def test_eris_contract_vvvv_t2(self):
mol = gto.Mole()
nocca, noccb, nvira, nvirb = 5, 4, 12, 13
nvira_pair = nvira*(nvira+1)//2
nvirb_pair = nvirb*(nvirb+1)//2
numpy.random.seed(9)
t2 = numpy.random.random((nocca,noccb,nvira,nvirb))
eris = uccsd._ChemistsERIs()
eris.vvVV = numpy.random.random((nvira_pair,nvirb_pair))
eris.mol = mol
myucc.max_memory, bak = 0, myucc.max_memory
vt2 = eris._contract_vvVV_t2(myucc, t2, eris.vvVV)
myucc.max_memory = bak
self.assertAlmostEqual(lib.finger(vt2), 12.00904827896089, 11)
idxa = lib.square_mat_in_trilu_indices(nvira)
idxb = lib.square_mat_in_trilu_indices(nvirb)
vvVV = eris.vvVV[:,idxb][idxa]
ref = lib.einsum('acbd,ijcd->ijab', vvVV, t2)
self.assertAlmostEqual(abs(vt2 - ref).max(), 0, 11)
# _contract_VVVV_t2, testing complex and real mixed contraction
VVVV =(numpy.random.random((nvirb,nvirb,nvirb,nvirb)) +
numpy.random.random((nvirb,nvirb,nvirb,nvirb))*1j - (.5+.5j))
VVVV = VVVV + VVVV.transpose(1,0,3,2).conj()
VVVV = VVVV + VVVV.transpose(2,3,0,1)
eris.VVVV = VVVV
t2 = numpy.random.random((noccb,noccb,nvirb,nvirb))
t2 = t2 - t2.transpose(0,1,3,2)
t2 = t2 - t2.transpose(1,0,3,2)
myucc.max_memory, bak = 0, myucc.max_memory
vt2 = eris._contract_VVVV_t2(myucc, t2, eris.VVVV)
myucc.max_memory = bak
self.assertAlmostEqual(lib.finger(vt2), 47.903883794299404-50.501573400833429j, 11)
ref = lib.einsum('acbd,ijcd->ijab', eris.VVVV, t2)
self.assertAlmostEqual(abs(vt2 - ref).max(), 0, 11)
def test_eris_contract_vvvv_t2(self):
mol = gto.Mole()
nocca, noccb, nvira, nvirb = 5, 4, 12, 13
nvira_pair = nvira*(nvira+1)//2
nvirb_pair = nvirb*(nvirb+1)//2
numpy.random.seed(9)
t2 = numpy.random.random((nocca,noccb,nvira,nvirb))
eris = uccsd._ChemistsERIs()
eris.vvVV = numpy.random.random((nvira_pair,nvirb_pair))
eris.mol = mol
myucc.max_memory, bak = 0, myucc.max_memory
vt2 = eris._contract_vvVV_t2(myucc, t2, eris.vvVV)
myucc.max_memory = bak
self.assertAlmostEqual(lib.finger(vt2), 12.00904827896089, 11)
idxa = lib.square_mat_in_trilu_indices(nvira)
idxb = lib.square_mat_in_trilu_indices(nvirb)
vvVV = eris.vvVV[:,idxb][idxa]
ref = lib.einsum('acbd,ijcd->ijab', vvVV, t2)
self.assertAlmostEqual(abs(vt2 - ref).max(), 0, 11)
# _contract_VVVV_t2, testing complex and real mixed contraction
VVVV =(numpy.random.random((nvirb,nvirb,nvirb,nvirb)) +
numpy.random.random((nvirb,nvirb,nvirb,nvirb))*1j - (.5+.5j))
VVVV = VVVV + VVVV.transpose(1,0,3,2).conj()
VVVV = VVVV + VVVV.transpose(2,3,0,1)
eris.VVVV = VVVV
t2 = numpy.random.random((noccb,noccb,nvirb,nvirb))
t2 = t2 - t2.transpose(0,1,3,2)
t2 = t2 - t2.transpose(1,0,3,2)
myucc.max_memory, bak = 0, myucc.max_memory
vt2 = eris._contract_VVVV_t2(myucc, t2, eris.VVVV)
myucc.max_memory = bak
self.assertAlmostEqual(lib.finger(vt2), 47.903883794299404-50.501573400833429j, 11)
ref = lib.einsum('acbd,ijcd->ijab', eris.VVVV, t2)
self.assertAlmostEqual(abs(vt2 - ref).max(), 0, 11)
def test_update_amps1(self):
mf = scf.UHF(mol_s2)
numpy.random.seed(9)
nmo = mf_s2.mo_occ[0].size
mf.mo_coeff = numpy.random.random((2, nmo, nmo)) - 0.5
mf.mo_occ = numpy.zeros((2, nmo))
mf.mo_occ[0, :6] = 1
mf.mo_occ[1, :5] = 1
mycc = uccsd.UCCSD(mf)
nocca, noccb = 6, 5
nvira, nvirb = nmo - nocca, nmo - noccb
nvira_pair = nvira * (nvira + 1) // 2
nvirb_pair = nvirb * (nvirb + 1) // 2
eris = mycc.ao2mo()
fakeris = uccsd._ChemistsERIs()
fakeris.mo_coeff = eris.mo_coeff
fakeris.vvVV = eris.vvVV
fakeris.mol = mol_s2
t2ab = numpy.random.random((nocca, noccb, nvira, nvirb))
t1a = numpy.zeros((nocca, nvira))
t1b = numpy.zeros((noccb, nvirb))
self.assertAlmostEqual(lib.finger(mycc._add_vvVV(None, t2ab, fakeris)),
21.652482203108928, 9)
fakeris.vvVV = None
mycc.direct = True
mycc.max_memory = 0
self.assertAlmostEqual(lib.finger(mycc._add_vvVV(None, t2ab, fakeris)),
21.652482203108928, 9)
t1 = (numpy.random.random(
(nocca, nvira)), numpy.random.random((noccb, nvirb)))
t2 = (numpy.random.random((nocca, nocca, nvira, nvira)),
numpy.random.random((nocca, noccb, nvira, nvirb)),
numpy.random.random((noccb, noccb, nvirb, nvirb)))
t1, t2 = mycc.vector_to_amplitudes(mycc.amplitudes_to_vector(t1, t2))
t1, t2 = mycc.update_amps(t1, t2, eris)
self.assertAlmostEqual(lib.finger(t1[0]), 49.912690337392938, 10)
self.assertAlmostEqual(lib.finger(t1[1]), 74.596097348134776, 10)
self.assertAlmostEqual(lib.finger(t2[0]), -41.784696524955393, 10)
self.assertAlmostEqual(lib.finger(t2[1]), -9675.7677695314342, 7)
self.assertAlmostEqual(lib.finger(t2[2]), 270.75447826471577, 8)
self.assertAlmostEqual(lib.finger(mycc.amplitudes_to_vector(t1, t2)),
4341.9623137256776, 6)
def test_update_amps1(self):
mf = scf.UHF(mol_s2)
numpy.random.seed(9)
nmo = mf_s2.mo_occ[0].size
mf.mo_coeff = numpy.random.random((2,nmo,nmo)) - 0.5
mf.mo_occ = numpy.zeros((2,nmo))
mf.mo_occ[0,:6] = 1
mf.mo_occ[1,:5] = 1
mycc = uccsd.UCCSD(mf)
nocca, noccb = 6, 5
nvira, nvirb = nmo-nocca, nmo-noccb
nvira_pair = nvira*(nvira+1)//2
nvirb_pair = nvirb*(nvirb+1)//2
eris = mycc.ao2mo()
fakeris = uccsd._ChemistsERIs()
fakeris.mo_coeff = eris.mo_coeff
fakeris.vvVV = eris.vvVV
fakeris.mol = mol_s2
t2ab = numpy.random.random((nocca,noccb,nvira,nvirb))
t1a = numpy.zeros((nocca,nvira))
t1b = numpy.zeros((noccb,nvirb))
self.assertAlmostEqual(lib.finger(mycc._add_vvVV(None, t2ab, fakeris)), 21.652482203108928, 9)
fakeris.vvVV = None
mycc.direct = True
mycc.max_memory = 0
self.assertAlmostEqual(lib.finger(mycc._add_vvVV(None, t2ab, fakeris)), 21.652482203108928, 9)
t1 = (numpy.random.random((nocca,nvira)), numpy.random.random((noccb,nvirb)))
t2 = (numpy.random.random((nocca,nocca,nvira,nvira)),
numpy.random.random((nocca,noccb,nvira,nvirb)),
numpy.random.random((noccb,noccb,nvirb,nvirb)))
t1, t2 = mycc.vector_to_amplitudes(mycc.amplitudes_to_vector(t1, t2))
t1, t2 = mycc.update_amps(t1, t2, eris)
self.assertAlmostEqual(lib.finger(t1[0]), 49.912690337392938, 10)
self.assertAlmostEqual(lib.finger(t1[1]), 74.596097348134776, 10)
self.assertAlmostEqual(lib.finger(t2[0]), -41.784696524955393, 10)
self.assertAlmostEqual(lib.finger(t2[1]), -9675.7677695314342, 7)
self.assertAlmostEqual(lib.finger(t2[2]), 270.75447826471577, 8)
self.assertAlmostEqual(lib.finger(mycc.amplitudes_to_vector(t1, t2)), 4341.9623137256776, 6)
def test_update_amps2(self): # compare to gccsd.update_amps
mol = mol_s2
mf = mf_s2
myucc = uccsd.UCCSD(mf)
nocca, noccb = 6, 4
nmo = mol.nao_nr()
nvira, nvirb = nmo - nocca, nmo - noccb
numpy.random.seed(9)
t1 = [
numpy.random.random((nocca, nvira)) - .9,
numpy.random.random((noccb, nvirb)) - .9
]
t2 = [
numpy.random.random((nocca, nocca, nvira, nvira)) - .9,
numpy.random.random((nocca, noccb, nvira, nvirb)) - .9,
numpy.random.random((noccb, noccb, nvirb, nvirb)) - .9
]
t2[0] = t2[0] - t2[0].transpose(1, 0, 2, 3)
t2[0] = t2[0] - t2[0].transpose(0, 1, 3, 2)
t2[2] = t2[2] - t2[2].transpose(1, 0, 2, 3)
t2[2] = t2[2] - t2[2].transpose(0, 1, 3, 2)
mo_a = mf.mo_coeff[0] + numpy.sin(mf.mo_coeff[0]) * .01j
mo_b = mf.mo_coeff[1] + numpy.sin(mf.mo_coeff[1]) * .01j
nao = mo_a.shape[0]
eri = ao2mo.restore(1, mf._eri, nao)
eri0aa = lib.einsum('pqrs,pi,qj,rk,sl->ijkl', eri, mo_a.conj(), mo_a,
mo_a.conj(), mo_a)
eri0ab = lib.einsum('pqrs,pi,qj,rk,sl->ijkl', eri, mo_a.conj(), mo_a,
mo_b.conj(), mo_b)
eri0bb = lib.einsum('pqrs,pi,qj,rk,sl->ijkl', eri, mo_b.conj(), mo_b,
mo_b.conj(), mo_b)
eri0ba = eri0ab.transpose(2, 3, 0, 1)
nvira = nao - nocca
nvirb = nao - noccb
eris = uccsd._ChemistsERIs(mol)
eris.oooo = eri0aa[:nocca, :nocca, :nocca, :nocca].copy()
eris.ovoo = eri0aa[:nocca, nocca:, :nocca, :nocca].copy()
eris.oovv = eri0aa[:nocca, :nocca, nocca:, nocca:].copy()
eris.ovvo = eri0aa[:nocca, nocca:, nocca:, :nocca].copy()
eris.ovov = eri0aa[:nocca, nocca:, :nocca, nocca:].copy()
eris.ovvv = eri0aa[:nocca, nocca:, nocca:, nocca:].copy()
eris.vvvv = eri0aa[nocca:, nocca:, nocca:, nocca:].copy()
eris.OOOO = eri0bb[:noccb, :noccb, :noccb, :noccb].copy()
eris.OVOO = eri0bb[:noccb, noccb:, :noccb, :noccb].copy()
eris.OOVV = eri0bb[:noccb, :noccb, noccb:, noccb:].copy()
eris.OVVO = eri0bb[:noccb, noccb:, noccb:, :noccb].copy()
eris.OVOV = eri0bb[:noccb, noccb:, :noccb, noccb:].copy()
eris.OVVV = eri0bb[:noccb, noccb:, noccb:, noccb:].copy()
eris.VVVV = eri0bb[noccb:, noccb:, noccb:, noccb:].copy()
eris.ooOO = eri0ab[:nocca, :nocca, :noccb, :noccb].copy()
eris.ovOO = eri0ab[:nocca, nocca:, :noccb, :noccb].copy()
eris.ooVV = eri0ab[:nocca, :nocca, noccb:, noccb:].copy()
eris.ovVO = eri0ab[:nocca, nocca:, noccb:, :noccb].copy()
eris.ovOV = eri0ab[:nocca, nocca:, :noccb, noccb:].copy()
eris.ovVV = eri0ab[:nocca, nocca:, noccb:, noccb:].copy()
eris.vvVV = eri0ab[nocca:, nocca:, noccb:, noccb:].copy()
eris.OOoo = eri0ba[:noccb, :noccb, :nocca, :nocca].copy()
eris.OVoo = eri0ba[:noccb, noccb:, :nocca, :nocca].copy()
eris.OOvv = eri0ba[:noccb, :noccb, nocca:, nocca:].copy()
eris.OVvo = eri0ba[:noccb, noccb:, nocca:, :nocca].copy()
eris.OVov = eri0ba[:noccb, noccb:, :nocca, nocca:].copy()
eris.OVvv = eri0ba[:noccb, noccb:, nocca:, nocca:].copy()
eris.VVvv = eri0ba[noccb:, noccb:, nocca:, nocca:].copy()
eris.focka = numpy.diag(mf.mo_energy[0])
eris.fockb = numpy.diag(mf.mo_energy[1])
eris.mo_energy = mf.mo_energy
t1[0] = t1[0] + numpy.sin(t1[0]) * .05j
t1[1] = t1[1] + numpy.sin(t1[1]) * .05j
t2[0] = t2[0] + numpy.sin(t2[0]) * .05j
t2[1] = t2[1] + numpy.sin(t2[1]) * .05j
t2[2] = t2[2] + numpy.sin(t2[2]) * .05j
t1new_ref, t2new_ref = uccsd.update_amps(myucc, t1, t2, eris)
nocc = nocca + noccb
orbspin = numpy.zeros(nao * 2, dtype=int)
orbspin[1::2] = 1
orbspin[nocc - 1] = 0
orbspin[nocc] = 1
eri1 = numpy.zeros([nao * 2] * 4, dtype=numpy.complex)
idxa = numpy.where(orbspin == 0)[0]
idxb = numpy.where(orbspin == 1)[0]
eri1[idxa[:, None, None, None], idxa[:, None, None], idxa[:, None],
idxa] = eri0aa
eri1[idxa[:, None, None, None], idxa[:, None, None], idxb[:, None],
idxb] = eri0ab
eri1[idxb[:, None, None, None], idxb[:, None, None], idxa[:, None],
idxa] = eri0ba
eri1[idxb[:, None, None, None], idxb[:, None, None], idxb[:, None],
idxb] = eri0bb
eri1 = eri1.transpose(0, 2, 1, 3) - eri1.transpose(0, 2, 3, 1)
erig = gccsd._PhysicistsERIs()
erig.oooo = eri1[:nocc, :nocc, :nocc, :nocc].copy()
erig.ooov = eri1[:nocc, :nocc, :nocc, nocc:].copy()
erig.ovov = eri1[:nocc, nocc:, :nocc, nocc:].copy()
erig.ovvo = eri1[:nocc, nocc:, nocc:, :nocc].copy()
erig.oovv = eri1[:nocc, :nocc, nocc:, nocc:].copy()
erig.ovvv = eri1[:nocc, nocc:, nocc:, nocc:].copy()
erig.vvvv = eri1[nocc:, nocc:, nocc:, nocc:].copy()
mo_e = numpy.empty(nao * 2)
mo_e[orbspin == 0] = mf.mo_energy[0]
mo_e[orbspin == 1] = mf.mo_energy[1]
erig.fock = numpy.diag(mo_e)
erig.mo_energy = mo_e.real
myccg = gccsd.GCCSD(scf.addons.convert_to_ghf(mf))
t1 = myccg.spatial2spin(t1, orbspin)
t2 = myccg.spatial2spin(t2, orbspin)
t1new, t2new = gccsd.update_amps(myccg, t1, t2, erig)
t1new = myccg.spin2spatial(t1new, orbspin)
t2new = myccg.spin2spatial(t2new, orbspin)
self.assertAlmostEqual(abs(t1new[0] - t1new_ref[0]).max(), 0, 12)
self.assertAlmostEqual(abs(t1new[1] - t1new_ref[1]).max(), 0, 12)
self.assertAlmostEqual(abs(t2new[0] - t2new_ref[0]).max(), 0, 12)
self.assertAlmostEqual(abs(t2new[1] - t2new_ref[1]).max(), 0, 12)
self.assertAlmostEqual(abs(t2new[2] - t2new_ref[2]).max(), 0, 12)
def test_update_lambda_complex(self):
nocca, noccb = mol.nelec
nmo = mol.nao_nr()
nvira,nvirb = nmo-nocca, nmo-noccb
numpy.random.seed(9)
t1 = [numpy.random.random((nocca,nvira))-.9,
numpy.random.random((noccb,nvirb))-.9]
l1 = [numpy.random.random((nocca,nvira))-.9,
numpy.random.random((noccb,nvirb))-.9]
t2 = [numpy.random.random((nocca,nocca,nvira,nvira))-.9,
numpy.random.random((nocca,noccb,nvira,nvirb))-.9,
numpy.random.random((noccb,noccb,nvirb,nvirb))-.9]
t2[0] = t2[0] - t2[0].transpose(1,0,2,3)
t2[0] = t2[0] - t2[0].transpose(0,1,3,2)
t2[2] = t2[2] - t2[2].transpose(1,0,2,3)
t2[2] = t2[2] - t2[2].transpose(0,1,3,2)
l2 = [numpy.random.random((nocca,nocca,nvira,nvira))-.9,
numpy.random.random((nocca,noccb,nvira,nvirb))-.9,
numpy.random.random((noccb,noccb,nvirb,nvirb))-.9]
l2[0] = l2[0] - l2[0].transpose(1,0,2,3)
l2[0] = l2[0] - l2[0].transpose(0,1,3,2)
l2[2] = l2[2] - l2[2].transpose(1,0,2,3)
l2[2] = l2[2] - l2[2].transpose(0,1,3,2)
# eris = mycc.ao2mo()
# imds = make_intermediates(mycc, t1, t2, eris)
# l1new, l2new = update_lambda(mycc, t1, t2, l1, l2, eris, imds)
# print(lib.finger(l1new[0]) --104.55975252585894)
# print(lib.finger(l1new[1]) --241.12677819375281)
# print(lib.finger(l2new[0]) --0.4957533529669417)
# print(lib.finger(l2new[1]) - 15.46423057451851 )
# print(lib.finger(l2new[2]) - 5.8430776663704407)
nocca, noccb = mol.nelec
mo_a = mf.mo_coeff[0] + numpy.sin(mf.mo_coeff[0]) * .01j
mo_b = mf.mo_coeff[1] + numpy.sin(mf.mo_coeff[1]) * .01j
nao = mo_a.shape[0]
eri = ao2mo.restore(1, mf._eri, nao)
eri0aa = lib.einsum('pqrs,pi,qj,rk,sl->ijkl', eri, mo_a.conj(), mo_a, mo_a.conj(), mo_a)
eri0ab = lib.einsum('pqrs,pi,qj,rk,sl->ijkl', eri, mo_a.conj(), mo_a, mo_b.conj(), mo_b)
eri0bb = lib.einsum('pqrs,pi,qj,rk,sl->ijkl', eri, mo_b.conj(), mo_b, mo_b.conj(), mo_b)
eri0ba = eri0ab.transpose(2,3,0,1)
nvira = nao - nocca
nvirb = nao - noccb
eris = uccsd._ChemistsERIs(mol)
eris.oooo = eri0aa[:nocca,:nocca,:nocca,:nocca].copy()
eris.ovoo = eri0aa[:nocca,nocca:,:nocca,:nocca].copy()
eris.oovv = eri0aa[:nocca,:nocca,nocca:,nocca:].copy()
eris.ovvo = eri0aa[:nocca,nocca:,nocca:,:nocca].copy()
eris.ovov = eri0aa[:nocca,nocca:,:nocca,nocca:].copy()
eris.ovvv = eri0aa[:nocca,nocca:,nocca:,nocca:].copy()
eris.vvvv = eri0aa[nocca:,nocca:,nocca:,nocca:].copy()
eris.OOOO = eri0bb[:noccb,:noccb,:noccb,:noccb].copy()
eris.OVOO = eri0bb[:noccb,noccb:,:noccb,:noccb].copy()
eris.OOVV = eri0bb[:noccb,:noccb,noccb:,noccb:].copy()
eris.OVVO = eri0bb[:noccb,noccb:,noccb:,:noccb].copy()
eris.OVOV = eri0bb[:noccb,noccb:,:noccb,noccb:].copy()
eris.OVVV = eri0bb[:noccb,noccb:,noccb:,noccb:].copy()
eris.VVVV = eri0bb[noccb:,noccb:,noccb:,noccb:].copy()
eris.ooOO = eri0ab[:nocca,:nocca,:noccb,:noccb].copy()
eris.ovOO = eri0ab[:nocca,nocca:,:noccb,:noccb].copy()
eris.ooVV = eri0ab[:nocca,:nocca,noccb:,noccb:].copy()
eris.ovVO = eri0ab[:nocca,nocca:,noccb:,:noccb].copy()
eris.ovOV = eri0ab[:nocca,nocca:,:noccb,noccb:].copy()
eris.ovVV = eri0ab[:nocca,nocca:,noccb:,noccb:].copy()
eris.vvVV = eri0ab[nocca:,nocca:,noccb:,noccb:].copy()
eris.OOoo = eri0ba[:noccb,:noccb,:nocca,:nocca].copy()
eris.OVoo = eri0ba[:noccb,noccb:,:nocca,:nocca].copy()
eris.OOvv = eri0ba[:noccb,:noccb,nocca:,nocca:].copy()
eris.OVvo = eri0ba[:noccb,noccb:,nocca:,:nocca].copy()
eris.OVov = eri0ba[:noccb,noccb:,:nocca,nocca:].copy()
eris.OVvv = eri0ba[:noccb,noccb:,nocca:,nocca:].copy()
eris.VVvv = eri0ba[noccb:,noccb:,nocca:,nocca:].copy()
eris.focka = numpy.diag(mf.mo_energy[0])
eris.fockb = numpy.diag(mf.mo_energy[1])
eris.mo_energy = mf.mo_energy
t1[0] = t1[0] + numpy.sin(t1[0]) * .05j
t1[1] = t1[1] + numpy.sin(t1[1]) * .05j
t2[0] = t2[0] + numpy.sin(t2[0]) * .05j
t2[1] = t2[1] + numpy.sin(t2[1]) * .05j
t2[2] = t2[2] + numpy.sin(t2[2]) * .05j
l1[0] = l1[0] + numpy.sin(l1[0]) * .05j
l1[1] = l1[1] + numpy.sin(l1[1]) * .05j
l2[0] = l2[0] + numpy.sin(l2[0]) * .05j
l2[1] = l2[1] + numpy.sin(l2[1]) * .05j
l2[2] = l2[2] + numpy.sin(l2[2]) * .05j
imds = uccsd_lambda.make_intermediates(mycc, t1, t2, eris)
l1new_ref, l2new_ref = uccsd_lambda.update_lambda(mycc, t1, t2, l1, l2, eris, imds)
nocc = nocca + noccb
orbspin = numpy.zeros(nao*2, dtype=int)
orbspin[1::2] = 1
orbspin[nocc-1] = 0
orbspin[nocc ] = 1
eri1 = numpy.zeros([nao*2]*4, dtype=numpy.complex)
idxa = numpy.where(orbspin == 0)[0]
idxb = numpy.where(orbspin == 1)[0]
eri1[idxa[:,None,None,None],idxa[:,None,None],idxa[:,None],idxa] = eri0aa
eri1[idxa[:,None,None,None],idxa[:,None,None],idxb[:,None],idxb] = eri0ab
eri1[idxb[:,None,None,None],idxb[:,None,None],idxa[:,None],idxa] = eri0ba
eri1[idxb[:,None,None,None],idxb[:,None,None],idxb[:,None],idxb] = eri0bb
eri1 = eri1.transpose(0,2,1,3) - eri1.transpose(0,2,3,1)
erig = gccsd._PhysicistsERIs()
erig.oooo = eri1[:nocc,:nocc,:nocc,:nocc].copy()
erig.ooov = eri1[:nocc,:nocc,:nocc,nocc:].copy()
erig.ovov = eri1[:nocc,nocc:,:nocc,nocc:].copy()
erig.ovvo = eri1[:nocc,nocc:,nocc:,:nocc].copy()
erig.oovv = eri1[:nocc,:nocc,nocc:,nocc:].copy()
erig.ovvv = eri1[:nocc,nocc:,nocc:,nocc:].copy()
erig.vvvv = eri1[nocc:,nocc:,nocc:,nocc:].copy()
mo_e = numpy.empty(nao*2)
mo_e[orbspin==0] = mf.mo_energy[0]
mo_e[orbspin==1] = mf.mo_energy[1]
erig.fock = numpy.diag(mo_e)
erig.mo_energy = mo_e.real
myccg = gccsd.GCCSD(scf.addons.convert_to_ghf(mf))
t1 = myccg.spatial2spin(t1, orbspin)
t2 = myccg.spatial2spin(t2, orbspin)
l1 = myccg.spatial2spin(l1, orbspin)
l2 = myccg.spatial2spin(l2, orbspin)
imds = gccsd_lambda.make_intermediates(myccg, t1, t2, erig)
l1new, l2new = gccsd_lambda.update_lambda(myccg, t1, t2, l1, l2, erig, imds)
l1new = myccg.spin2spatial(l1new, orbspin)
l2new = myccg.spin2spatial(l2new, orbspin)
self.assertAlmostEqual(abs(l1new[0] - l1new_ref[0]).max(), 0, 11)
self.assertAlmostEqual(abs(l1new[1] - l1new_ref[1]).max(), 0, 11)
self.assertAlmostEqual(abs(l2new[0] - l2new_ref[0]).max(), 0, 11)
self.assertAlmostEqual(abs(l2new[1] - l2new_ref[1]).max(), 0, 11)
self.assertAlmostEqual(abs(l2new[2] - l2new_ref[2]).max(), 0, 11)
def test_update_amps2(self): # compare to gccsd.update_amps
mol = mol_s2
mf = mf_s2
myucc = uccsd.UCCSD(mf)
nocca, noccb = 6,4
nmo = mol.nao_nr()
nvira,nvirb = nmo-nocca, nmo-noccb
numpy.random.seed(9)
t1 = [numpy.random.random((nocca,nvira))-.9,
numpy.random.random((noccb,nvirb))-.9]
t2 = [numpy.random.random((nocca,nocca,nvira,nvira))-.9,
numpy.random.random((nocca,noccb,nvira,nvirb))-.9,
numpy.random.random((noccb,noccb,nvirb,nvirb))-.9]
t2[0] = t2[0] - t2[0].transpose(1,0,2,3)
t2[0] = t2[0] - t2[0].transpose(0,1,3,2)
t2[2] = t2[2] - t2[2].transpose(1,0,2,3)
t2[2] = t2[2] - t2[2].transpose(0,1,3,2)
mo_a = mf.mo_coeff[0] + numpy.sin(mf.mo_coeff[0]) * .01j
mo_b = mf.mo_coeff[1] + numpy.sin(mf.mo_coeff[1]) * .01j
nao = mo_a.shape[0]
eri = ao2mo.restore(1, mf._eri, nao)
eri0aa = lib.einsum('pqrs,pi,qj,rk,sl->ijkl', eri, mo_a.conj(), mo_a, mo_a.conj(), mo_a)
eri0ab = lib.einsum('pqrs,pi,qj,rk,sl->ijkl', eri, mo_a.conj(), mo_a, mo_b.conj(), mo_b)
eri0bb = lib.einsum('pqrs,pi,qj,rk,sl->ijkl', eri, mo_b.conj(), mo_b, mo_b.conj(), mo_b)
eri0ba = eri0ab.transpose(2,3,0,1)
nvira = nao - nocca
nvirb = nao - noccb
eris = uccsd._ChemistsERIs(mol)
eris.oooo = eri0aa[:nocca,:nocca,:nocca,:nocca].copy()
eris.ovoo = eri0aa[:nocca,nocca:,:nocca,:nocca].copy()
eris.oovv = eri0aa[:nocca,:nocca,nocca:,nocca:].copy()
eris.ovvo = eri0aa[:nocca,nocca:,nocca:,:nocca].copy()
eris.ovov = eri0aa[:nocca,nocca:,:nocca,nocca:].copy()
eris.ovvv = eri0aa[:nocca,nocca:,nocca:,nocca:].copy()
eris.vvvv = eri0aa[nocca:,nocca:,nocca:,nocca:].copy()
eris.OOOO = eri0bb[:noccb,:noccb,:noccb,:noccb].copy()
eris.OVOO = eri0bb[:noccb,noccb:,:noccb,:noccb].copy()
eris.OOVV = eri0bb[:noccb,:noccb,noccb:,noccb:].copy()
eris.OVVO = eri0bb[:noccb,noccb:,noccb:,:noccb].copy()
eris.OVOV = eri0bb[:noccb,noccb:,:noccb,noccb:].copy()
eris.OVVV = eri0bb[:noccb,noccb:,noccb:,noccb:].copy()
eris.VVVV = eri0bb[noccb:,noccb:,noccb:,noccb:].copy()
eris.ooOO = eri0ab[:nocca,:nocca,:noccb,:noccb].copy()
eris.ovOO = eri0ab[:nocca,nocca:,:noccb,:noccb].copy()
eris.ooVV = eri0ab[:nocca,:nocca,noccb:,noccb:].copy()
eris.ovVO = eri0ab[:nocca,nocca:,noccb:,:noccb].copy()
eris.ovOV = eri0ab[:nocca,nocca:,:noccb,noccb:].copy()
eris.ovVV = eri0ab[:nocca,nocca:,noccb:,noccb:].copy()
eris.vvVV = eri0ab[nocca:,nocca:,noccb:,noccb:].copy()
eris.OOoo = eri0ba[:noccb,:noccb,:nocca,:nocca].copy()
eris.OVoo = eri0ba[:noccb,noccb:,:nocca,:nocca].copy()
eris.OOvv = eri0ba[:noccb,:noccb,nocca:,nocca:].copy()
eris.OVvo = eri0ba[:noccb,noccb:,nocca:,:nocca].copy()
eris.OVov = eri0ba[:noccb,noccb:,:nocca,nocca:].copy()
eris.OVvv = eri0ba[:noccb,noccb:,nocca:,nocca:].copy()
eris.VVvv = eri0ba[noccb:,noccb:,nocca:,nocca:].copy()
eris.focka = numpy.diag(mf.mo_energy[0])
eris.fockb = numpy.diag(mf.mo_energy[1])
eris.mo_energy = mf.mo_energy
t1[0] = t1[0] + numpy.sin(t1[0]) * .05j
t1[1] = t1[1] + numpy.sin(t1[1]) * .05j
t2[0] = t2[0] + numpy.sin(t2[0]) * .05j
t2[1] = t2[1] + numpy.sin(t2[1]) * .05j
t2[2] = t2[2] + numpy.sin(t2[2]) * .05j
t1new_ref, t2new_ref = uccsd.update_amps(myucc, t1, t2, eris)
nocc = nocca + noccb
orbspin = numpy.zeros(nao*2, dtype=int)
orbspin[1::2] = 1
orbspin[nocc-1] = 0
orbspin[nocc ] = 1
eri1 = numpy.zeros([nao*2]*4, dtype=numpy.complex)
idxa = numpy.where(orbspin == 0)[0]
idxb = numpy.where(orbspin == 1)[0]
eri1[idxa[:,None,None,None],idxa[:,None,None],idxa[:,None],idxa] = eri0aa
eri1[idxa[:,None,None,None],idxa[:,None,None],idxb[:,None],idxb] = eri0ab
eri1[idxb[:,None,None,None],idxb[:,None,None],idxa[:,None],idxa] = eri0ba
eri1[idxb[:,None,None,None],idxb[:,None,None],idxb[:,None],idxb] = eri0bb
eri1 = eri1.transpose(0,2,1,3) - eri1.transpose(0,2,3,1)
erig = gccsd._PhysicistsERIs()
erig.oooo = eri1[:nocc,:nocc,:nocc,:nocc].copy()
erig.ooov = eri1[:nocc,:nocc,:nocc,nocc:].copy()
erig.ovov = eri1[:nocc,nocc:,:nocc,nocc:].copy()
erig.ovvo = eri1[:nocc,nocc:,nocc:,:nocc].copy()
erig.oovv = eri1[:nocc,:nocc,nocc:,nocc:].copy()
erig.ovvv = eri1[:nocc,nocc:,nocc:,nocc:].copy()
erig.vvvv = eri1[nocc:,nocc:,nocc:,nocc:].copy()
mo_e = numpy.empty(nao*2)
mo_e[orbspin==0] = mf.mo_energy[0]
mo_e[orbspin==1] = mf.mo_energy[1]
erig.fock = numpy.diag(mo_e)
erig.mo_energy = mo_e.real
myccg = gccsd.GCCSD(scf.addons.convert_to_ghf(mf))
t1 = myccg.spatial2spin(t1, orbspin)
t2 = myccg.spatial2spin(t2, orbspin)
t1new, t2new = gccsd.update_amps(myccg, t1, t2, erig)
t1new = myccg.spin2spatial(t1new, orbspin)
t2new = myccg.spin2spatial(t2new, orbspin)
self.assertAlmostEqual(abs(t1new[0] - t1new_ref[0]).max(), 0, 12)
self.assertAlmostEqual(abs(t1new[1] - t1new_ref[1]).max(), 0, 12)
self.assertAlmostEqual(abs(t2new[0] - t2new_ref[0]).max(), 0, 12)
self.assertAlmostEqual(abs(t2new[1] - t2new_ref[1]).max(), 0, 12)
self.assertAlmostEqual(abs(t2new[2] - t2new_ref[2]).max(), 0, 12)
def test_update_lambda_complex(self):
nocca, noccb = mol.nelec
nmo = mol.nao_nr()
nvira, nvirb = nmo - nocca, nmo - noccb
numpy.random.seed(9)
t1 = [
numpy.random.random((nocca, nvira)) - .9,
numpy.random.random((noccb, nvirb)) - .9
]
l1 = [
numpy.random.random((nocca, nvira)) - .9,
numpy.random.random((noccb, nvirb)) - .9
]
t2 = [
numpy.random.random((nocca, nocca, nvira, nvira)) - .9,
numpy.random.random((nocca, noccb, nvira, nvirb)) - .9,
numpy.random.random((noccb, noccb, nvirb, nvirb)) - .9
]
t2[0] = t2[0] - t2[0].transpose(1, 0, 2, 3)
t2[0] = t2[0] - t2[0].transpose(0, 1, 3, 2)
t2[2] = t2[2] - t2[2].transpose(1, 0, 2, 3)
t2[2] = t2[2] - t2[2].transpose(0, 1, 3, 2)
l2 = [
numpy.random.random((nocca, nocca, nvira, nvira)) - .9,
numpy.random.random((nocca, noccb, nvira, nvirb)) - .9,
numpy.random.random((noccb, noccb, nvirb, nvirb)) - .9
]
l2[0] = l2[0] - l2[0].transpose(1, 0, 2, 3)
l2[0] = l2[0] - l2[0].transpose(0, 1, 3, 2)
l2[2] = l2[2] - l2[2].transpose(1, 0, 2, 3)
l2[2] = l2[2] - l2[2].transpose(0, 1, 3, 2)
# eris = mycc.ao2mo()
# imds = make_intermediates(mycc, t1, t2, eris)
# l1new, l2new = update_lambda(mycc, t1, t2, l1, l2, eris, imds)
# print(lib.finger(l1new[0]) --104.55975252585894)
# print(lib.finger(l1new[1]) --241.12677819375281)
# print(lib.finger(l2new[0]) --0.4957533529669417)
# print(lib.finger(l2new[1]) - 15.46423057451851 )
# print(lib.finger(l2new[2]) - 5.8430776663704407)
nocca, noccb = mol.nelec
mo_a = mf.mo_coeff[0] + numpy.sin(mf.mo_coeff[0]) * .01j
mo_b = mf.mo_coeff[1] + numpy.sin(mf.mo_coeff[1]) * .01j
nao = mo_a.shape[0]
eri = ao2mo.restore(1, mf._eri, nao)
eri0aa = lib.einsum('pqrs,pi,qj,rk,sl->ijkl', eri, mo_a.conj(), mo_a,
mo_a.conj(), mo_a)
eri0ab = lib.einsum('pqrs,pi,qj,rk,sl->ijkl', eri, mo_a.conj(), mo_a,
mo_b.conj(), mo_b)
eri0bb = lib.einsum('pqrs,pi,qj,rk,sl->ijkl', eri, mo_b.conj(), mo_b,
mo_b.conj(), mo_b)
eri0ba = eri0ab.transpose(2, 3, 0, 1)
nvira = nao - nocca
nvirb = nao - noccb
eris = uccsd._ChemistsERIs(mol)
eris.oooo = eri0aa[:nocca, :nocca, :nocca, :nocca].copy()
eris.ovoo = eri0aa[:nocca, nocca:, :nocca, :nocca].copy()
eris.oovv = eri0aa[:nocca, :nocca, nocca:, nocca:].copy()
eris.ovvo = eri0aa[:nocca, nocca:, nocca:, :nocca].copy()
eris.ovov = eri0aa[:nocca, nocca:, :nocca, nocca:].copy()
eris.ovvv = eri0aa[:nocca, nocca:, nocca:, nocca:].copy()
eris.vvvv = eri0aa[nocca:, nocca:, nocca:, nocca:].copy()
eris.OOOO = eri0bb[:noccb, :noccb, :noccb, :noccb].copy()
eris.OVOO = eri0bb[:noccb, noccb:, :noccb, :noccb].copy()
eris.OOVV = eri0bb[:noccb, :noccb, noccb:, noccb:].copy()
eris.OVVO = eri0bb[:noccb, noccb:, noccb:, :noccb].copy()
eris.OVOV = eri0bb[:noccb, noccb:, :noccb, noccb:].copy()
eris.OVVV = eri0bb[:noccb, noccb:, noccb:, noccb:].copy()
eris.VVVV = eri0bb[noccb:, noccb:, noccb:, noccb:].copy()
eris.ooOO = eri0ab[:nocca, :nocca, :noccb, :noccb].copy()
eris.ovOO = eri0ab[:nocca, nocca:, :noccb, :noccb].copy()
eris.ooVV = eri0ab[:nocca, :nocca, noccb:, noccb:].copy()
eris.ovVO = eri0ab[:nocca, nocca:, noccb:, :noccb].copy()
eris.ovOV = eri0ab[:nocca, nocca:, :noccb, noccb:].copy()
eris.ovVV = eri0ab[:nocca, nocca:, noccb:, noccb:].copy()
eris.vvVV = eri0ab[nocca:, nocca:, noccb:, noccb:].copy()
eris.OOoo = eri0ba[:noccb, :noccb, :nocca, :nocca].copy()
eris.OVoo = eri0ba[:noccb, noccb:, :nocca, :nocca].copy()
eris.OOvv = eri0ba[:noccb, :noccb, nocca:, nocca:].copy()
eris.OVvo = eri0ba[:noccb, noccb:, nocca:, :nocca].copy()
eris.OVov = eri0ba[:noccb, noccb:, :nocca, nocca:].copy()
eris.OVvv = eri0ba[:noccb, noccb:, nocca:, nocca:].copy()
eris.VVvv = eri0ba[noccb:, noccb:, nocca:, nocca:].copy()
eris.focka = numpy.diag(mf.mo_energy[0])
eris.fockb = numpy.diag(mf.mo_energy[1])
t1[0] = t1[0] + numpy.sin(t1[0]) * .05j
t1[1] = t1[1] + numpy.sin(t1[1]) * .05j
t2[0] = t2[0] + numpy.sin(t2[0]) * .05j
t2[1] = t2[1] + numpy.sin(t2[1]) * .05j
t2[2] = t2[2] + numpy.sin(t2[2]) * .05j
l1[0] = l1[0] + numpy.sin(l1[0]) * .05j
l1[1] = l1[1] + numpy.sin(l1[1]) * .05j
l2[0] = l2[0] + numpy.sin(l2[0]) * .05j
l2[1] = l2[1] + numpy.sin(l2[1]) * .05j
l2[2] = l2[2] + numpy.sin(l2[2]) * .05j
imds = uccsd_lambda.make_intermediates(mycc, t1, t2, eris)
l1new_ref, l2new_ref = uccsd_lambda.update_lambda(
mycc, t1, t2, l1, l2, eris, imds)
nocc = nocca + noccb
orbspin = numpy.zeros(nao * 2, dtype=int)
orbspin[1::2] = 1
orbspin[nocc - 1] = 0
orbspin[nocc] = 1
eri1 = numpy.zeros([nao * 2] * 4, dtype=numpy.complex)
idxa = numpy.where(orbspin == 0)[0]
idxb = numpy.where(orbspin == 1)[0]
eri1[idxa[:, None, None, None], idxa[:, None, None], idxa[:, None],
idxa] = eri0aa
eri1[idxa[:, None, None, None], idxa[:, None, None], idxb[:, None],
idxb] = eri0ab
eri1[idxb[:, None, None, None], idxb[:, None, None], idxa[:, None],
idxa] = eri0ba
eri1[idxb[:, None, None, None], idxb[:, None, None], idxb[:, None],
idxb] = eri0bb
eri1 = eri1.transpose(0, 2, 1, 3) - eri1.transpose(0, 2, 3, 1)
erig = gccsd._PhysicistsERIs()
erig.oooo = eri1[:nocc, :nocc, :nocc, :nocc].copy()
erig.ooov = eri1[:nocc, :nocc, :nocc, nocc:].copy()
erig.ovov = eri1[:nocc, nocc:, :nocc, nocc:].copy()
erig.ovvo = eri1[:nocc, nocc:, nocc:, :nocc].copy()
erig.oovv = eri1[:nocc, :nocc, nocc:, nocc:].copy()
erig.ovvv = eri1[:nocc, nocc:, nocc:, nocc:].copy()
erig.vvvv = eri1[nocc:, nocc:, nocc:, nocc:].copy()
mo_e = numpy.empty(nao * 2)
mo_e[orbspin == 0] = mf.mo_energy[0]
mo_e[orbspin == 1] = mf.mo_energy[1]
erig.fock = numpy.diag(mo_e)
myccg = gccsd.GCCSD(scf.addons.convert_to_ghf(mf))
t1 = myccg.spatial2spin(t1, orbspin)
t2 = myccg.spatial2spin(t2, orbspin)
l1 = myccg.spatial2spin(l1, orbspin)
l2 = myccg.spatial2spin(l2, orbspin)
imds = gccsd_lambda.make_intermediates(myccg, t1, t2, erig)
l1new, l2new = gccsd_lambda.update_lambda(myccg, t1, t2, l1, l2, erig,
imds)
l1new = myccg.spin2spatial(l1new, orbspin)
l2new = myccg.spin2spatial(l2new, orbspin)
self.assertAlmostEqual(abs(l1new[0] - l1new_ref[0]).max(), 0, 11)
self.assertAlmostEqual(abs(l1new[1] - l1new_ref[1]).max(), 0, 11)
self.assertAlmostEqual(abs(l2new[0] - l2new_ref[0]).max(), 0, 11)
self.assertAlmostEqual(abs(l2new[1] - l2new_ref[1]).max(), 0, 11)
self.assertAlmostEqual(abs(l2new[2] - l2new_ref[2]).max(), 0, 11)
