def test_generate_spin_cases_4():
# a = Term([make_tensor('H', 'v2,c0', 'v0,c2'), make_tensor('t', 'c1,c2', 'v1,v2')],
# make_sq('v0,v1', 'c0,c1'))
# print(a)
# print(a.latex())
# print(a.ambit(), '\n')
#
# for i in a.generate_spin_cases_naive():
# print(i.latex())
# print()
a = Term([
make_tensor('H', 'v2,v3', 'v0,v1'),
make_tensor('t', 'c0,c1', 'v2,v3')
], make_sq('v0,v1', 'c0,c1'), 0.125)
print(a)
print(a.latex(), '\n')
for i in a.generate_spin_cases_naive():
print(i.latex())
print(i.ambit())
a = Term([
make_tensor('H', 'p0,g0', 'c0,g1'),
make_tensor('t', 'c0,h0', 'p0,p1')
], make_sq('g0,h0', 'g1,p1'))
print(a)
print(a.latex(), '\n')
for i in a.generate_spin_cases_naive():
print(i.latex())
print(i.ambit())
def test_generate_spin_cases_1():
a = Term([make_tensor('H', 'g0,g1', 'g2,g3')], make_sq('g2,g3', 'g0,g1'))
ref = {
Term([make_tensor('H', 'g2,g3', 'g0,g1', 'si')],
make_sq('g2,g3', 'g0,g1', 'si')),
Term([make_tensor('H', 'g1,G1', 'g0,G0', 'si')],
make_sq('g1,G1', 'g0,G0', 'si')),
Term([make_tensor('H', 'G2,G3', 'G0,G1', 'si')],
make_sq('G2,G3', 'G0,G1', 'si'))
}
for i in a.generate_spin_cases_naive():
assert i in 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)
def test_generate_spin_cases_2():
from collections import defaultdict
# -0.25 * H^{aw}_{xy} * T^{uv}_{az} * L^{xyz}_{uvw}
a = Term([
make_tensor('H', 'a1,a2', 'p0,a0'),
make_tensor('t', 'a4,a5', 'p0,a3'),
make_tensor('L', 'a1,a2,a3', 'a0,a4,a5')
], SecondQuantizedOperator.make_empty(), -0.25)
spin_combined = {}
spin_coeff = defaultdict(list)
for term in a.generate_spin_cases_naive():
name = term.hash_term()
spin_coeff[name].append(term.coeff)
spin_combined[name] = term
for name, term in spin_combined.items():
term.coeff = sum(spin_coeff[name])
if abs(term.coeff) < 1.0e-15:
spin_combined.pop(name)
ref = {
Term([
make_tensor('H', 'a1,a2', 'p0,a0', 'si'),
make_tensor('t', 'a4,a5', 'p0,a3', 'si'),
make_tensor('L', 'a1,a2,a3', 'a0,a4,a5', 'si')
], SecondQuantizedOperator.make_empty('si'), -0.25),
Term([
make_tensor('H', 'A1,A2', 'P0,A0', 'si'),
make_tensor('t', 'A4,A5', 'P0,A3', 'si'),
make_tensor('L', 'A1,A2,A3', 'A0,A4,A5', 'si')
], SecondQuantizedOperator.make_empty('si'), -0.25),
Term([
make_tensor('H', 'a1,A2', 'p0,A0', 'si'),
make_tensor('t', 'a4,a5', 'p0,a3', 'si'),
make_tensor('L', 'a1,A2,a3', 'A0,a4,a5', 'si')
], SecondQuantizedOperator.make_empty('si'), -0.5).canonicalize(),
Term([
make_tensor('H', 'a1,a2', 'p0,a0', 'si'),
make_tensor('t', 'a4,A5', 'p0,A3', 'si'),
make_tensor('L', 'a1,a2,A3', 'a0,a4,A5', 'si')
], SecondQuantizedOperator.make_empty('si'), -0.5).canonicalize(),
Term([
make_tensor('H', 'A1,a2', 'P0,a0', 'si'),
make_tensor('t', 'A4,a5', 'P0,a3', 'si'),
make_tensor('L', 'A1,a2,a3', 'a0,A4,a5', 'si')
], SecondQuantizedOperator.make_empty('si'), -1).canonicalize(),
Term([
make_tensor('H', 'a1,A2', 'P0,a0', 'si'),
make_tensor('t', 'A4,A5', 'P0,A3', 'si'),
make_tensor('L', 'a1,A2,A3', 'a0,A4,A5', 'si')
], SecondQuantizedOperator.make_empty('si'), -0.5).canonicalize(),
Term([
make_tensor('H', 'A1,A2', 'P0,A0', 'si'),
make_tensor('t', 'A4,a5', 'P0,a3', 'si'),
make_tensor('L', 'A1,A2,a3', 'A0,A4,a5', 'si')
], SecondQuantizedOperator.make_empty('si'), -0.5).canonicalize(),
Term([
make_tensor('H', 'a1,A2', 'p0,A0', 'si'),
make_tensor('t', 'a4,A5', 'p0,A3', 'si'),
make_tensor('L', 'a1,A2,A3', 'A0,a4,A5', 'si')
], SecondQuantizedOperator.make_empty('si'), -1).canonicalize()
}
for i in spin_combined.values():
assert i in ref
assert len(spin_combined) == len(ref)
