def testEP11op(self):
op = ep11("Hp", ["occ", "vir"], ["nm"], name2="Hq")
bra = braP1E1("nm", "occ", "vir")
ex = apply_wick(bra * op)
ex.resolve()
out = AExpression(Ex=ex)
x = Idx(0, "nm", fermion=False)
a = Idx(0, "vir")
i = Idx(0, "occ")
tr1 = ATerm(scalar=1,
sums=[],
tensors=[Tensor([x, a, i], ""),
Tensor([x, a, i], "Hq")])
ref = AExpression(terms=[tr1])
self.assertTrue(ref.pmatch(out))
ket = ketP1E1("nm", "occ", "vir")
ex = apply_wick(op * ket)
ex.resolve()
out = AExpression(Ex=ex)
tr1 = ATerm(scalar=1,
sums=[],
tensors=[Tensor([x, i, a], "Hp"),
Tensor([x, i, a], "")])
ref = AExpression(terms=[tr1])
self.assertTrue(ref.pmatch(out))
def test_eq(self):
s = 1.0
i = Idx(0, "occ")
j = Idx(1, "occ")
sums = [Sigma(i), Sigma(j)]
tensors = [Tensor([i, j], 'f')]
t1 = ATerm(s, sums, tensors)
t0 = t1.copy()
sums = [Sigma(i), Sigma(j)]
tensors = [Tensor([j, i], 'f'), Tensor([i, j], 'g')]
t2 = ATerm(s, sums, tensors)
sums = [Sigma(i)]
tensors = [Tensor([i, j], 'f')]
t3 = ATerm(s, sums, tensors)
sums = [Sigma(i)]
tensors = [Tensor([i, j], 'g')]
t4 = ATerm(s, sums, tensors)
self.assertTrue(t1 < t2)
self.assertTrue(t1 != t2)
self.assertFalse(t0 < t1)
self.assertTrue(t0 <= t1)
self.assertTrue(t0 >= t1)
self.assertTrue(t1 > t3)
self.assertTrue(t3 < t4)
def testE1(self):
bra = braE1("occ", "vir")
ket = ketE1("occ", "vir")
out = apply_wick(bra * ket)
aout = AExpression(Ex=out)
i = Idx(0, "occ")
a = Idx(0, "vir")
j = Idx(1, "occ")
b = Idx(1, "vir")
tr1 = Term(1, [],
[Tensor([a, i], ""), Tensor([j, b], "")], [],
[Delta(i, j), Delta(a, b)])
ref = Expression([tr1])
aref = AExpression(Ex=ref)
self.assertTrue(aout.pmatch(aref))
op = E1("A", ["occ"], ["vir"])
out = apply_wick(bra * op)
out.resolve()
aout = AExpression(Ex=out)
ext = Tensor([a, i], "")
ten = Tensor([a, i], "A")
at1 = ATerm(scalar=1, sums=[], tensors=[ext, ten])
self.assertTrue(len(aout.terms) == 1)
self.assertTrue(at1 == aout.terms[0])
def test_string(self):
a = Idx(0, "vir")
b = Idx(1, "vir")
sums = [Sigma(a), Sigma(b)]
tensors = [Tensor([a, b], 'f')]
t1 = ATerm(sums=sums, tensors=tensors)
out = str(t1)
ref = "1\\sum_{0}\\sum_{1}f_{01}"
self.assertTrue(out == ref)
out = t1._print_str()
ref = "1.0\\sum_{ab}f_{ab}"
self.assertTrue(out == ref)
out = t1._einsum_str()
ref = "1.0*einsum('ab->', f)"
self.assertTrue(out == ref)
a = Idx(0, "vir")
b = Idx(1, "vir")
sums = [Sigma(b)]
tensors = [Tensor([a], ''), Tensor([a, b], 'f')]
t2 = ATerm(sums=sums, tensors=tensors)
out = t2._einsum_str()
ref = "1.0*einsum('ab->a', f)"
self.assertTrue(out == ref)
def testP2(self):
bra = braP2("nm")
ket = ketP2("nm")
out = apply_wick(bra * ket)
aout = AExpression(Ex=out)
x = Idx(0, "nm", fermion=False)
y = Idx(1, "nm", fermion=False)
u = Idx(2, "nm", fermion=False)
v = Idx(3, "nm", fermion=False)
tensors = [Tensor([x, y], ""), Tensor([u, v], "")]
tr1 = Term(1, [], tensors, [], [Delta(x, u), Delta(y, v)])
tr2 = Term(1, [], tensors, [], [Delta(x, v), Delta(y, u)])
ref = Expression([tr1, tr2])
aref = AExpression(Ex=ref)
self.assertTrue(aout.pmatch(aref))
op = P2("A", ["nm"])
out = apply_wick(bra * op)
out.resolve()
aout = AExpression(Ex=out)
sym = TensorSym([(0, 1), (1, 0)], [1, 1])
ext = Tensor([x, y], "")
t1 = Tensor([x, y], "A", sym=sym)
at1 = ATerm(scalar=1, sums=[], tensors=[ext, t1])
self.assertTrue(at1 == aout.terms[0])
def test_idx(self):
i = Idx(0, "occ")
j = Idx(1, "occ")
a = Idx(0, "vir")
b = Idx(1, "vir")
c = Idx(0, "vir")
self.assertTrue(i != j)
self.assertTrue(a != b)
self.assertTrue(c == a)
def test_ilist(self):
s = 1.0
i = Idx("i", "occ")
j = Idx("j", "occ")
sums = [Sigma(i), Sigma(j)]
tensors = [Tensor([i, j], 'f')]
operators = [FOperator(i, True), FOperator(j, False)]
t1 = Term(s, sums, tensors, operators, [])
ilist = t1.ilist()
iref = [i, j]
self.assertTrue(set(iref) == set(ilist))
def test_scalar_mul(self):
s = 1.0
i = Idx(0, "occ")
j = Idx(1, "occ")
sums = [Sigma(i), Sigma(j)]
tensors = [Tensor([i, j], 'f')]
operators = [FOperator(i, True), FOperator(j, False)]
t = Term(s, sums, tensors, operators, [])
t1 = 3.14 * t
t2 = t * 3.14
self.assertTrue(t1 == t2)
def test_term_map3(self):
s = 1
i = Idx(0, "occ")
a = Idx(0, "vir")
sums = [Sigma(i), Sigma(a)]
tensors = [Tensor([i, a], 'f'), Tensor([a, i], 't')]
t1 = ATerm(s, sums, tensors)
sums = [Sigma(i)]
t2 = ATerm(s, sums, tensors)
self.assertFalse(t1.match(t2))
def test_dagger(self):
i = Idx(0, "occ")
O1 = FOperator(i, False)
O2 = FOperator(i, True)
self.assertTrue(O1.dagger() == O2)
self.assertTrue(O2.dagger() == O1)
x = Idx(0, "nm", fermion=False)
Ob1 = BOperator(x, False)
Ob2 = BOperator(x, True)
self.assertTrue(Ob1.dagger() == Ob2)
self.assertTrue(Ob2.dagger() == Ob1)
def test_delta(self):
i = Idx(0, "occ")
j = Idx(1, "occ")
a = Idx(0, "vir")
b = Idx(1, "vir")
D1 = Delta(i, j)
D2 = Delta(i, j)
D3 = Delta(j, i)
D4 = Delta(a, b)
self.assertTrue(D1 == D2)
self.assertTrue(D1 == D3)
self.assertTrue(D1 != D4)
def test_term_map2(self):
s = 1
i = Idx(0, "occ")
j = Idx(1, "occ")
sums = [Sigma(i), Sigma(j)]
tensors = [Tensor([i, j], 'f')]
t1 = ATerm(s, sums, tensors)
sums = [Sigma(i)]
tensors = [Tensor([j, i], 'f')]
t2 = ATerm(s, sums, tensors)
self.assertFalse(t1.match(t2))
def test_boperator(self):
I = Idx(0, "nm", fermion=False)
J = Idx(1, "nm", fermion=False)
O1 = BOperator(I, False)
O2 = BOperator(I, False)
O3 = BOperator(J, False)
O4 = BOperator(J, True)
self.assertTrue(O1 == O2)
self.assertTrue(O1 != O3)
self.assertTrue(O1 != O4)
self.assertTrue(O2 != O4)
self.assertTrue(O4.qp_creation())
self.assertTrue(O1.qp_annihilation())
def test_null(self):
i = Idx(0, "occ")
j = Idx(1, "occ")
a = Idx(0, "vir")
b = Idx(1, "vir")
L1 = Tensor([i, j, a, b], "L")
J1 = Tensor([j, b], "J")
S1j = Sigma(j)
S1b = Sigma(b)
T1 = ATerm(scalar=1, sums=[S1j, S1b], tensors=[L1, J1])
T2 = ATerm(scalar=1, sums=[S1j, S1b], tensors=[L1, J1])
self.assertTrue(T1.match(T2))
self.assertTrue(T2.match(T1))
def test_idx_eq(self):
i = Idx(0, "occ")
j = Idx(1, "occ")
a = Idx(0, "vir")
b = Idx(1, "vir")
self.assertTrue(i < j)
self.assertTrue(j < a)
self.assertTrue(a <= b)
self.assertTrue(b > a)
self.assertTrue(i <= a)
self.assertFalse(i < idx_copy(i))
self.assertTrue(b >= a)
def test_foperator(self):
i = Idx(0, "occ")
j = Idx(1, "occ")
O1 = FOperator(i, False)
O2 = FOperator(i, False)
O3 = FOperator(j, False)
O4 = FOperator(j, True)
self.assertTrue(O1 == O2)
self.assertTrue(O1 != O3)
self.assertTrue(O1 != O4)
self.assertTrue(O2 != O4)
self.assertTrue(O1.qp_creation())
self.assertTrue(O4.qp_annihilation())
def test_str(self):
i = Idx(0, "occ")
j = Idx(1, "occ")
sums = [Sigma(i)]
tensors = [Tensor([i, j], "X")]
operators = [FOperator(i, False)]
e1 = Term(1, sums, tensors, operators, [Delta(i, j)])
ex = Expression([e1])
out = str(ex)
ref = "1\\sum_{0}\\delta_{0,1}X_{01}a_0(occ)"
self.assertTrue(ref == out)
out = ex._print_str()
ref = " + 1\\sum_{i}\\delta_{ij}X_{ij}a_i"
self.assertTrue(ref == out)
def test_tensor_sort(self):
i = Idx(0, "occ")
j = Idx(1, "occ")
a = Idx(0, "vir")
tensors = [
Tensor([j, i], 'f'),
Tensor([a, i], ''),
Tensor([a, j], "t")
]
st = [tensors[1], tensors[0], tensors[2]]
sigmas = [Sigma(j)]
tt = ATerm(scalar=1.0, sums=sigmas, tensors=tensors)
tt.sort_tensors()
for ref, out in zip(st, tt.tensors):
self.assertTrue(ref == out)
def testEdip1(self):
bra = braEdip1("occ", "occ")
ket = ketEdip1("occ", "occ")
out = apply_wick(bra * ket)
aout = AExpression(Ex=out)
i = Idx(0, "occ")
j = Idx(1, "occ")
k = Idx(2, "occ")
l = Idx(3, "occ")
tensors = [Tensor([i, j], ""), Tensor([k, l], "")]
tr1 = Term(1, [], tensors, [], [Delta(i, k), Delta(j, l)])
tr2 = Term(-1, [], tensors, [], [Delta(i, l), Delta(j, k)])
ref = Expression([tr1, tr2])
aref = AExpression(Ex=ref)
self.assertTrue(aout.pmatch(aref))
def testEdea1(self):
bra = braEdea1("vir", "vir")
ket = ketEdea1("vir", "vir")
out = apply_wick(bra * ket)
aout = AExpression(Ex=out)
a = Idx(0, "vir")
b = Idx(1, "vir")
c = Idx(2, "vir")
d = Idx(3, "vir")
tensors = [Tensor([a, b], ""), Tensor([c, d], "")]
tr1 = Term(1, [], tensors, [], [Delta(a, c), Delta(b, d)])
tr2 = Term(-1, [], tensors, [], [Delta(a, d), Delta(b, c)])
ref = Expression([tr1, tr2])
aref = AExpression(Ex=ref)
self.assertTrue(aout.pmatch(aref))
def testP2E1(self):
bra = braP2E1("nm", "nm", "occ", "vir")
op = EPS2("A", ["nm"], ["occ"], ["vir"])
out = apply_wick(bra * op)
out.resolve()
x = Idx(0, "nm", fermion=False)
y = Idx(1, "nm", fermion=False)
a = Idx(0, "vir")
i = Idx(0, "occ")
sym = TensorSym([(0, 1, 2, 3), (1, 0, 2, 3)], [1, 1])
aout = AExpression(Ex=out)
ext = Tensor([x, y, a, i], "")
t1 = Tensor([x, y, a, i], "A", sym=sym)
at1 = ATerm(scalar=1, sums=[], tensors=[ext, t1])
self.assertTrue(at1 == aout.terms[0])
def testP1op(self):
op = one_p("Hp", name2="Hq")
bra = braP1("nm")
ex = apply_wick(bra * op)
ex.resolve()
out = AExpression(Ex=ex)
x = Idx(0, "nm", fermion=False)
tr1 = ATerm(scalar=1,
sums=[],
tensors=[Tensor([x], "Hq"),
Tensor([x], "")])
ref = AExpression(terms=[tr1])
self.assertTrue(ref.pmatch(out))
ket = ketP1("nm")
ex = apply_wick(op * ket)
ex.resolve()
out = AExpression(Ex=ex)
tr1 = ATerm(scalar=1,
sums=[],
tensors=[Tensor([x], "Hp"),
Tensor([x], "")])
ref = AExpression(terms=[tr1])
self.assertTrue(ref.pmatch(out))
def test_split_operators(self):
i = Idx(0, "occ")
j = Idx(1, "occ")
k = Idx(3, "occ")
l = Idx(4, "occ")
O1 = FOperator(i, False)
O2 = FOperator(j, False)
O3 = FOperator(k, False)
O4 = FOperator(l, True)
P = Projector()
ops = [O1, O2, P, O3, P, O4]
olists = split_operators(ops)
self.assertTrue(len(olists) == 3)
self.assertTrue(olists[0] == [O1, O2])
self.assertTrue(olists[1] == [O3])
self.assertTrue(olists[2] == [O4])
def test_resolve3(self):
I1 = Idx(0, "o1")
I2 = Idx(1, "o1")
operators = [FOperator(I1, True), FOperator(I2, False)]
out = Term(
1, [Sigma(I1), Sigma(I2)],
[Tensor([I1, I2], "T")],
operators, [Delta(I1, I2)])
out.resolve()
roperators = [FOperator(I1, True), FOperator(I1, False)]
ref = Term(
1, [Sigma(I1)],
[Tensor([I1, I1], "T")],
roperators, [])
self.assertTrue(ref == out)
def test_sigma(self):
i = Idx(0, "occ")
j = Idx(1, "occ")
a = Idx(0, "vir")
S1 = Sigma(i)
S2 = Sigma(i)
S3 = Sigma(j)
S4 = Sigma(a)
self.assertTrue(S2 == S1)
self.assertTrue(S2 != S3)
self.assertTrue(S2 != S4)
self.assertTrue(S3 != S4)
self.assertTrue(S1 < S3)
self.assertTrue(S1 <= S3)
self.assertTrue(S1 <= S2)
self.assertTrue(S1 >= S2)
self.assertTrue(S4 > S2)
def test_pair_list(self):
i = Idx(0, "occ")
j = Idx(1, "occ")
k = Idx(2, "occ")
l = Idx(3, "occ")
O1 = FOperator(i, False)
O2 = FOperator(j, True)
O3 = FOperator(k, False)
O4 = FOperator(l, True)
os = [O2, O4, O1, O3]
pl = pair_list(os)
self.assertTrue(len(pl) == 2)
os = [O2, O1, O4, O3]
pl = pair_list(os)
self.assertTrue(len(pl) == 1)
def test_tensor(self):
i = Idx(0, "occ")
a = Idx(0, "vir")
T0 = Tensor([i], "g")
T1 = Tensor([i, a], "g")
T2 = Tensor([i, a], "f")
T3 = Tensor([i, a], "f")
T4 = Tensor([a, i], "f")
self.assertTrue(T2 == T3)
self.assertTrue(T2 != T4)
self.assertTrue(T1 != T3)
self.assertTrue(T1 != T4)
self.assertTrue(T0 < T1)
self.assertTrue(T2 <= T3)
self.assertFalse(T2 < T3)
self.assertTrue(T2 > T0)
self.assertTrue(T4 >= T3)
def test_resolve0(self):
I1 = Idx(0, "o1")
I2 = Idx(1, "o1")
I3 = Idx(0, "o2")
operators = [FOperator(I1, True), FOperator(I3, False)]
out = Term(
1, [Sigma(I3)],
[Tensor([I1, I3], "T")],
operators, [Delta(I1, I2)])
out.resolve()
ref = Term(
1, [Sigma(I3)],
[Tensor([I1, I3], "T")],
operators, [Delta(I1, I2)])
self.assertTrue(ref == out)
def testP2op(self):
op = two_p("H")
bra = braP1("nm")
ket = ketP1("nm")
ex = apply_wick(bra * op * ket)
ex.resolve()
out = AExpression(Ex=ex)
x = Idx(0, "nm", fermion=False)
y = Idx(1, "nm", fermion=False)
sym = TensorSym([(0, 1), (1, 0)], [1, 1])
tensors = [
Tensor([x], ""),
Tensor([x, y], "H", sym=sym),
Tensor([y], "")
]
tr1 = ATerm(scalar=1, sums=[], tensors=tensors)
ref = AExpression(terms=[tr1])
self.assertTrue(ref.pmatch(out))
def test_merge_external(self):
bra = braE1("occ", "vir")
ket = ketE1("occ", "vir")
out = apply_wick(bra * ket)
aout = AExpression(Ex=out)
aterm = aout.terms[0]
aterm.merge_external()
i = Idx(0, "occ")
a = Idx(0, "vir")
j = Idx(1, "occ")
b = Idx(1, "vir")
tensors = [
Tensor([a, i, j, b], ""),
tensor_from_delta(Delta(i, j)),
tensor_from_delta(Delta(a, b))
]
aref = ATerm(scalar=1, sums=[], tensors=tensors)
self.assertTrue(aterm == aref)
