1, 0): one_body,
(1, 1, 0, 0): two_body
})
want_str = ('() 23.0\n((0, 1), (1, 0)) 11.0\n'
'((0, 1), (1, 1), (1, 0), (0, 0)) 22.0\n')
self.assertEqual(str(polynomial_tensor), want_str)
self.assertEqual(polynomial_tensor.__repr__(), want_str)
def test_rotate_basis_identical(self):
rotation_matrix_identical = numpy.zeros((self.n_qubits, self.n_qubits))
rotation_matrix_identical[0, 0] = 1
rotation_matrix_identical[1, 1] = 1
one_body = numpy.zeros((self.n_qubits, self.n_qubits))
two_body = numpy.zeros(
(self.n_qubits, self.n_qubits, self.n_qubits, self.n_qubits))
one_body_spinful = numpy.zeros((2 * self.n_qubits, 2 * self.n_qubits))
two_body_spinful = numpy.zeros((2 * self.n_qubits, 2 * self.n_qubits,
2 * self.n_qubits, 2 * self.n_qubits))
i = 0
j = 0
for p in range(self.n_qubits):
for q in range(self.n_qubits):
one_body[p, q] = i
one_body_spinful[p, q] = i
one_body_spinful[p + self.n_qubits, q + self.n_qubits] = i
i = i + 1
for r in range(self.n_qubits):
for s in range(self.n_qubits):
two_body[p, q, r, s] = j
two_body_spinful[p, q, r, s] = j
two_body_spinful[p + self.n_qubits, q +
self.n_qubits, r + self.n_qubits, s +
self.n_qubits] = j
j = j + 1
polynomial_tensor = PolynomialTensor({
(): self.constant,
(1, 0): one_body,
(1, 1, 0, 0): two_body
})
want_polynomial_tensor = PolynomialTensor({
(): self.constant,
(1, 0): one_body,
(1, 1, 0, 0): two_body
})
polynomial_tensor_spinful = PolynomialTensor({
():
self.constant,
(1, 0):
one_body_spinful,
(1, 1, 0, 0):
two_body_spinful
})
want_polynomial_tensor_spinful = PolynomialTensor({
():
self.constant,
(1, 0):
one_body_spinful,
(1, 1, 0, 0):
two_body_spinful
})
polynomial_tensor.rotate_basis(rotation_matrix_identical)
polynomial_tensor_spinful.rotate_basis(rotation_matrix_identical)
self.assertEqual(polynomial_tensor, want_polynomial_tensor)
self.assertEqual(polynomial_tensor_spinful,
want_polynomial_tensor_spinful)
def test_rotate_basis_reverse(self):
rotation_matrix_reverse = numpy.zeros((self.n_qubits, self.n_qubits))
rotation_matrix_reverse[0, 1] = 1
rotation_matrix_reverse[1, 0] = 1
one_body = numpy.zeros((self.n_qubits, self.n_qubits))
two_body = numpy.zeros(
(self.n_qubits, self.n_qubits, self.n_qubits, self.n_qubits))
one_body_reverse = numpy.zeros((self.n_qubits, self.n_qubits))
two_body_reverse = numpy.zeros(
(self.n_qubits, self.n_qubits, self.n_qubits, self.n_qubits))
i = 0
j = 0
i_reverse = pow(self.n_qubits, 2) - 1
j_reverse = pow(self.n_qubits, 4) - 1
for p in range(self.n_qubits):
for q in range(self.n_qubits):
one_body[p, q] = i
i = i + 1
one_body_reverse[p, q] = i_reverse
i_reverse = i_reverse - 1
for r in range(self.n_qubits):
for s in range(self.n_qubits):
two_body[p, q, r, s] = j
j = j + 1
two_body_reverse[p, q, r, s] = j_reverse
j_reverse = j_reverse - 1
polynomial_tensor = PolynomialTensor({
(): self.constant,
(1, 0): one_body,
(1, 1, 0, 0): two_body
})
want_polynomial_tensor = PolynomialTensor({
(): self.constant,
(1, 0): one_body_reverse,
(1, 1, 0, 0): two_body_reverse
})
polynomial_tensor.rotate_basis(rotation_matrix_reverse)
self.assertEqual(polynomial_tensor, want_polynomial_tensor)
def test_rotate_basis_90deg(self):
rotation_matrix_90deg = numpy.zeros((self.n_qubits, self.n_qubits))
rotation_matrix_90deg[0, 1] = -1
rotation_matrix_90deg[1, 0] = 1
one_body = numpy.zeros((self.n_qubits, self.n_qubits))
two_body = numpy.zeros(
(self.n_qubits, self.n_qubits, self.n_qubits, self.n_qubits))
one_body_90deg = numpy.zeros((self.n_qubits, self.n_qubits))
two_body_90deg = numpy.zeros(
(self.n_qubits, self.n_qubits, self.n_qubits, self.n_qubits))
i = 0
j = 0
i_90deg = pow(self.n_qubits, 2) - 1
j_90deg = pow(self.n_qubits, 4) - 1
for p in range(self.n_qubits):
for q in range(self.n_qubits):
one_body[p, q] = i
i = i + 1
one_body_90deg[p, q] = (-1)**([p, q].count(0))*i_90deg
i_90deg = i_90deg - 1
for r in range(self.n_qubits):
for s in range(self.n_qubits):
two_body[p, q, r, s] = j
j = j + 1
two_body_90deg[p, q, r, s] = \
(-1)**([p, q, r, s].count(0))*j_90deg
j_90deg = j_90deg - 1
polynomial_tensor = PolynomialTensor({
(): self.constant,
(1, 0): one_body,
(1, 1, 0, 0): two_body
})
want_polynomial_tensor = PolynomialTensor({
(): self.constant,
(1, 0): one_body_90deg,
(1, 1, 0, 0): two_body_90deg
})
polynomial_tensor.rotate_basis(rotation_matrix_90deg)
self.assertEqual(polynomial_tensor, want_polynomial_tensor)
def test_rotate_basis_quadratic_hamiltonian_real(self):
self.do_rotate_basis_quadratic_hamiltonian(True)
def test_rotate_basis_quadratic_hamiltonian_complex(self):
self.do_rotate_basis_quadratic_hamiltonian(False)
def do_rotate_basis_quadratic_hamiltonian(self, real):
"""Test diagonalizing a quadratic Hamiltonian that conserves particle
number."""
n_qubits = 5
# Initialize a particle-number-conserving quadratic Hamiltonian
# and compute its orbital energies
quad_ham = random_quadratic_hamiltonian(n_qubits, True, real=real)
orbital_energies, constant = quad_ham.orbital_energies()
# Rotate a basis where the Hamiltonian is diagonal
_, diagonalizing_unitary, _ = (
quad_ham.diagonalizing_bogoliubov_transform())
quad_ham.rotate_basis(diagonalizing_unitary)
# Check that the rotated Hamiltonian is diagonal with the correct
# orbital energies
D = numpy.zeros((n_qubits, n_qubits), dtype=complex)
D[numpy.diag_indices(n_qubits)] = orbital_energies
self.assertTrue(numpy.allclose(quad_ham.combined_hermitian_part, D))
# Check that the new Hamiltonian still conserves particle number
self.assertTrue(quad_ham.conserves_particle_number)
# Check that the orbital energies and constant are the same
new_orbital_energies, new_constant = quad_ham.orbital_energies()
self.assertTrue(numpy.allclose(orbital_energies, new_orbital_energies))
self.assertAlmostEqual(constant, new_constant)
def test_rotate_basis_max_order(self):
for order in [15, 16]:
tensor, want_tensor = self.do_rotate_basis_high_order(order)
self.assertEqual(tensor, want_tensor)
# I originally wanted to test 25 and 26, but it turns out that
# numpy.einsum complains "too many subscripts in einsum" before 26.
# Currently, the sum of the number of output labels and combined labels
# can't not exceed NPY_MAXDIMS(=32).
for order in [27, 28]:
with self.assertRaises(ValueError):
tensor, want_tensor = self.do_rotate_basis_high_order(order)
def do_rotate_basis_high_order(self, order):
key = (1,) * (order // 2) + (0,) * ((order + 1) // 2)
shape = (1,) * order
num = numpy.random.rand()
rotation = numpy.exp(numpy.random.rand() * numpy.pi * 2j)
polynomial_tensor = PolynomialTensor({key: numpy.zeros(shape) + num})
# If order is odd, there are one more 0 than 1 in key
if order % 2 == 1:
num *= rotation
want_polynomial_tensor = PolynomialTensor(
{key: numpy.zeros(shape) + num})
polynomial_tensor.rotate_basis(numpy.array([[rotation]]))
return polynomial_tensor, want_polynomial_tensor