def test_comparision():
# sequence: sq_op, number of tensors, tensors, absolute value of coeff, coeff
a = Term([make_tensor('H', 'g0,h1', 'g1,p1')], make_sq('g1,p1', 'g0,h1'))
b = Term(
[make_tensor('H', 'g0,h1', 'g1,p1'),
make_tensor('t', 'h1', 'p1')], make_sq('g1', 'g0'))
assert a > b
b = Term([
make_tensor('H', 'g0,h1,c0', 'g1,p1,v0'),
make_tensor('t', 'c0', 'v0')
], make_sq('g1,p1', 'g0,h1'))
assert a < b
c = Term([
make_tensor('H', 'g0,v0,c0', 'g1,p1,c0'),
make_tensor('t', 'h1', 'v0')
], make_sq('g1,p1', 'g0,h1'))
assert c > b
assert c.list_of_tensors > b.list_of_tensors
b = Term.from_term(a, flip_sign=True)
c = Term.from_term(a)
d = sorted([a, b, c])
assert d[0] == b
assert d[1] == d[2] == a == c
def test_copy_1():
# OK to have diagonal indices, but attributes not fully functional
a = Term([make_tensor('H', 'g0', 'g0')], make_sq("g0", "g0"))
b = Term.from_term(a, flip_sign=True)
assert a.coeff == -b.coeff
b.coeff = 1
assert a == b
def test_almost_eq():
a = Term([make_tensor('H', 'g0, h1', 'g1, p1')],
make_sq('g1, p1', 'g0, h1'))
b = Term.from_term(a, flip_sign=True)
assert a != b
assert a.almost_equal(b)
assert a.coeff + b.coeff == 0
def test_copy_2():
# OK to have diagonal indices, but attributes not fully functional
a = Term([make_tensor('H', 'g0', 'g1')], make_sq("g1", "g0"))
b = Term.from_term(a, flip_sign=True, hc=True)
assert b.sq_op == make_sq("g0", "g1")
assert b.list_of_tensors == a.list_of_tensors
def bch_cc_rsc(nested_level,
cluster_levels,
max_cu_levels,
n_opens,
for_commutator=True,
expand_hole=True,
single_reference=False,
unitary=False,
n_process=1,
hermitian_tensor=True):
"""
Compute the BCH nested commutator in coupled cluster theory using recursive commutator formalism.
:param nested_level: the level of nested commutator
:param cluster_levels: a list of integers for cluster operator, e.g., [1,2,3] for T1 + T2 + T3
:param max_cu_levels: a list of integers for max cumulant level of each level of commutator
:param n_opens: a list of tuple [(min, max)] for numbers of open indices of each level of commutator
:param for_commutator: compute only non-zero terms for commutators if True
:param expand_hole: expand HoleDensity to Kronecker minus Cumulant if True
:param single_reference: use single-reference amplitudes if True
:param unitary: use unitary formalism if True
:param n_process: number of processes launched for tensor canonicalization
:param hermitian_tensor: assume tensors being Hermitian if True
:return: a map of nested level to a list of contracted canonicalized Term objects
"""
if not isinstance(nested_level, int):
raise ValueError("Invalid nested_level (must be an integer)")
if not all(isinstance(t, int) for t in cluster_levels):
raise ValueError(
"Invalid content in cluster_operator (must be all integers)")
if isinstance(max_cu_levels, int):
max_cu_levels = [max_cu_levels] * nested_level
if len(max_cu_levels) != nested_level:
raise ValueError(
f"Inconsistent size of max_cu_levels ({max_cu_levels}), required {nested_level}"
)
if any(not isinstance(i, int) for i in max_cu_levels):
raise ValueError(
f"Invalid max_cu_levels ({max_cu_levels}): not all integers")
if isinstance(n_opens, tuple):
n_opens = [n_opens] * nested_level
if len(n_opens) != nested_level:
raise ValueError(
f"Inconsistent size of n_opens ({n_opens}), required {nested_level}"
)
for n in n_opens:
if len(n) != 2:
raise ValueError(
f"Invalid element in n_opens: {n} cannot be used for min/max numbers of open indices."
)
if not (isinstance(n[0], int) and isinstance(n[1], int)):
raise ValueError(
f"Invalid element in n_opens: {n} contains non-integer elements"
)
max_amp = max(cluster_levels) * 2
amps = [
cluster_operators(cluster_levels,
start=(i * max_amp) + 4,
unitary=unitary,
single_reference=single_reference)
for i in range(nested_level)
]
out = defaultdict(list)
out[0] = combine_terms([x for x in hamiltonian_operator(1).expand_composite_indices(True)]) + \
combine_terms([x for x in hamiltonian_operator(2).expand_composite_indices(True)])
left_pool = combine_terms([x for x in hamiltonian_operator(1).expand_composite_indices(True)]) + \
combine_terms([x for x in hamiltonian_operator(2).expand_composite_indices(True)])
for i in range(1, nested_level + 1):
factor = 1.0 / i
max_cu = max_cu_levels[i - 1]
min_n_open, max_n_open = n_opens[i - 1]
for left in left_pool:
for right in amps[i - 1]:
out[i] += single_commutator(left, right, max_cu, max_n_open,
min_n_open, factor, for_commutator,
expand_hole, n_process,
hermitian_tensor)
out[i] = combine_terms([Term.from_term(term) for term in out[i]])
left_pool = [Term.from_term(term) for term in out[i]]
return out