def gen_fermi_twobody(label):
string = "pqsr"
c1 = it.permutations("ou")
c2 = it.permutations("ou", r=2)
ops = [Operator(label + "(oooo)", "p q sd rd")]
set_fermi("oooo", ops[0])
for i in it.product(c1, c2):
s = i[0] + i[1]
out = []
for ind, typ in zip(string, s):
if typ == 'o':
if ind in "pq":
out.append(ind)
elif ind in "sr":
out.append(ind + "d")
elif typ == 'u':
if ind in "pq":
out.append(ind + "d")
elif ind in "sr":
out.append(ind)
op = Operator(label + "(" + "".join(s) + ")", " ".join(out))
set_fermi(s, op)
ops.append(op)
op = Operator(label + "(uuuu)", "pd qd s r")
set_fermi("uuuu", op)
ops.append(op)
return ops
def gen_fermi_onebody(label):
ops = [Operator(label + "(oo)", "p qd"), Operator(label + "(uu)", "pd q")]
set_fermi("oo", ops[0])
set_fermi("uu", ops[1])
return ops
def gen_fermi_onebody(label):
ops = [
Operator(label+"(oo)", "p qd", typs="oo"),
Operator(label+"(ou)", "p q", typs="ou"),
Operator(label+"(uo)", "pd qd", typs="uo"),
Operator(label+"(uu)", "pd q", typs="uu")
]
return ops
def gen_fermi_threebody():
ops = [Operator("h3(uuouuo)", "pd qd r u t sd")]
set_fermi("uuouuo", ops[0])
#ops = [Operator("h3(uuouuo)", "pd qd r u t sd", typs="uuouuo")]
#set_fermi("uuouuo", ops[0])
return ops
def gen_fermi_twobody(label):
string = "pqsr"
ops = []
for i in range(4+1):
for j in it.combinations(range(4), i):
typs = ['o'] * 4
for indx in j:
typs[indx] = 'u'
typs = "".join(typs)
out = []
for ind, typ in zip(string, typs):
if typ == 'o':
if ind in "pq":
out.append(ind)
elif ind in "sr":
out.append(ind + "d")
elif typ == 'u':
if ind in "pq":
out.append(ind + "d")
elif ind in "sr":
out.append(ind)
op = Operator(label+f"({typs})", " ".join(out),
typs=typs,
weight=Fraction(1,2))
set_fermi(typs, op)
ops.append(op)
return ops
def run(h):
# aaa
bra = Operator("bra", "c b a k j i")
ket = Operator("ket", "id jd kd ad bd cd")
#bra = Operator("bra", "b a j i")
#bra = Operator("bra", "j b i a")
#bra = Operator("bra", "a3 a2 a1 i3 i2 i1")
#ket = Operator("ket", "i1d i2d i6d a1d a5d a6d")
#bra = Operator("bra", "a3 a2 a1 i3 i2 i1")
#ket = Operator("ket", "i1d i2d i6d a1d a5d a6d")
#ket = Operator("ket", "i1d i2d i3d a1d a2d a6d")
# aab
#bra = Operator("bra", "cb b a kb j i")
#ket = Operator("ket", "id jd kbd ad bd cbd")
# abb
#bra = Operator("bra", "cb bb a kb jb i")
#ket = Operator("ket", "id jbd kbd ad bbd cbd")
# bbb
#bra = Operator("bra", "cb bb ab kb jb ib")
#ket = Operator("ket", "ibd jbd kbd abd bbd cbd")
#bra = Operator("bra", "cb b a kb j i")
#ket = Operator("ket", "id jd kbd ad bd cbd")
for t in ts:
fs = OperatorString(bra * h * t * ket)
root_node = Node(fs)
wicks(root_node)
# Pretty Print
#lines, _, _, _ = get_utf8_tree(root_node)
#for line in lines:
# print(line)
#print(root_node.right.right.right.right.left.data)
#print(fs)
#root_node.print()
full = collect_fully_contracted(root_node)
#print(full)
#sys.exit()
new_eqs = []
new_weights = {}
if len(full) == 0:
continue
for i, eq in enumerate(full):
evs = [x.evaluate() for x in eq.deltas]
if 0 in evs:
continue
mv = h.eval_deltas(eq.deltas)
mt = t.eval_deltas(eq.deltas)
#equiv = new_eqs_weights[key]
#print(equiv)
#print(eq.deltas)
#print(eq.sign * eq.weight, mv)
new_eqs.append((eq.sign * eq.weight, mv, mt))
new_weights[(mv, mt)] = eq.sign * eq.weight
terms = list(zip(*new_eqs))
#print(terms)
if len(terms) > 0:
uniques = find_equiv(list(terms[1:]))
print("==================================")
print(h)
print('----------------')
for cnt, term in uniques:
print(int(math.sqrt(cnt)) * new_weights[term], term)
print("==================================\n")
new_terms.remove(term)
cnt += 1
uniques.append((cnt, tmp_terms[0]))
if len(new_terms) == 0:
break
tmp_terms = new_terms[:]
return uniques
hs = [
Operator("va(oooo)", "p q sd rd", typs='oooo', weight=Fraction(1, 2)),
Operator("va(ouou)", "p qd sd r", typs='ouou', weight=1),
Operator("va(oouu)", "p q s r", typs='oouu', weight=Fraction(1, 2)),
Operator("va(uuuu)", "pd qd s r", typs='uuuu', weight=Fraction(1, 2)),
Operator("vb(oooo)", "p qb sbd rd", typs='oooo', weight=1),
Operator("vb(ouou)", "p qbd sbd r", typs='ouou', weight=1),
Operator("vb(ouuo)", "p qbd sb rd", typs='ouuo', weight=1),
Operator("vb(uoou)", "pd qb sbd r", typs='uoou', weight=1),
Operator("vb(uouo)", "pd qb sb rd", typs='uouo', weight=1),
Operator("vb(uuuu)", "pd qbd sb r", typs='uuuu', weight=1),
Operator("vc(oooo)", "pb qb sbd rbd", typs='oooo', weight=Fraction(1, 2)),
Operator("vc(ouou)", "pb qbd sbd rb", typs='ouou', weight=1),
Operator("vc(uuuu)", "pbd qbd sb rb", typs='uuuu', weight=Fraction(1, 2)),
]
ts = [
new_terms.remove(term)
cnt += 1
uniques.append((cnt, tmp_terms[0]))
if len(new_terms) == 0:
break
tmp_terms = new_terms[:]
return uniques
hs = [
# h1 aa
Operator("h1a(oo)", "p qd", typs='oo'),
Operator("h1a(uu)", "pd q", typs='uu'),
# h1 bb
Operator("h1b(oo)", "pb qbd", typs='oo'),
Operator("h1b(uu)", "pbd qb", typs='uu'),
# h2 aa
Operator("h2a(oooo)", "p q sd rd", typs='oooo', weight=Fraction(1, 2)),
Operator("h2a(ouou)", "p qd sd r", typs='ouou', weight=1),
Operator("h2a(uuuu)", "pd qd s r", typs='uuuu', weight=Fraction(1, 2)),
# h2 ab
Operator("h2b(oooo)", "p qb sbd rd", typs='oooo', weight=1),
Operator("h2b(ouou)", "p qbd sbd r", typs='ouou', weight=1),
Operator("h2b(ouuo)", "p qbd sb rd", typs='ouuo', weight=1),
weight=Fraction(1,2))
set_fermi(typs, op)
ops.append(op)
return ops
if __name__ == "__main__":
ops = gen_fermi_onebody()
#ops = gen_fermi_twobody()
#ops = gen_fermi_threebody()
bra = Operator("bra", "c b a k j i")
ket = Operator("ket", "id jd kd ad bd dd")
#sys.exit()
for op in ops:
print('--------', op, '-----------')
fs = OperatorString(bra.string + op.string + ket.string)
root_node = Node(fs)
wicks(root_node)
full = collect_fully_contracted(root_node)
for eq in full:
evs = [kd.evaluate() for kd in eq[1]]
uniques.append((cnt, tmp_terms[0]))
if len(new_terms) == 0:
break
tmp_terms = new_terms[:]
return uniques
hs = [
Operator("h1a(oo)", "p qd", typs='oo'),
Operator("h1a(uu)", "pd q", typs='uu'),
Operator("h1b(oo)", "pb qbd", typs='oo'),
Operator("h1b(uu)", "pbd qb", typs='uu'),
Operator("h2a(oooo)", "p q sd rd", typs='oooo',
weight=Fraction(1,2)),
Operator("h2a(ouou)", "p qd sd r", typs='ouou',
weight=1),
Operator("h2a(uuuu)", "pd qd s r", typs='uuuu',
weight=Fraction(1,2)),
Operator("h2b(oooo)", "p qb sbd rd", typs='oooo',
weight=1),
Operator("h2b(ouou)", "p qbd sbd r", typs='ouou',
weight=1),