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_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*
from wick.expression import AExpression
from wick.wick import apply_wick
from wick.convenience import one_e, two_e, E1, braE1
H1 = one_e("f", ["occ", "vir"])
H2 = two_e("I", ["occ", "vir"])
H = H1 + H2
bra = braE1("occ", "vir")
ket = E1("c", ["occ"], ["vir"])
HC = H*ket
S = bra*HC
out = apply_wick(S)
out.resolve()
final = AExpression(Ex=out)
print(final)
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, 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)
