def testE2(self):
bra = braE2("occ", "vir", "occ", "vir")
ket = ketE2("occ", "vir", "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")
k = Idx(2, "occ")
c = Idx(2, "vir")
l = Idx(3, "occ")
d = Idx(3, "vir")
tensors = [Tensor([a, b, i, j], ""), Tensor([k, l, c, d], "")]
tr1 = Term(
1, [], tensors, [],
[Delta(i, k), Delta(j, l),
Delta(a, c), Delta(b, d)])
tr2 = Term(
-1, [], tensors, [],
[Delta(i, l), Delta(j, k),
Delta(a, c), Delta(b, d)])
tr3 = Term(
-1, [], tensors, [],
[Delta(i, k), Delta(j, l),
Delta(a, d), Delta(b, c)])
tr4 = Term(
1, [], tensors, [],
[Delta(i, l), Delta(j, k),
Delta(a, d), Delta(b, c)])
ref = Expression([tr1, tr2, tr3, tr4])
aref = AExpression(Ex=ref)
self.assertTrue(aout.pmatch(aref))
op = E2("A", ["occ"], ["vir"])
out = apply_wick(bra * op)
out.resolve()
aout = AExpression(Ex=out)
ext = Tensor([a, b, i, j], "")
ten = Tensor([a, b, i, j], "A", sym=get_sym(True))
at1 = ATerm(scalar=1, sums=[], tensors=[ext, ten])
self.assertTrue(len(aout.terms) == 1)
self.assertTrue(at1.pmatch(aout.terms[0]))
def test_connected(self):
H1 = one_e("f", ["occ", "vir"], norder=True)
H2 = two_e("I", ["occ", "vir"], norder=True)
H = H1 + H2
bra = braE2("occ", "vir", "occ", "vir")
C0 = E0("c")
C1 = E1("c", ["occ"], ["vir"])
C2 = E2("c", ["occ"], ["vir"])
ket = C0 + C1 + C2
HC = H * ket
S = bra * HC
out = apply_wick(S)
out.resolve()
final = AExpression(Ex=out)
out = [at.connected() for at in final.terms]
ref = [True] * 19
ref[0] = ref[1] = ref[2] = ref[3] = False
self.assertTrue(ref == out)
print(final)
# first derivative wrt X
ket = ketE1("occ", "vir")
S = H * ket
out = apply_wick(S)
out.resolve()
final = AExpression(Ex=out)
final.sort_tensors()
final.transpose((1, 0))
print("dE/dX =")
print(final)
print("")
# second derivative wrt X*X*
bra = braE2("occ", "vir", "occ", "vir")
S = bra * H
out = apply_wick(S)
out.resolve()
final = AExpression(Ex=out)
final.sort_tensors()
print("d^2E/dX*dX* =")
print(final)
# second derivative wrt X*X
ket = ketE1("occ", "vir")
bra = braE1("occ", "vir")
S = bra * H * ket
out = apply_wick(S)
out.resolve()
final = AExpression(Ex=out)