def test_canonicalize_2():
# H^{ v_{0} }_{ v_{1} } T^{ v_{1} }_{ c_{1} } T^{ v_{2} }_{ c_{0} } T^{ c_{0} c_{1} }_{ v_{0} v_{2} }
indices_type = 'so'
list_of_tensors = [
make_tensor('Hamiltonian', "v0", "v1", indices_type),
make_tensor('cluster_amplitude', "v1", "c1", indices_type),
make_tensor('cluster_amplitude', "v2", "c0", indices_type),
make_tensor('cluster_amplitude', "c0,c1", "v0,v2", indices_type)
]
sq_op = SecondQuantizedOperator.make_empty(indices_type)
a = Term(list_of_tensors, sq_op)
# H^{ v_{0} }_{ v_{1} } T^{ c_{0} }_{ v_{2} } T^{ c_{1} }_{ v_{0} } T^{ v_{1} v_{2} }_{ c_{0} c_{1} }
list_of_tensors = [
make_tensor('Hamiltonian', "v0", "v1", indices_type),
make_tensor('cluster_amplitude', "c0", "v2", indices_type),
make_tensor('cluster_amplitude', "c1", "v0", indices_type),
make_tensor('cluster_amplitude', "v1,v2", "c0,c1", indices_type)
]
b = Term(list_of_tensors, sq_op)
ref = Term([
make_tensor('Hamiltonian', "v1", "v0", indices_type),
make_tensor('cluster_amplitude', "c0", "v0", indices_type),
make_tensor('cluster_amplitude', "c1", "v2", indices_type),
make_tensor('cluster_amplitude', "c0,c1", "v1,v2", indices_type)
], sq_op, -1)
assert ref == a.canonicalize() == b.canonicalize()
def test_canonicalize_3():
# -1 * H^{g0,g1}_{g2,g3} * T^{h0,h1}_{p0,p1} * L^{p1}_{g2} * L^{p0}_{g3} * a^{g0,g1}_{h0, h1}
list_of_tensors = [
make_tensor('H', 'g0, g1', 'g2, g3'),
make_tensor('t', 'p0, p1', 'h0, h1'),
make_tensor('L', 'p1', 'g2'),
make_tensor('L', 'p0', 'g3')
]
sq_op = make_sq('g0, g1', 'h0, h1')
a = Term(list_of_tensors, sq_op, -1)
ref = Term([
make_tensor('H', 'a0, a1', 'g0, g1'),
make_tensor('t', 'a2, a3', 'h0, h1'),
make_tensor('L', 'a2', 'a0'),
make_tensor('L', 'a3', 'a1')
], sq_op, 1)
assert a.canonicalize() == ref
list_of_tensors = [
make_tensor('H', 'g0, G1', 'g2, G3', 'si'),
make_tensor('t', 'P0, p1', 'H0, h1', 'si'),
make_tensor('L', 'p1', 'g2', 'si'),
make_tensor('L', 'P0', 'G3', 'si')
]
a = Term(list_of_tensors, make_sq('g0, G1', 'H0, h1', 'si'))
ref = Term([
make_tensor('H', 'a0, A0', 'g0, G0', 'si'),
make_tensor('t', 'a1, A1', 'h0, H0', 'si'),
make_tensor('L', 'a1', 'a0', 'si'),
make_tensor('L', 'A1', 'A0', 'si')
], make_sq('g0, G0', 'h0, H0', 'si'), -1)
assert ref == a.canonicalize()
list_of_tensors = [
make_tensor('H', 'g0, G1', 'g2, G3', 'sa'),
make_tensor('t', 'P0, p1', 'H0, h1', 'sa'),
make_tensor('L', 'p1', 'g2', 'sa'),
make_tensor('L', 'P0', 'G3', 'sa')
]
a = Term(list_of_tensors, make_sq('g0, G1', 'h1, H0', 'sa'))
ref = Term([
make_tensor('H', 'a0, A0', 'g0, G0', 'sa'),
make_tensor('t', 'a1, A1', 'h0, H0', 'sa'),
make_tensor('L', 'a1', 'a0', 'sa'),
make_tensor('L', 'A1', 'A0', 'sa')
], make_sq('g0, G0', 'h0, H0', 'sa'))
assert ref == a.canonicalize()
def test_canonicalize_1():
list_of_tensors = [
make_tensor('H', "g0", "g0"),
make_tensor('t', "h0", "p0"),
make_tensor('t', "p1", "c1"),
make_tensor('L', 'g0', 'c1'),
make_tensor('K', 'p0', 'p1')
]
a = Term(list_of_tensors, SecondQuantizedOperator('h0', 'g0'))
with pytest.raises(NotImplementedError):
assert a.canonicalize()
def test_canonicalize_4():
list_of_tensors = [
make_tensor('Hamiltonian', "g0,g1,c0", "g2,p0,v0"),
make_tensor('cluster_amplitude', "p0,p1,g3", "a0,h1,a1"),
make_tensor('Kronecker', "v0", "p1"),
make_tensor('cumulant', "h1", "c0"),
make_tensor('cumulant', "a1", "g3"),
make_tensor('cumulant', "g2,a0", "g0,g1")
]
a = Term(list_of_tensors, SecondQuantizedOperator.make_empty())
ref = Term([
make_tensor('H', "c0,a1,a2", "p0,v0,a0"),
make_tensor('t', "c0,a4,a5", "p0,v0,a3"),
make_tensor('L', "a4", "a3"),
make_tensor('L', "a1,a2", "a0,a5")
], SecondQuantizedOperator.make_empty())
assert a.canonicalize() == ref
def test_generate_spin_cases_3():
list_of_tensors = [
make_tensor('H', "v0,c0", "v1,c1"),
make_tensor('t', "v1", "c2"),
make_tensor('t', "v2,v3", "c0,c3"),
make_tensor('t', "c2,c3", "v0,v3")
]
a = Term(list_of_tensors, make_sq("c1", "v2"))
ac = Term([
make_tensor('H', 'v2,c1', 'v1,c0'),
make_tensor('t', 'c2', 'v1'),
make_tensor('t', 'c1,c3', 'v0,v3'),
make_tensor('t', 'c2,c3', 'v2,v3')
], make_sq("c0", "v0"))
assert a.canonicalize() == ac
i_type = 'si'
ref = [
Term([
make_tensor('H', 'v2,c1', 'v1,c0', i_type),
make_tensor('t', 'c2', 'v1', i_type),
make_tensor('t', 'c1,c3', 'v0,v3', i_type),
make_tensor('t', 'c2,c3', 'v2,v3', i_type)
], make_sq("c0", "v0", i_type)),
Term([
make_tensor('H', 'v2,c1', 'v1,c0', i_type),
make_tensor('t', 'c2', 'v1', i_type),
make_tensor('t', 'c1,C3', 'v0,V3', i_type),
make_tensor('t', 'c2,C3', 'v2,V3', i_type)
], make_sq("c0", "v0", i_type)).canonicalize(),
Term([
make_tensor('H', 'v2,C1', 'V1,c0', i_type),
make_tensor('t', 'C2', 'V1', i_type),
make_tensor('t', 'C1,c3', 'v0,V3', i_type),
make_tensor('t', 'C2,c3', 'v2,V3', i_type)
], make_sq("c0", "v0", i_type)).canonicalize(),
Term([
make_tensor('H', 'V2,c1', 'V1,c0', i_type),
make_tensor('t', 'C2', 'V1', i_type),
make_tensor('t', 'c1,c3', 'v0,v3', i_type),
make_tensor('t', 'C2,c3', 'V2,v3', i_type)
], make_sq("c0", "v0", i_type)).canonicalize(),
Term([
make_tensor('H', 'V2,c1', 'V1,c0', i_type),
make_tensor('t', 'C2', 'V1', i_type),
make_tensor('t', 'c1,C3', 'v0,V3', i_type),
make_tensor('t', 'C2,C3', 'V2,V3', i_type)
], make_sq("c0", "v0", i_type)).canonicalize(),
Term([
make_tensor('H', 'V2,C1', 'V1,C0', i_type),
make_tensor('t', 'C2', 'V1', i_type),
make_tensor('t', 'C1,C3', 'V0,V3', i_type),
make_tensor('t', 'C2,C3', 'V2,V3', i_type)
], make_sq("C0", "V0", i_type)),
Term([
make_tensor('H', 'V2,C1', 'V1,C0', i_type),
make_tensor('t', 'C2', 'V1', i_type),
make_tensor('t', 'C1,c3', 'V0,v3', i_type),
make_tensor('t', 'C2,c3', 'V2,v3', i_type)
], make_sq("C0", "V0", i_type)).canonicalize(),
Term([
make_tensor('H', 'V2,c1', 'v1,C0', i_type),
make_tensor('t', 'c2', 'v1', i_type),
make_tensor('t', 'c1,C3', 'V0,v3', i_type),
make_tensor('t', 'c2,C3', 'V2,v3', i_type)
], make_sq("C0", "V0", i_type)).canonicalize(),
Term([
make_tensor('H', 'v2,C1', 'v1,C0', i_type),
make_tensor('t', 'c2', 'v1', i_type),
make_tensor('t', 'C1,c3', 'V0,v3', i_type),
make_tensor('t', 'c2,c3', 'v2,v3', i_type)
], make_sq("C0", "V0", i_type)).canonicalize(),
Term([
make_tensor('H', 'v2,C1', 'v1,C0', i_type),
make_tensor('t', 'c2', 'v1', i_type),
make_tensor('t', 'C1,C3', 'V0,V3', i_type),
make_tensor('t', 'c2,C3', 'v2,V3', i_type)
], make_sq("C0", "V0", i_type)).canonicalize()
]
count = 0
for i in ac.generate_spin_cases_naive():
assert i in ref
count += 1
assert count == len(ref)