def OPDM(L, R, flavor):
display(
Markdown(
rf""" Computing OPDM for {flavor} (skipping summation for dummy variables)"""
))
i, j = symbols('i,j', below_fermi=True)
a, b = symbols('a,b', above_fermi=True)
PermutList = [PermutationOperator(i, j), PermutationOperator(a, b)]
oo = Fd(i) * F(j)
cc = BCH.level(oo, "SD")
g_oo = evaluate_deltas(wicks(L * cc * R, keep_only_fully_contracted=True))
g_oo = simplify_index_permutations(g_oo, PermutList)
index_rule = {'below': 'klmno', 'above': 'abcde'}
g_oo = substitute_dummies(g_oo,
new_indices=True,
pretty_indices=index_rule)
gamma = Symbol('\gamma_{ij}')
final_eq = Eq(gamma, g_oo)
display(final_eq)
ov = Fd(i) * F(a)
cc = BCH.level(ov, "SD")
g_ov = evaluate_deltas(wicks(L * cc * R, keep_only_fully_contracted=True))
g_ov = simplify_index_permutations(g_ov, PermutList)
index_rule = {'below': 'jklmn', 'above': 'bcdef'}
g_ov = substitute_dummies(g_ov,
new_indices=True,
pretty_indices=index_rule)
gamma = Symbol('\gamma_{ia}')
final_eq = Eq(gamma, g_ov)
display(final_eq)
vo = Fd(a) * F(i)
cc = BCH.level(vo, "SD")
g_vo = evaluate_deltas(wicks(L * cc * R, keep_only_fully_contracted=True))
g_vo = simplify_index_permutations(g_vo, PermutList)
index_rule = {'below': 'jklmn', 'above': 'bcdef'}
g_vo = substitute_dummies(g_vo,
new_indices=True,
pretty_indices=index_rule)
gamma = Symbol('\gamma_{ai}')
final_eq = Eq(gamma, g_vo)
display(final_eq)
vv = Fd(a) * F(b)
cc = BCH.level(vv, "SD")
g_vv = evaluate_deltas(wicks(L * cc * R, keep_only_fully_contracted=True))
g_vv = simplify_index_permutations(g_vv, PermutList)
index_rule = {'below': 'ijklm', 'above': 'cdefg'}
g_vv = substitute_dummies(g_vv,
new_indices=True,
pretty_indices=index_rule)
gamma = Symbol('\gamma_{ab}')
final_eq = Eq(gamma, g_vv)
display(final_eq)
def OPTDM(Lf1, Rf1, Lf2, Rf2, flavor1, flavor2):
display(
Markdown(
rf""" Computing Dyson OPTDM between {flavor1} $\rightarrow$ {flavor2} (skipping summation for dummy variables)"""
))
i = symbols('i', below_fermi=True)
a = symbols('a', above_fermi=True)
index_rule = {'below': 'jklmn', 'above': 'bcde'}
oo = Fd(i)
cc = BCH.level(oo, "SD")
g_oo = evaluate_deltas(
wicks(Lf2 * cc * Rf1, keep_only_fully_contracted=True))
g_oo = substitute_dummies(g_oo,
new_indices=True,
pretty_indices=index_rule)
gamma = Symbol('\gamma_i^{R}')
final_eq = Eq(gamma, g_oo)
display(final_eq)
ov = Fd(a)
cc = BCH.level(ov, "SD")
g_ov = evaluate_deltas(
wicks(Lf2 * cc * Rf1, keep_only_fully_contracted=True))
index_rule = {'below': 'jklmn', 'above': 'bcdef'}
g_ov = substitute_dummies(g_ov,
new_indices=True,
pretty_indices=index_rule)
gamma = Symbol('\gamma_a^{R}')
final_eq = Eq(gamma, g_ov)
display(final_eq)
vo = F(i)
cc = BCH.level(vo, "SD")
g_vo = evaluate_deltas(
wicks(Lf1 * cc * Rf2, keep_only_fully_contracted=True))
index_rule = {'below': 'jklmn', 'above': 'bcdef'}
g_vo = substitute_dummies(g_vo,
new_indices=True,
pretty_indices=index_rule)
gamma = Symbol('\gamma_i^{L}')
final_eq = Eq(gamma, g_vo)
display(final_eq)
vv = F(a)
cc = BCH.level(vv, "SD")
g_vv = evaluate_deltas(
wicks(Lf1 * cc * Rf2, keep_only_fully_contracted=True))
index_rule = {'below': 'ijklm', 'above': 'cdefg'}
g_vv = substitute_dummies(g_vv,
new_indices=True,
pretty_indices=index_rule)
gamma = Symbol('\gamma_a^{L}')
final_eq = Eq(gamma, g_vv)
display(final_eq)
def test_contraction():
i, j, k, l = symbols("i,j,k,l", below_fermi=True)
a, b, c, d = symbols("a,b,c,d", above_fermi=True)
p, q, r, s = symbols("p,q,r,s")
assert contraction(Fd(i), F(j)) == KroneckerDelta(i, j)
assert contraction(F(a), Fd(b)) == KroneckerDelta(a, b)
assert contraction(F(a), Fd(i)) == 0
assert contraction(Fd(a), F(i)) == 0
assert contraction(F(i), Fd(a)) == 0
assert contraction(Fd(i), F(a)) == 0
assert contraction(Fd(i), F(p)) == KroneckerDelta(i, p)
restr = evaluate_deltas(contraction(Fd(p), F(q)))
assert restr.is_only_below_fermi
restr = evaluate_deltas(contraction(F(p), Fd(q)))
assert restr.is_only_above_fermi
def test_contraction():
i,j,k,l = symbols('ijkl',below_fermi=True)
a,b,c,d = symbols('abcd',above_fermi=True)
p,q,r,s = symbols('pqrs')
assert contraction(Fd(i),F(j)) == KroneckerDelta(i,j)
assert contraction(F(a),Fd(b)) == KroneckerDelta(a,b)
assert contraction(F(a),Fd(i)) == 0
assert contraction(Fd(a),F(i)) == 0
assert contraction(F(i),Fd(a)) == 0
assert contraction(Fd(i),F(a)) == 0
assert contraction(Fd(i),F(p)) == KroneckerDelta(p,i)
restr = evaluate_deltas(contraction(Fd(p),F(q)))
assert restr.is_only_below_fermi
restr = evaluate_deltas(contraction(F(p),Fd(q)))
assert restr.is_only_above_fermi
def test_contraction():
i, j, k, l = symbols('i,j,k,l', below_fermi=True)
a, b, c, d = symbols('a,b,c,d', above_fermi=True)
p, q, r, s = symbols('p,q,r,s')
assert contraction(Fd(i), F(j)) == KroneckerDelta(i, j)
assert contraction(F(a), Fd(b)) == KroneckerDelta(a, b)
assert contraction(F(a), Fd(i)) == 0
assert contraction(Fd(a), F(i)) == 0
assert contraction(F(i), Fd(a)) == 0
assert contraction(Fd(i), F(a)) == 0
assert contraction(Fd(i), F(p)) == KroneckerDelta(i, p)
restr = evaluate_deltas(contraction(Fd(p), F(q)))
assert restr.is_only_below_fermi
restr = evaluate_deltas(contraction(F(p), Fd(q)))
assert restr.is_only_above_fermi
def test_contraction():
i, j, k, l = symbols("i,j,k,l", below_fermi=True)
a, b, c, d = symbols("a,b,c,d", above_fermi=True)
p, q, r, s = symbols("p,q,r,s")
assert contraction(Fd(i), F(j)) == KroneckerDelta(i, j)
assert contraction(F(a), Fd(b)) == KroneckerDelta(a, b)
assert contraction(F(a), Fd(i)) == 0
assert contraction(Fd(a), F(i)) == 0
assert contraction(F(i), Fd(a)) == 0
assert contraction(Fd(i), F(a)) == 0
assert contraction(Fd(i), F(p)) == KroneckerDelta(i, p)
restr = evaluate_deltas(contraction(Fd(p), F(q)))
assert restr.is_only_below_fermi
restr = evaluate_deltas(contraction(F(p), Fd(q)))
assert restr.is_only_above_fermi
raises(ContractionAppliesOnlyToFermions, lambda: contraction(B(a), Fd(b)))
def test_contraction():
i, j, k, l = symbols('i,j,k,l', below_fermi=True)
a, b, c, d = symbols('a,b,c,d', above_fermi=True)
p, q, r, s = symbols('p,q,r,s')
assert contraction(Fd(i), F(j)) == KroneckerDelta(i, j)
assert contraction(F(a), Fd(b)) == KroneckerDelta(a, b)
assert contraction(F(a), Fd(i)) == 0
assert contraction(Fd(a), F(i)) == 0
assert contraction(F(i), Fd(a)) == 0
assert contraction(Fd(i), F(a)) == 0
assert contraction(Fd(i), F(p)) == KroneckerDelta(i, p)
restr = evaluate_deltas(contraction(Fd(p), F(q)))
assert restr.is_only_below_fermi
restr = evaluate_deltas(contraction(F(p), Fd(q)))
assert restr.is_only_above_fermi
raises(ContractionAppliesOnlyToFermions, lambda: contraction(B(a), Fd(b)))
def level(H, expr):
pretty_dummies_dict = {
'above': 'defg',
'below': 'lmno',
'general': 'pqrst'
}
#display(Markdown
# (rf"""Calculating 4 nested commutators"""))
C = Commutator
T1, T2 = get_CC_operators()
T = T1 + T2
comm1 = wicks(C(H, T))
comm1 = evaluate_deltas(comm1)
comm1 = substitute_dummies(comm1)
T1, T2 = get_CC_operators()
T = T1 + T2
comm2 = wicks(C(comm1, T))
comm2 = evaluate_deltas(comm2)
comm2 = substitute_dummies(comm2)
T1, T2 = get_CC_operators()
T = T1 + T2
comm3 = wicks(C(comm2, T))
comm3 = evaluate_deltas(comm3)
comm3 = substitute_dummies(comm3)
T1, T2 = get_CC_operators()
T = T1 + T2
comm4 = wicks(C(comm3, T))
comm4 = evaluate_deltas(comm4)
comm4 = substitute_dummies(comm4)
eq = H + comm1 + comm2 / 2 + comm3 / 6 + comm4 / 24
eq = eq.expand()
eq = evaluate_deltas(eq)
eq = substitute_dummies(eq,
new_indices=True,
pretty_indices=pretty_dummies_dict)
return eq
def computeHausdorff(H):
print("Calculating 4 nested commutators")
C = Commutator
T1, T2 = get_T_operators()
T = T2
print("commutator 1...")
comm1 = wicks(C(H, T))
comm1 = evaluate_deltas(comm1)
comm1 = substitute_dummies(comm1)
T1, T2 = get_T_operators()
T = T2
print("commutator 2...")
comm2 = wicks(C(comm1, T))
comm2 = evaluate_deltas(comm2)
comm2 = substitute_dummies(comm2)
T1, T2 = get_T_operators()
T = T2
print("commutator 3...")
comm3 = wicks(C(comm2, T))
comm3 = evaluate_deltas(comm3)
comm3 = substitute_dummies(comm3)
T1, T2 = get_T_operators()
T = T2
print("commutator 4...")
comm4 = wicks(C(comm3, T))
comm4 = evaluate_deltas(comm4)
comm4 = substitute_dummies(comm4)
print("construct Hausdorff expansion...")
eq = H + comm1 + comm2 / 2 + comm3 / 6 + comm4 / 24
eq = eq.expand()
eq = evaluate_deltas(eq)
eq = substitute_dummies(eq,
new_indices=True,
pretty_indices=pretty_dummies_dict)
print("*********************")
print()
return eq
def compute_hausdorff(h, cluster_func, num_terms=4):
commutator = Commutator
comm_term = h
equation = comm_term
for i in range(num_terms):
t = sum(cluster_func())
comm_term = wicks(commutator(comm_term, t))
comm_term = substitute_dummies(evaluate_deltas(comm_term))
equation += comm_term / factorial(i + 1)
equation = equation.expand()
equation = evaluate_deltas(equation)
equation = substitute_dummies(equation,
new_indices=True,
pretty_indices=pretty_dummies)
return equation
def test_evaluate_deltas():
i, j, k = symbols("i,j,k")
r = KroneckerDelta(i, j) * KroneckerDelta(j, k)
assert evaluate_deltas(r) == KroneckerDelta(i, k)
r = KroneckerDelta(i, 0) * KroneckerDelta(j, k)
assert evaluate_deltas(r) == KroneckerDelta(i, 0) * KroneckerDelta(j, k)
r = KroneckerDelta(1, j) * KroneckerDelta(j, k)
assert evaluate_deltas(r) == KroneckerDelta(1, k)
r = KroneckerDelta(j, 2) * KroneckerDelta(k, j)
assert evaluate_deltas(r) == KroneckerDelta(2, k)
r = KroneckerDelta(i, 0) * KroneckerDelta(i, j) * KroneckerDelta(j, 1)
assert evaluate_deltas(r) == 0
r = (
KroneckerDelta(0, i)
* KroneckerDelta(0, j)
* KroneckerDelta(1, j)
* KroneckerDelta(1, j)
)
assert evaluate_deltas(r) == 0
def test_evaluate_deltas():
i, j, k = symbols('i,j,k')
r = KroneckerDelta(i, j) * KroneckerDelta(j, k)
assert evaluate_deltas(r) == KroneckerDelta(i, k)
r = KroneckerDelta(i, 0) * KroneckerDelta(j, k)
assert evaluate_deltas(r) == KroneckerDelta(i, 0) * KroneckerDelta(j, k)
r = KroneckerDelta(1, j) * KroneckerDelta(j, k)
assert evaluate_deltas(r) == KroneckerDelta(1, k)
r = KroneckerDelta(j, 2) * KroneckerDelta(k, j)
assert evaluate_deltas(r) == KroneckerDelta(2, k)
r = KroneckerDelta(i, 0) * KroneckerDelta(i, j) * KroneckerDelta(j, 1)
assert evaluate_deltas(r) == 0
r = (KroneckerDelta(0, i) * KroneckerDelta(0, j)
* KroneckerDelta(1, j) * KroneckerDelta(1, j))
assert evaluate_deltas(r) == 0
#Link to Second quant documentation: https://docs.sympy.org/latest/modules/physics/secondquant.html
pretty_dummies_dict = {
'above': 'abcdefgh',
'below': 'ijklmno',
'general': 'pqrstu'
}
p, q, r, s = symbols('p,q,r,s', cls=Dummy)
#Setup creation and annihilation operators
ap_dagger = Fd(p)
aq = F(q)
#Perform a contraction
contr = evaluate_deltas(contraction(ap_dagger, aq))
print("Example outputs")
print()
print("contraction(a_p^\dagger a_q): ", latex(contr))
print()
#Setup Hamiltonian, not on normal order form
h = AntiSymmetricTensor('h', (p, ), (q, ))
pq = ap_dagger * aq
V = AntiSymmetricTensor('V', (p, q), (r, s))
pqsr = Fd(p) * Fd(q) * F(s) * F(r)
H0 = h * pq
HI = Rational(1, 4) * V * pqsr
eqT2 = wicks(NO(Fd(i) * Fd(j) * F(b) * F(a)) * HN,
simplify_dummies=True,
keep_only_fully_contracted=True,
simplify_kronecker_deltas=True)
P = PermutationOperator
eqT2 = simplify_index_permutations(eqT2, [P(a, b), P(i, j)])
print("<Phi|HN|Phi_ij^ab = ", latex(eqT2))
print()
C = Commutator
T1, T2 = get_CC_operators()
T = T2
print("[HN,T]-term")
comm1 = wicks(C(HN, T))
comm1 = evaluate_deltas(comm1)
comm1 = substitute_dummies(comm1,
new_indices=True,
pretty_indices=pretty_dummies_dict)
print(
"<Phi|[HN,T]|Phi> = ",
latex(wicks(comm1, simplify_dummies=True,
keep_only_fully_contracted=True)))
eqT2 = wicks(NO(Fd(i) * Fd(j) * F(b) * F(a)) * comm1,
simplify_dummies=True,
keep_only_fully_contracted=True,
simplify_kronecker_deltas=True)
P = PermutationOperator
eqT2 = simplify_index_permutations(eqT2, [P(a, b), P(i, j)])
print("<Phi|[HN,T]|Phi_ij^ab = ", latex(eqT2))
print()
def main():
print()
print("Calculates the Coupled-Cluster energy- and amplitude equations")
print("See 'An Introduction to Coupled Cluster Theory' by")
print("T. Daniel Crawford and Henry F. Schaefer III")
print("http://www.ccc.uga.edu/lec_top/cc/html/review.html")
print()
# setup hamiltonian
p, q, r, s = symbols('p,q,r,s', cls=Dummy)
f = AntiSymmetricTensor('f', (p,), (q,))
pr = NO((Fd(p)*F(q)))
v = AntiSymmetricTensor('v', (p, q), (r, s))
pqsr = NO(Fd(p)*Fd(q)*F(s)*F(r))
H = f*pr + Rational(1, 4)*v*pqsr
print("Using the hamiltonian:", latex(H))
print("Calculating 4 nested commutators")
C = Commutator
T1, T2 = get_CC_operators()
T = T1 + T2
print("commutator 1...")
comm1 = wicks(C(H, T))
comm1 = evaluate_deltas(comm1)
comm1 = substitute_dummies(comm1)
T1, T2 = get_CC_operators()
T = T1 + T2
print("commutator 2...")
comm2 = wicks(C(comm1, T))
comm2 = evaluate_deltas(comm2)
comm2 = substitute_dummies(comm2)
T1, T2 = get_CC_operators()
T = T1 + T2
print("commutator 3...")
comm3 = wicks(C(comm2, T))
comm3 = evaluate_deltas(comm3)
comm3 = substitute_dummies(comm3)
T1, T2 = get_CC_operators()
T = T1 + T2
print("commutator 4...")
comm4 = wicks(C(comm3, T))
comm4 = evaluate_deltas(comm4)
comm4 = substitute_dummies(comm4)
print("construct Hausdoff expansion...")
eq = H + comm1 + comm2/2 + comm3/6 + comm4/24
eq = eq.expand()
eq = evaluate_deltas(eq)
eq = substitute_dummies(eq, new_indices=True,
pretty_indices=pretty_dummies_dict)
print("*********************")
print()
print("extracting CC equations from full Hbar")
i, j, k, l = symbols('i,j,k,l', below_fermi=True)
a, b, c, d = symbols('a,b,c,d', above_fermi=True)
print()
print("CC Energy:")
print(latex(wicks(eq, simplify_dummies=True,
keep_only_fully_contracted=True)))
print()
print("CC T1:")
eqT1 = wicks(NO(Fd(i)*F(a))*eq, simplify_kronecker_deltas=True, keep_only_fully_contracted=True)
eqT1 = substitute_dummies(eqT1)
print(latex(eqT1))
print()
print("CC T2:")
eqT2 = wicks(NO(Fd(i)*Fd(j)*F(b)*F(a))*eq, simplify_dummies=True, keep_only_fully_contracted=True, simplify_kronecker_deltas=True)
P = PermutationOperator
eqT2 = simplify_index_permutations(eqT2, [P(a, b), P(i, j)])
print(latex(eqT2))
comm2 = wicks(C(comm1,T),simplify_dummies=True, simplify_kronecker_deltas=True)
T1,T2 = get_CC_operators()
T = T1+ T2
print "comm3..."
comm3 = wicks(C(comm2,T),simplify_dummies=True, simplify_kronecker_deltas=True)
T1,T2 = get_CC_operators()
T = T1+ T2
print "comm4..."
comm4 = wicks(C(comm3,T),simplify_dummies=True, simplify_kronecker_deltas=True)
print "construct Hausdoff expansion..."
eq = H + comm1+comm2/2+comm3/6+comm4/24
eq = eq.expand()
eq = evaluate_deltas(eq)
eq = substitute_dummies(eq, new_indices=True, reverse_order=False)
print "*********************"
print
print "extracting CC equations from full Hbar"
i,j,k,l = symbols('ijkl',below_fermi=True)
a,b,c,d = symbols('abcd',above_fermi=True)
print
print "CC Energy:"
print latex(wicks(eq, simplify_dummies=True,
keep_only_fully_contracted=True))
print
print "CC T1:"
eqT1 = wicks(NO(Fd(i)*F(a))*eq, simplify_kronecker_deltas=True, keep_only_fully_contracted=True)
eqT1 = substitute_dummies(eqT1,reverse_order=False)
def main():
print
print "Calculates the Coupled-Cluster energy- and amplitude equations"
print "See 'An Introduction to Coupled Cluster Theory' by"
print "T. Daniel Crawford and Henry F. Schaefer III"
print "http://www.ccc.uga.edu/lec_top/cc/html/review.html"
print
# setup hamiltonian
p, q, r, s = symbols("pqrs", dummy=True)
f = AntiSymmetricTensor("f", (p,), (q,))
pr = NO((Fd(p) * F(q)))
v = AntiSymmetricTensor("v", (p, q), (r, s))
pqsr = NO(Fd(p) * Fd(q) * F(s) * F(r))
H = f * pr
# Uncomment the next line to use a 2-body hamiltonian:
# H=f*pr + Number(1,4)*v*pqsr
print "Using the hamiltonian:", latex(H)
print "Calculating nested commutators"
C = Commutator
T1, T2 = get_CC_operators()
T = T1 + T2
print "comm1..."
comm1 = wicks(C(H, T), simplify_dummies=True, simplify_kronecker_deltas=True)
T1, T2 = get_CC_operators()
T = T1 + T2
print "comm2..."
comm2 = wicks(C(comm1, T), simplify_dummies=True, simplify_kronecker_deltas=True)
T1, T2 = get_CC_operators()
T = T1 + T2
print "comm3..."
comm3 = wicks(C(comm2, T), simplify_dummies=True, simplify_kronecker_deltas=True)
T1, T2 = get_CC_operators()
T = T1 + T2
print "comm4..."
comm4 = wicks(C(comm3, T), simplify_dummies=True, simplify_kronecker_deltas=True)
print "construct Hausdoff expansion..."
eq = H + comm1 + comm2 / 2 + comm3 / 6 + comm4 / 24
eq = eq.expand()
eq = evaluate_deltas(eq)
eq = substitute_dummies(eq, new_indices=True, reverse_order=False, pretty_indices=pretty_dummies_dict)
print "*********************"
print
print "extracting CC equations from full Hbar"
i, j, k, l = symbols("ijkl", below_fermi=True)
a, b, c, d = symbols("abcd", above_fermi=True)
print
print "CC Energy:"
print latex(wicks(eq, simplify_dummies=True, keep_only_fully_contracted=True))
print
print "CC T1:"
eqT1 = wicks(NO(Fd(i) * F(a)) * eq, simplify_kronecker_deltas=True, keep_only_fully_contracted=True)
eqT1 = substitute_dummies(eqT1, reverse_order=False)
print latex(eqT1)
print
print "CC T2:"
eqT2 = wicks(
NO(Fd(i) * Fd(j) * F(b) * F(a)) * eq,
simplify_dummies=True,
keep_only_fully_contracted=True,
simplify_kronecker_deltas=True,
)
P = PermutationOperator
eqT2 = simplify_index_permutations(eqT2, [P(a, b), P(i, j)])
print latex(eqT2)
def main():
print()
print("Calculates the Coupled-Cluster energy- and amplitude equations")
print("See 'An Introduction to Coupled Cluster Theory' by")
print("T. Daniel Crawford and Henry F. Schaefer III")
print(
"Reference to a Lecture Series: http://vergil.chemistry.gatech.edu/notes/sahan-cc-2010.pdf"
)
print()
# setup hamiltonian
p, q, r, s = symbols('p,q,r,s', cls=Dummy)
f = AntiSymmetricTensor('f', (p, ), (q, ))
pr = NO(Fd(p) * F(q))
v = AntiSymmetricTensor('v', (p, q), (r, s))
pqsr = NO(Fd(p) * Fd(q) * F(s) * F(r))
H = f * pr + Rational(1, 4) * v * pqsr
print("Using the hamiltonian:", latex(H))
print("Calculating 4 nested commutators")
C = Commutator
T1, T2 = get_CC_operators()
T = T1 + T2
print("commutator 1...")
comm1 = wicks(C(H, T))
comm1 = evaluate_deltas(comm1)
comm1 = substitute_dummies(comm1)
T1, T2 = get_CC_operators()
T = T1 + T2
print("commutator 2...")
comm2 = wicks(C(comm1, T))
comm2 = evaluate_deltas(comm2)
comm2 = substitute_dummies(comm2)
T1, T2 = get_CC_operators()
T = T1 + T2
print("commutator 3...")
comm3 = wicks(C(comm2, T))
comm3 = evaluate_deltas(comm3)
comm3 = substitute_dummies(comm3)
T1, T2 = get_CC_operators()
T = T1 + T2
print("commutator 4...")
comm4 = wicks(C(comm3, T))
comm4 = evaluate_deltas(comm4)
comm4 = substitute_dummies(comm4)
print("construct Hausdorff expansion...")
eq = H + comm1 + comm2 / 2 + comm3 / 6 + comm4 / 24
eq = eq.expand()
eq = evaluate_deltas(eq)
eq = substitute_dummies(eq,
new_indices=True,
pretty_indices=pretty_dummies_dict)
print("*********************")
print()
print("extracting CC equations from full Hbar")
i, j, k, l = symbols('i,j,k,l', below_fermi=True)
a, b, c, d = symbols('a,b,c,d', above_fermi=True)
print()
print("CC Energy:")
print(
latex(wicks(eq, simplify_dummies=True,
keep_only_fully_contracted=True)))
# print("HERE")
# print("HERE")
# print("HERE")
# print(pycode(wicks(eq, simplify_dummies=True,
# keep_only_fully_contracted=True)))
# with open("cc_energy.py", "w") as f:
# f.
with open("ccsd.jl", "w") as f:
eq_energy = wicks(eq,
simplify_dummies=True,
keep_only_fully_contracted=True)
f.write(julia_code(eq_energy))
print()
print("CC T1:")
eqT1 = wicks(NO(Fd(i) * F(a)) * eq,
simplify_kronecker_deltas=True,
keep_only_fully_contracted=True)
eqT1 = substitute_dummies(eqT1)
print(latex(eqT1))
print()
print("CC T2:")
eqT2 = wicks(NO(Fd(i) * Fd(j) * F(b) * F(a)) * eq,
simplify_dummies=True,
keep_only_fully_contracted=True,
simplify_kronecker_deltas=True)
# P = PermutationOperator
# eqT2 = simplify_index_permutations(eqT2, [P(a, b), P(i, j)])
print(latex(eqT2))
print(latex(simplify(eqT2)))
def LVECTORS(L0, L1, L2, flavor):
display(
Markdown(
rf""" Computing left sigma amplitudes for {flavor} (skipping summation for dummy variables)"""
))
p, q, r, s = symbols('p,q,r,s', cls=Dummy)
f = AntiSymmetricTensor('f', (p, ), (q, ))
pr = NO((Fd(p) * F(q)))
v = AntiSymmetricTensor('v', (p, q), (r, s))
pqsr = NO(Fd(p) * Fd(q) * F(s) * F(r))
ham = f * pr + Rational(1, 4) * v * pqsr
cc = BCH.level(ham, "SD")
E_cc = evaluate_deltas(wicks(cc, keep_only_fully_contracted=True))
i, j, k = symbols('i,j,k', below_fermi=True)
a, b, c = symbols('a,b,c', above_fermi=True)
if flavor == "IP":
sig11 = evaluate_deltas(
wicks(L1 * (cc - E_cc) * F(i), keep_only_fully_contracted=True))
index_rule = {'below': 'jklmno', 'above': 'abcdefg'}
sig11 = substitute_dummies(sig11,
new_indices=True,
pretty_indices=index_rule)
if flavor == "EA":
sig11 = evaluate_deltas(
wicks(L1 * (cc - E_cc) * Fd(a), keep_only_fully_contracted=True))
index_rule = {'below': 'ijklmno', 'above': 'bcdefg'}
sig11 = substitute_dummies(sig11,
new_indices=True,
pretty_indices=index_rule)
if flavor == "DIP":
PermutList = [PermutationOperator(i, j)]
sig11 = evaluate_deltas(
wicks(L1 * (cc - E_cc) * F(j) * F(i),
keep_only_fully_contracted=True))
index_rule = {'below': 'klmno', 'above': 'abcdefg'}
sig11 = substitute_dummies(sig11,
new_indices=True,
pretty_indices=index_rule)
sig11 = simplify_index_permutations(sig11, PermutList)
if flavor == "DEA":
PermutList = [PermutationOperator(a, b)]
sig11 = evaluate_deltas(
wicks(L1 * (cc - E_cc) * Fd(a) * Fd(b),
keep_only_fully_contracted=True))
index_rule = {'below': 'ijklmno', 'above': 'cdefg'}
sig11 = substitute_dummies(sig11,
new_indices=True,
pretty_indices=index_rule)
sig11 = simplify_index_permutations(sig11, PermutList)
sigma_11 = Symbol('(L_{1}(\overline{H}_{SS}-E_{cc}))')
final_eq = Eq(sigma_11, sig11)
display(final_eq)
if flavor == "IP":
PermutList = [PermutationOperator(i, j)]
sig12 = evaluate_deltas(
wicks((L2 * cc) * F(i), keep_only_fully_contracted=True))
index_rule = {'below': 'jklmno', 'above': 'abcdefg'}
sig12 = substitute_dummies(sig12,
new_indices=True,
pretty_indices=index_rule)
sig12 = simplify_index_permutations(sig12, PermutList)
if flavor == "EA":
PermutList = [PermutationOperator(a, b)]
sig12 = evaluate_deltas(
wicks((L2 * cc) * Fd(a), keep_only_fully_contracted=True))
index_rule = {'below': 'ijklmno', 'above': 'bcdefg'}
sig12 = substitute_dummies(sig12,
new_indices=True,
pretty_indices=index_rule)
sig12 = simplify_index_permutations(sig12, PermutList)
if flavor == "DIP":
PermutList = [
PermutationOperator(i, j),
PermutationOperator(j, k),
PermutationOperator(i, k)
]
sig12 = evaluate_deltas(
wicks(L2 * cc * F(j) * F(i), keep_only_fully_contracted=True))
index_rule = {'below': 'klmno', 'above': 'abcdefg'}
sig12 = substitute_dummies(sig12,
new_indices=True,
pretty_indices=index_rule)
sig12 = simplify_index_permutations(sig12, PermutList)
if flavor == "DEA":
PermutList = [
PermutationOperator(a, b),
PermutationOperator(b, c),
PermutationOperator(a, c)
]
sig12 = evaluate_deltas(
wicks((L2 * cc) * Fd(a) * Fd(b), keep_only_fully_contracted=True))
index_rule = {'below': 'ijklmno', 'above': 'cdefg'}
sig12 = substitute_dummies(sig12,
new_indices=True,
pretty_indices=index_rule)
sig12 = simplify_index_permutations(sig12, PermutList)
sigma_12 = Symbol('(L_{2}\overline{H}_{DS})')
final_eq = Eq(sigma_12, sig12)
display(final_eq)
if flavor == "IP":
sig21 = evaluate_deltas(
wicks((L1 * cc) * Fd(a) * F(j) * F(i),
keep_only_fully_contracted=True))
index_rule = {'below': 'klmno', 'above': 'bcdefgh'}
sig21 = substitute_dummies(sig21,
new_indices=True,
pretty_indices=index_rule)
if flavor == "EA":
sig21 = evaluate_deltas(
wicks((L1 * cc) * Fd(a) * Fd(b) * F(i),
keep_only_fully_contracted=True))
index_rule = {'below': 'jklmno', 'above': 'cdefgh'}
sig21 = substitute_dummies(sig21,
new_indices=True,
pretty_indices=index_rule)
if flavor == "DIP":
PermutList = [PermutationOperator(i, j)]
sig21 = evaluate_deltas(
wicks(L1 * cc * Fd(a) * F(k) * F(j) * F(i),
keep_only_fully_contracted=True))
index_rule = {'below': 'lmno', 'above': 'bcdefgh'}
sig21 = substitute_dummies(sig21,
new_indices=True,
pretty_indices=index_rule)
sig21 = simplify_index_permutations(sig21, PermutList)
if flavor == "DEA":
PermutList = [PermutationOperator(a, b)]
sig21 = evaluate_deltas(
wicks((L1 * cc) * Fd(a) * Fd(b) * Fd(c) * F(i),
keep_only_fully_contracted=True))
index_rule = {'below': 'jklmno', 'above': 'defgh'}
sig21 = substitute_dummies(sig21,
new_indices=True,
pretty_indices=index_rule)
sig21 = simplify_index_permutations(sig21, PermutList)
sigma_21 = Symbol('(L_{1}\overline{H}_{SD})')
final_eq = Eq(sigma_21, sig21)
display(final_eq)
if flavor == "IP":
PermutList = [PermutationOperator(i, j)]
sig22 = evaluate_deltas(
wicks(L2 * (cc - E_cc) * Fd(a) * F(j) * F(i),
keep_only_fully_contracted=True))
index_rule = {'below': 'klmno', 'above': 'bcdefgh'}
sig22 = substitute_dummies(sig22,
new_indices=True,
pretty_indices=index_rule)
sig22 = simplify_index_permutations(sig22, PermutList)
if flavor == "EA":
PermutList = [PermutationOperator(a, b)]
sig22 = evaluate_deltas(
wicks(L2 * (cc - E_cc) * Fd(a) * Fd(b) * F(i),
keep_only_fully_contracted=True))
index_rule = {'below': 'jklmno', 'above': 'cdefgh'}
sig22 = substitute_dummies(sig22,
new_indices=True,
pretty_indices=index_rule)
sig22 = simplify_index_permutations(sig22, PermutList)
if flavor == "DIP":
PermutList = [
PermutationOperator(i, j),
PermutationOperator(j, k),
PermutationOperator(i, k)
]
sig22 = evaluate_deltas(
wicks(L2 * (cc - E_cc) * Fd(a) * F(k) * F(j) * F(i),
keep_only_fully_contracted=True))
index_rule = {'below': 'lmno', 'above': 'bcdefgh'}
sig22 = substitute_dummies(sig22,
new_indices=True,
pretty_indices=index_rule)
sig22 = simplify_index_permutations(sig22, PermutList)
if flavor == "DEA":
PermutList = [
PermutationOperator(a, b),
PermutationOperator(b, c),
PermutationOperator(a, c)
]
sig22 = evaluate_deltas(
wicks(L2 * (cc - E_cc) * Fd(a) * Fd(b) * Fd(c) * F(i),
keep_only_fully_contracted=True))
index_rule = {'below': 'jklmno', 'above': 'defgh'}
sig22 = substitute_dummies(sig22,
new_indices=True,
pretty_indices=index_rule)
sig22 = simplify_index_permutations(sig22, PermutList)
sigma_22 = Symbol('(L_{2}(\overline{H}_{DD}-E_{cc}))')
final_eq = Eq(sigma_22, sig22)
display(final_eq)
T = sum(get_ccsd_t_operators()) T_2 = sum(get_ccsd_t_operators()) T_t = sum(get_ccsd_t_operators(ast_symb="t(t)")) T_t_2 = sum(get_ccsd_t_operators(ast_symb="t(t)")) L = sum(get_ccsd_lambda_operators()) L_t = sum(get_ccsd_lambda_operators(ast_symb="l(t)")) tilde_t_eq = Rational(1, 1) tilde_t_eq += eval_equation(-L_t * T_t) tilde_t_eq += eval_equation(L_t * T) tilde_t_eq += eval_equation(-L_t * T_t * T) tilde_t_eq += eval_equation(Rational(1, 2) * L_t * T_t * T_t_2) tilde_t_eq += eval_equation(Rational(1, 2) * L_t * T * T_2) tilde_t_eq = tilde_t_eq.expand() tilde_t_eq = evaluate_deltas(tilde_t_eq) tilde_t_eq = substitute_dummies(tilde_t_eq, **sub_kwargs) tilde_eq = Rational(1, 1) tilde_eq += eval_equation(-L * T) tilde_eq += eval_equation(L * T_t) tilde_eq += eval_equation(-L * T * T_t) tilde_eq += eval_equation(Rational(1, 2) * L * T * T_2) tilde_eq += eval_equation(Rational(1, 2) * L * T_t * T_t_2) tilde_eq = tilde_eq.expand() tilde_eq = evaluate_deltas(tilde_eq) tilde_eq = substitute_dummies(tilde_eq, **sub_kwargs) print(latex(tilde_t_eq)) print(latex(tilde_eq))
(
"rho^{a}_{i} = ",
(
symbols("p", below_fermi=True, cls=Dummy),
symbols("q", above_fermi=True, cls=Dummy),
),
),
("rho^{j}_{i} = ", symbols("p, q", below_fermi=True, cls=Dummy)),
]
for label, (p, q) in symbol_list:
c_pq = Fd(p) * F(q)
T = sum(get_ccsd_t_operators())
L = sum(get_ccsd_lambda_operators())
# Only keep non-zero terms
rho_eq = eval_equation(c_pq)
rho_eq += eval_equation(Commutator(c_pq, T))
rho_eq += eval_equation(L * c_pq)
comm = Commutator(c_pq, T)
rho_eq += eval_equation(L * comm)
comm = Commutator(comm, sum(get_ccsd_t_operators()))
rho_eq += Rational(1, 2) * eval_equation(L * comm)
rho = rho_eq.expand()
rho = evaluate_deltas(rho)
rho = substitute_dummies(rho, **sub_kwargs)
print(label + latex(rho))
def TPDM(L, R, flavor):
display(
Markdown(
rf""" Computing TPDM for {flavor} (skipping summation for dummy variables)"""
))
i, j, k, l = symbols('i,j,k,l', below_fermi=True)
a, b, c, d = symbols('a,b,c,d', above_fermi=True)
oooo = Fd(i) * Fd(j) * F(l) * F(k)
cc = BCH.level(oooo, "SD")
g_oooo = evaluate_deltas(wicks(L * cc * R,
keep_only_fully_contracted=True))
PermutList = [PermutationOperator(i,j),PermutationOperator(i,k), \
PermutationOperator(i,l),PermutationOperator(j,k), \
PermutationOperator(j,l),PermutationOperator(k,l)]
g_oooo = simplify_index_permutations(g_oooo, PermutList)
index_rule = {'below': 'mnop', 'above': 'abcde'}
g_oooo = substitute_dummies(g_oooo,
new_indices=True,
pretty_indices=index_rule)
gamma = Symbol('\gamma_{ijkl}')
final_eq = Eq(gamma, g_oooo)
display(final_eq)
ooov = Fd(i) * Fd(j) * F(a) * F(k)
cc = BCH.level(ooov, "SD")
g_ooov = evaluate_deltas(wicks(L * cc * R,
keep_only_fully_contracted=True))
PermutList = [PermutationOperator(i,j),PermutationOperator(i,k), \
PermutationOperator(j,k)]
g_ooov = simplify_index_permutations(g_ooov, PermutList)
index_rule = {'below': 'lmnop', 'above': 'bcdef'}
g_ooov = substitute_dummies(g_ooov,
new_indices=True,
pretty_indices=index_rule)
gamma = Symbol('\gamma_{ijka}')
final_eq = Eq(gamma, g_oo)
display(final_eq)
ooov = Fd(i) * Fd(a) * F(k) * F(j)
cc = BCH.level(ooov, "SD")
g_ovoo = evaluate_deltas(wicks(L * cc * R,
keep_only_fully_contracted=True))
PermutList = [PermutationOperator(i,j),PermutationOperator(i,k), \
PermutationOperator(j,k)]
g_ovoo = simplify_index_permutations(g_ovoo, PermutList)
index_rule = {'below': 'lmnop', 'above': 'bcdef'}
g_ovoo = substitute_dummies(g_ovoo,
new_indices=True,
pretty_indices=index_rule)
gamma = Symbol('\gamma_{iajk}')
final_eq = Eq(gamma, g_ovoo)
display(final_eq)
ovov = Fd(i) * Fd(a) * F(b) * F(j)
cc = BCH.level(ovov, "SD")
g_ovov = evaluate_deltas(wicks(L * cc * R,
keep_only_fully_contracted=True))
PermutList = [PermutationOperator(i, j), PermutationOperator(a, b)]
g_ovov = simplify_index_permutations(g_ovov, PermutList)
index_rule = {'below': 'klmno', 'above': 'cdef'}
g_ovov = substitute_dummies(g_ovov,
new_indices=True,
pretty_indices=index_rule)
gamma = Symbol('\gamma_{iajb}')
final_eq = Eq(gamma, g_ovov)
display(final_eq)
ovvv = Fd(i) * Fd(a) * F(c) * F(b)
cc = BCH.level(ovvv, "SD")
g_ovvv = evaluate_deltas(wicks(L * cc * R,
keep_only_fully_contracted=True))
PermutList = [PermutationOperator(a,b),PermutationOperator(a,c), \
PermutationOperator(b,c)]
g_ovvv = simplify_index_permutations(g_ovvv, PermutList)
index_rule = {'below': 'jklmn', 'above': 'defg'}
g_ovvv = substitute_dummies(g_ovvv,
new_indices=True,
pretty_indices=index_rule)
gamma = Symbol('\gamma_{iabc}')
final_eq = Eq(gamma, g_ovvv)
display(final_eq)
oovv = Fd(i) * Fd(j) * F(b) * F(a)
cc = BCH.level(oovv, "SD")
g_oovv = evaluate_deltas(wicks(L * cc * R,
keep_only_fully_contracted=True))
PermutList = [PermutationOperator(i, j), PermutationOperator(a, b)]
g_oovv = simplify_index_permutations(g_oovv, PermutList)
index_rule = {'below': 'klmn', 'above': 'cdefg'}
g_oovv = substitute_dummies(g_oovv,
new_indices=True,
pretty_indices=index_rule)
gamma = Symbol('\gamma_{ijab}')
final_eq = Eq(gamma, g_oovv)
display(final_eq)
def eval_equation(eq):
eq = wicks(eq, **wicks_kwargs)
eq = evaluate_deltas(eq.expand())
eq = substitute_dummies(eq, **sub_kwargs)
return eq