def test_F_sym(self):
noa = 2
nva = 3
nob = 2
nvb = 3
Faa = test_utils.make_random_F(noa, nva)
Fbb = test_utils.make_random_F(nob, nvb)
F = spin_utils.F_to_spin(Faa, Fbb, noa, nva, nob, nvb)
z = F.oo[:noa,noa:]
s = numpy.linalg.norm(z) < self.thresh
err = "non-zero ab block of Foo"
self.assertTrue(s,err)
z = F.ov[:noa,nva:]
s = numpy.linalg.norm(z) < self.thresh
err = "non-zero ab block of Fov"
self.assertTrue(s,err)
z = F.vo[:nva,noa:]
s = numpy.linalg.norm(z) < self.thresh
err = "non-zero ab block of Fvo"
self.assertTrue(s,err)
z = F.vo[:nva,nva:]
s = numpy.linalg.norm(z) < self.thresh
err = "non-zero ab block of Fvv"
self.assertTrue(s,err)
def test_ucc_energy(self):
noa = self.no
nob = self.no
nva = self.nv
nvb = self.nv
na = noa + nva
nb = nob + nvb
no = noa + nob
nv = nva + nvb
Faa = test_utils.make_random_F(noa, nva)
Fbb = test_utils.make_random_F(nob, nvb)
# Direct integrals over a,b orbitals
Ia = test_utils.make_random_I_anti(noa, nva)
Ib = test_utils.make_random_I_anti(nob, nvb)
Iabab = test_utils.make_random_Ifull_gen(noa, nva, nob, nvb, noa, nva,
nob, nvb)
# Full antisymmetric spin-orbital tensor
I = spin_utils.int_to_spin2(Ia, Ib, Iabab, noa, nva, nob, nvb)
F = spin_utils.F_to_spin(Faa, Fbb, noa, nva, nob, nvb)
# initial T
T1a, T1b = test_utils.make_random_T1_spatial(noa, nva, nob, nvb)
T2aa, T2ab, T2bb = test_utils.make_random_T2_spatial(
noa, nva, nob, nvb)
T1 = spin_utils.T1_to_spin(T1a, T1b, noa, nva, nob, nvb)
T2 = spin_utils.T2_to_spin(T2aa, T2ab, T2bb, noa, nva, nob, nvb)
E_ref = cc_energy.cc_energy(T1, T2, F.ov, I.oovv)
E_out = cc_energy.ucc_energy((T1a, T1b), (T2aa, T2ab, T2bb), Faa.ov,
Fbb.ov, Ia.oovv, Ib.oovv, Iabab.oovv)
s = abs(E_ref - E_out) < self.thresh
err = "Error in ucc_energy"
self.assertTrue(s, err)
def test_uccsd_lambda(self):
noa = self.no
nob = self.no
nva = self.nv
nvb = self.nv
na = noa + nva
nb = nob + nvb
no = noa + nob
nv = nva + nvb
Fa = test_utils.make_random_F(noa, nva)
Fb = test_utils.make_random_F(nob, nvb)
# Direct integrals over a,b orbitals
Ia = test_utils.make_random_I_anti(noa, nva)
Ib = test_utils.make_random_I_anti(nob, nvb)
Iabab = test_utils.make_random_Ifull_gen(noa, nva, nob, nvb, noa, nva,
nob, nvb)
# Full antisymmetric spin-orbital tensor
I = spin_utils.int_to_spin2(Ia, Ib, Iabab, noa, nva, nob, nvb)
F = spin_utils.F_to_spin(Fa, Fb, noa, nva, nob, nvb)
# initial T
T1a, T1b = test_utils.make_random_T1_spatial(noa, nva, nob, nvb)
T2aa, T2ab, T2bb = test_utils.make_random_T2_spatial(
noa, nva, nob, nvb)
T1 = spin_utils.T1_to_spin(T1a, T1b, noa, nva, nob, nvb)
T2 = spin_utils.T2_to_spin(T2aa, T2ab, T2bb, noa, nva, nob, nvb)
# initial L
L1aold, L1bold = test_utils.make_random_T1_spatial(nva, noa, nvb, nob)
L2aaold, L2abold, L2bbold = test_utils.make_random_T2_spatial(
nva, noa, nvb, nob)
L1old = spin_utils.T1_to_spin(L1aold, L1bold, nva, noa, nvb, nob)
L2old = spin_utils.T2_to_spin(L2aaold, L2abold, L2bbold, nva, noa, nvb,
nob)
# Get updated Lambda using spin orbitals
L1_ref, L2_ref = cc_equations.ccsd_lambda_opt(F, I, L1old, L2old, T1,
T2)
# Get updated Lambda using unrestricted code
M1, M2 = cc_equations.uccsd_lambda_opt(Fa, Fb, Ia, Ib, Iabab,
(L1aold, L1bold),
(L2aaold, L2abold, L2bbold),
(T1a, T1b), (T2aa, T2ab, T2bb))
L1a, L1b = M1
L2aa, L2ab, L2bb = M2
L1 = spin_utils.T1_to_spin(L1a, L1b, nva, noa, nvb, nob)
L2 = spin_utils.T2_to_spin(L2aa, L2ab, L2bb, nva, noa, nvb, nob)
z1 = numpy.linalg.norm(L1 - L1_ref) / numpy.sqrt(L1.size)
z2 = numpy.linalg.norm(L2 - L2_ref) / numpy.sqrt(L2.size)
s1 = z1 < self.thresh
s2 = z2 < self.thresh
e1 = "Error in UCCSD L1"
e2 = "Error in UCCSD L2"
self.assertTrue(s1, e1)
self.assertTrue(s2, e2)
def test_uccsd(self):
noa = self.no
nob = self.no
nva = self.nv
nvb = self.nv
na = noa + nva
nb = nob + nvb
no = noa + nob
nv = nva + nvb
Faa = test_utils.make_random_F(noa, nva)
Fbb = test_utils.make_random_F(nob, nvb)
# Direct integrals over a,b orbitals
Ia = test_utils.make_random_I_anti(noa, nva)
Ib = test_utils.make_random_I_anti(nob, nvb)
I_abab = test_utils.make_random_Ifull_gen(noa, nva, nob, nvb, noa, nva,
nob, nvb)
# Full antisymmetric spin-orbital tensor
I = spin_utils.int_to_spin2(Ia, Ib, I_abab, noa, nva, nob, nvb)
F = spin_utils.F_to_spin(Faa, Fbb, noa, nva, nob, nvb)
# initial T
T1a, T1b = test_utils.make_random_T1_spatial(noa, nva, nob, nvb)
T2aa, T2ab, T2bb = test_utils.make_random_T2_spatial(
noa, nva, nob, nvb)
T1 = spin_utils.T1_to_spin(T1a, T1b, noa, nva, nob, nvb)
T2 = spin_utils.T2_to_spin(T2aa, T2ab, T2bb, noa, nva, nob, nvb)
# Update with spin orbitals
S1ref, S2ref = cc_equations.ccsd_stanton(F, I, T1, T2)
# Update with UCCSD
S1, S2 = cc_equations.uccsd_stanton(Faa, Fbb, Ia, Ib, I_abab,
(T1a, T1b), (T2aa, T2ab, T2bb))
S1a, S1b = S1
S2aa, S2ab, S2bb = S2
S1 = spin_utils.T1_to_spin(S1a, S1b, noa, nva, nob, nvb)
S2 = spin_utils.T2_to_spin(S2aa, S2ab, S2bb, noa, nva, nob, nvb)
z1 = numpy.linalg.norm(S1 - S1ref) / numpy.sqrt(S1.size)
z2 = numpy.linalg.norm(S2 - S2ref) / numpy.sqrt(S2.size)
s1 = z1 < self.thresh
s2 = z2 < self.thresh
e1 = "Error in UCCSD T1"
e2 = "Error in UCCSD T2"
self.assertTrue(s1, e1)
self.assertTrue(s2, e2)
def test_u1rdm(self):
noa = 3
nva = 5
nob = 2
nvb = 6
thresh = 1e-14
# use unrestricted one-particle property
Aa = test_utils.make_random_F(noa, nva)
Ab = test_utils.make_random_F(nob, nvb)
Atot = spin_utils.F_to_spin(Aa, Ab, noa, nva, nob, nvb)
# get unrestricted and general amplitudes
T1a, T1b = test_utils.make_random_T1_spatial(noa, nva, nob, nvb)
T2aa, T2ab, T2bb \
= test_utils.make_random_T2_spatial(noa, nva, nob, nvb)
L1a, L1b = test_utils.make_random_T1_spatial(nva, noa, nvb, nob)
L2aa, L2ab, L2bb \
= test_utils.make_random_T2_spatial(nva, noa, nvb, nob)
T1 = spin_utils.T1_to_spin(T1a, T1b, noa, nva, nob, nvb)
L1 = spin_utils.T1_to_spin(L1a, L1b, nva, noa, nvb, nob)
T2 = spin_utils.T2_to_spin(T2aa, T2ab, T2bb, noa, nva, nob, nvb)
L2 = spin_utils.T2_to_spin(L2aa, L2ab, L2bb, nva, noa, nvb, nob)
# make general pieces of 1-rdm
pia = L1.copy()
pba = cc_equations.ccsd_1rdm_ba_opt(T1, T2, L1, L2)
pji = cc_equations.ccsd_1rdm_ji_opt(T1, T2, L1, L2)
pai = cc_equations.ccsd_1rdm_ai_opt(T1, T2, L1, L2)
# make unrestricted 1-rdm
pia_a = L1a.copy()
pia_b = L1b.copy()
pba_a, pba_b = cc_equations.uccsd_1rdm_ba(
T1a, T1b, T2aa, T2ab, T2bb, L1a, L1b, L2aa, L2ab, L2bb)
pji_a, pji_b = cc_equations.uccsd_1rdm_ji(
T1a, T1b, T2aa, T2ab, T2bb, L1a, L1b, L2aa, L2ab, L2bb)
pai_a, pai_b = cc_equations.uccsd_1rdm_ai(
T1a, T1b, T2aa, T2ab, T2bb, L1a, L1b, L2aa, L2ab, L2bb)
# ia
ref = numpy.einsum('ia,ai->', pia, Atot.vo)
out = numpy.einsum('ia,ai->', pia_a, Aa.vo)
out += numpy.einsum('ia,ai->', pia_b, Ab.vo)
diff = abs(out - ref) / abs(ref)
self.assertTrue(diff < thresh, "Error in Pia: {}".format(diff))
# ba
ref = numpy.einsum('ba,ab->', pba, Atot.vv)
out = numpy.einsum('ba,ab->', pba_a, Aa.vv)
out += numpy.einsum('ba,ab->', pba_b, Ab.vv)
diff = abs(out - ref) / abs(ref)
self.assertTrue(diff < thresh, "Error in Pba: {}".format(diff))
# ji
ref = numpy.einsum('ji,ij->', pji, Atot.oo)
out = numpy.einsum('ji,ij->', pji_a, Aa.oo)
out += numpy.einsum('ji,ij->', pji_b, Ab.oo)
diff = abs(out - ref) / abs(ref)
self.assertTrue(diff < thresh, "Error in Pji: {}".format(diff))
# ai
ref = numpy.einsum('ai,ia->', pai, Atot.ov)
out = numpy.einsum('ai,ia->', pai_a, Aa.ov)
out += numpy.einsum('ai,ia->', pai_b, Ab.ov)
diff = abs(out - ref) / abs(ref)
self.assertTrue(diff < thresh, "Error in Pai: {}".format(diff))
