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 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_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, 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) print("")