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)
def test_ccsd_T1(self):
H1 = one_e("f", ["occ", "vir"], norder=True)
H2 = two_e("I", ["occ", "vir"], norder=True)
H = H1 + H2
bra = braE1("occ", "vir")
T1 = E1("t", ["occ"], ["vir"])
T2 = E2("t", ["occ"], ["vir"])
T = T1 + T2
HT = commute(H, T)
HTT = commute(HT, T)
HTTT = commute(commute(commute(H2, T1), T1), T1)
S = bra*(H + HT + Fraction('1/2')*HTT + Fraction('1/6')*HTTT)
out = apply_wick(S)
out.resolve()
final = AExpression(Ex=out)
out = str(final) + "\n"
ref = get_ref("ccsd_T1.out")
self.assertTrue(ref == out)
from fractions import Fraction
from wick.expression import AExpression
from wick.wick import apply_wick
from wick.convenience import one_e, two_e, E1, E2, braEip1, Eip1, Eip2, commute
H1 = one_e("f", ["occ", "vir"], norder=True)
H2 = two_e("I", ["occ", "vir"], norder=True)
H = H1 + H2
bra = braEip1("occ")
T1 = E1("t", ["occ"], ["vir"])
T2 = E2("t", ["occ"], ["vir"])
R1 = Eip1("r", ["occ"])
R2 = Eip2("r", ["occ"], ["vir"])
T = T1 + T2
R = R1 + R2
HT = commute(H, T)
HTT = commute(HT, T)
HTTT = commute(HTT, T)
HTTTT = commute(HTTT, T)
Hbar = H + HT + Fraction('1/2') * HTT
S0 = Hbar
E0 = apply_wick(S0)
E0.resolve()
Hbar += Fraction('1/6') * HTTT + Fraction('1/24') * HTTTT
S = bra * (Hbar - E0) * R
from fractions import Fraction
from wick.expression import AExpression
from wick.wick import apply_wick
from wick.convenience import one_e, two_e, E1, E2, ketE1, commute
H1 = one_e("f", ["occ", "vir"], norder=True)
H2 = two_e("I", ["occ", "vir"], norder=True)
H = H1 + H2
T1 = E1("t", ["occ"], ["vir"])
T2 = E2("t", ["occ"], ["vir"])
T = T1 + T2
L1 = E1("L", ["vir"], ["occ"])
L2 = E2("L", ["vir"], ["occ"])
L = L1 + L2
ket = ketE1("occ", "vir")
HT = commute(H, T)
HTT = commute(HT, T)
HTTT = commute(HTT, T)
HTTTT = commute(HTTT, T)
Hbar = H + HT + Fraction('1/2') * HTT
Hbar += Fraction('1/6') * HTTT + Fraction('1/24') * HTTTT
# Pieces not proportaional to lambda
S = Hbar * ket
out = apply_wick(S)
out.resolve()
ex = AExpression(Ex=out)
from wick.expression import AExpression
from wick.wick import apply_wick
from wick.convenience import one_e, two_e, E0, E2, braE2
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")
C2 = E2("c", ["occ"], ["vir"])
ket = C0 + C2
HC = H * ket
S = bra * HC
out = apply_wick(S)
out.resolve()
final = AExpression(Ex=out)
print("Sigma2")
print(final)
S = HC
out = apply_wick(S)
out.resolve()
final = AExpression(Ex=out)
print("Sigma0")
print(final)
from wick.convenience import one_e, two_e, E1, E2, braE1, commute
index_key = {
"occ": "ijklmno",
"oa": "IJKLMNO",
"va": "ABCDEFG",
"vir": "abcdefg"
}
H1 = one_e("f", ["occ", "oa", "va", "vir"], norder=True, index_key=index_key)
H2 = two_e("I", ["occ", "oa", "va", "vir"], norder=True, index_key=index_key)
H = H1 + H2
bra = braE1("occ", "vir", index_key=index_key)
T1 = E1("t", ["occ", "oa"], ["va", "vir"], index_key=index_key)
T2 = E2("t", ["occ", "oa"], ["va", "vir"], index_key=index_key)
T = T1 + T2
HT = commute(H, T)
HTT = commute(HT, T)
HTTT = commute(commute(commute(H2, T1), T1), T1)
S = bra * H
out = apply_wick(S)
out.resolve()
final = AExpression(Ex=out)
print("Constant:")
print(final)
print("")
S = bra * HT