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 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 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 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 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 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 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_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 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 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*
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() # Subtract those terms that sum to zero S2 = L * ket * Hbar
L = L1 + L2 ket = ketE2("occ", "vir", "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 S = L*S out = apply_wick(S) out.resolve() ex = AExpression(Ex=out) ex = ex.get_connected() ex.sort_tensors() print(ex) print("")