def testEea2(self):
bra = braEea2("occ", "vir", "vir")
ket = ketEea2("occ", "vir", "vir")
out = apply_wick(bra * ket)
aout = AExpression(Ex=out)
i = Idx(0, "occ")
a = Idx(0, "vir")
b = Idx(1, "vir")
k = Idx(2, "occ")
c = Idx(2, "vir")
d = Idx(3, "vir")
tensors = [Tensor([i, a, b], ""), Tensor([c, d, k], "")]
tr1 = Term(1, [], tensors, [], [Delta(i, k), Delta(a, c), Delta(b, d)])
tr2 = Term(
-1, [], tensors, [],
[Delta(i, k), Delta(a, d), Delta(b, c)])
ref = Expression([tr1, tr2])
aref = AExpression(Ex=ref)
self.assertTrue(aout.pmatch(aref))
op = Eea2("A", ["occ"], ["vir"])
out = apply_wick(bra * op)
out.resolve()
aout = AExpression(Ex=out)
ext = Tensor([a, b, i], "")
ten = Tensor([a, b, i], "A", sym=get_sym_ea2())
at1 = ATerm(scalar=1, sums=[], tensors=[ext, ten])
self.assertTrue(len(aout.terms) == 1)
self.assertTrue(at1.pmatch(aout.terms[0]))
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 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 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 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 testP1E1(self):
bra = braP1E1("nm", "occ", "vir")
ket = ketP1E1("nm", "occ", "vir")
out = apply_wick(bra * ket)
aout = AExpression(Ex=out)
x = Idx(0, "nm", fermion=False)
y = Idx(1, "nm", fermion=False)
i = Idx(0, "occ")
a = Idx(0, "vir")
j = Idx(1, "occ")
b = Idx(1, "vir")
tensors = [Tensor([x, i, a], ""), Tensor([y, b, j], "")]
tr1 = Term(1, [], tensors, [], [Delta(x, y), Delta(i, j), Delta(a, b)])
ref = Expression([tr1])
aref = AExpression(Ex=ref)
self.assertTrue(aout.pmatch(aref))
op = EPS1("A", ["nm"], ["occ"], ["vir"])
out = apply_wick(bra * op)
out.resolve()
aout = AExpression(Ex=out)
ext = Tensor([x, a, i], "")
t1 = Tensor([x, a, i], "A")
at1 = ATerm(scalar=1, sums=[], tensors=[ext, t1])
self.assertTrue(at1 == aout.terms[0])
def test_projector(self):
O1 = one_e("f", ["occ", "vir"])
O2 = one_e("g", ["occ", "vir"])
ref1 = apply_wick(O1)
ref2 = apply_wick(O2)
ref1.resolve()
ref2.resolve()
ref = AExpression(Ex=ref1 * ref2)
P = Expression([Term(1, [], [], [Projector()], [])])
out1 = apply_wick(O1 * P * O2)
out1.resolve()
out = AExpression(Ex=out1)
self.assertTrue(ref.pmatch(out))
def test_p2(self):
H = two_p("w")
bra = braP2("nm")
S2 = P2("S2old", ["nm"])
HT = commute(H, S2)
HTT = commute(HT, S2)
S = bra*(H + HT + 0.5*HTT)
out = apply_wick(S)
out.resolve()
final = AExpression(Ex=out)
out = str(final) + "\n"
ref = get_ref("p2_test.out")
self.assertTrue(ref == out)
def testP1(self):
bra = braP1("nm")
ket = ketP1("nm")
out = apply_wick(bra * ket)
aout = AExpression(Ex=out)
x = Idx(0, "nm", fermion=False)
y = Idx(1, "nm", fermion=False)
tensors = [Tensor([x], ""), Tensor([y], "")]
tr1 = Term(1, [], tensors, [], [Delta(x, y)])
ref = Expression([tr1])
aref = AExpression(Ex=ref)
self.assertTrue(aout.pmatch(aref))
op = P1("A", ["nm"])
out = apply_wick(bra * op)
out.resolve()
aout = AExpression(Ex=out)
ext = Tensor([x], "")
ten = Tensor([x], "A")
at1 = ATerm(scalar=1, sums=[], tensors=[ext, ten])
self.assertTrue(at1 == aout.terms[0])
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 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 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)
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_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 wick.expression import AExpression
from wick.wick import apply_wick
from wick.convenience import one_e, two_e, braE1, ketE1, braE2, ketE2
H1 = one_e("f", ["occ", "vir"], norder=True)
H2 = two_e("I", ["occ", "vir"], norder=True)
H = H1 + H2
# first derivative wrt X*
bra = braE1("occ", "vir")
S = bra * H
out = apply_wick(S)
out.resolve()
final = AExpression(Ex=out)
final.sort_tensors()
print("dE/dX* =")
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*
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
out = apply_wick(S)
out.resolve()
final = AExpression(Ex=out)
print(final)
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)
ex = ex.get_connected()
ex.sort_tensors()
print(ex)
print("")
# Connected pieces proportional to Lambda
S1 = L * S
out1 = apply_wick(S1)
out1.resolve()
ex1 = AExpression(Ex=out1)
ex1 = ex1.get_connected()
ex1.sort_tensors()
T2 = E2("t", ["occ"], ["vir"])
T = T1 + T2
L1 = E1("L", ["vir"], ["occ"])
L2 = E2("L", ["vir"], ["occ"])
L = L1 + L2
# ov block
operators = [FOperator(a, True), FOperator(i, False)]
pvo = Expression([Term(1, [], [Tensor([i, a], "")], operators, [])])
PT = commute(pvo, T)
PTT = commute(PT, T)
mid = pvo + PT + Fraction('1/2') * PTT
full = L * mid
out = apply_wick(full)
out.resolve()
final = AExpression(Ex=out)
print("P_{ov} = ")
print(final)
# vv block
operators = [FOperator(a, True), FOperator(b, False)]
pvv = Expression([Term(1, [], [Tensor([b, a], "")], operators, [])])
PT = commute(pvv, T)
PTT = commute(PT, T)
mid = pvv + PT + Fraction('1/2') * PTT
full = L * mid
out = apply_wick(full)
out.resolve()
