def test_update_lambda_real(self):
mycc = rccsd.RCCSD(mf)
np.random.seed(12)
nocc = 5
nmo = 12
nvir = nmo - nocc
eri0 = np.random.random((nmo, nmo, nmo, nmo))
eri0 = ao2mo.restore(1, ao2mo.restore(8, eri0, nmo), nmo)
fock0 = np.random.random((nmo, nmo))
fock0 = fock0 + fock0.T + np.diag(range(nmo)) * 2
t1 = np.random.random((nocc, nvir))
t2 = np.random.random((nocc, nocc, nvir, nvir))
t2 = t2 + t2.transpose(1, 0, 3, 2)
l1 = np.random.random((nocc, nvir))
l2 = np.random.random((nocc, nocc, nvir, nvir))
l2 = l2 + l2.transpose(1, 0, 3, 2)
eris = rccsd._ChemistsERIs(mol)
eris.oooo = eri0[:nocc, :nocc, :nocc, :nocc].copy()
eris.ovoo = eri0[:nocc, nocc:, :nocc, :nocc].copy()
eris.oovv = eri0[:nocc, :nocc, nocc:, nocc:].copy()
eris.ovvo = eri0[:nocc, nocc:, nocc:, :nocc].copy()
eris.ovov = eri0[:nocc, nocc:, :nocc, nocc:].copy()
idx = np.tril_indices(nvir)
eris.ovvv = eri0[:nocc, nocc:, nocc:, nocc:].copy()
eris.vvvv = eri0[nocc:, nocc:, nocc:, nocc:].copy()
eris.fock = fock0
imds = rccsd_lambda.make_intermediates(mycc, t1, t2, eris)
l1new, l2new = rccsd_lambda.update_lambda(mycc, t1, t2, l1, l2, eris,
imds)
self.assertAlmostEqual(lib.finger(l1new), -6699.5335665027187, 9)
self.assertAlmostEqual(lib.finger(l2new), -514.7001243502192, 9)
self.assertAlmostEqual(
abs(l2new - l2new.transpose(1, 0, 3, 2)).max(), 0, 12)
mycc.max_memory = 0
imds = rccsd_lambda.make_intermediates(mycc, t1, t2, eris)
l1new, l2new = rccsd_lambda.update_lambda(mycc, t1, t2, l1, l2, eris,
imds)
self.assertAlmostEqual(lib.finger(l1new), -6699.5335665027187, 9)
self.assertAlmostEqual(lib.finger(l2new), -514.7001243502192, 9)
self.assertAlmostEqual(
abs(l2new - l2new.transpose(1, 0, 3, 2)).max(), 0, 12)
def test_update_lambda_real(self):
mycc = rccsd.RCCSD(mf)
np.random.seed(12)
nocc = 5
nmo = 12
nvir = nmo - nocc
eri0 = np.random.random((nmo,nmo,nmo,nmo))
eri0 = ao2mo.restore(1, ao2mo.restore(8, eri0, nmo), nmo)
fock0 = np.random.random((nmo,nmo))
fock0 = fock0 + fock0.T + np.diag(range(nmo))*2
t1 = np.random.random((nocc,nvir))
t2 = np.random.random((nocc,nocc,nvir,nvir))
t2 = t2 + t2.transpose(1,0,3,2)
l1 = np.random.random((nocc,nvir))
l2 = np.random.random((nocc,nocc,nvir,nvir))
l2 = l2 + l2.transpose(1,0,3,2)
eris = rccsd._ChemistsERIs(mol)
eris.oooo = eri0[:nocc,:nocc,:nocc,:nocc].copy()
eris.ovoo = eri0[:nocc,nocc:,:nocc,:nocc].copy()
eris.oovv = eri0[:nocc,:nocc,nocc:,nocc:].copy()
eris.ovvo = eri0[:nocc,nocc:,nocc:,:nocc].copy()
eris.ovov = eri0[:nocc,nocc:,:nocc,nocc:].copy()
idx = np.tril_indices(nvir)
eris.ovvv = eri0[:nocc,nocc:,nocc:,nocc:].copy()
eris.vvvv = eri0[nocc:,nocc:,nocc:,nocc:].copy()
eris.fock = fock0
imds = rccsd_lambda.make_intermediates(mycc, t1, t2, eris)
l1new, l2new = rccsd_lambda.update_lambda(mycc, t1, t2, l1, l2, eris, imds)
self.assertAlmostEqual(lib.finger(l1new), -6699.5335665027187, 9)
self.assertAlmostEqual(lib.finger(l2new), -514.7001243502192 , 9)
self.assertAlmostEqual(abs(l2new-l2new.transpose(1,0,3,2)).max(), 0, 12)
mycc.max_memory = 0
imds = rccsd_lambda.make_intermediates(mycc, t1, t2, eris)
l1new, l2new = rccsd_lambda.update_lambda(mycc, t1, t2, l1, l2, eris, imds)
self.assertAlmostEqual(lib.finger(l1new), -6699.5335665027187, 9)
self.assertAlmostEqual(lib.finger(l2new), -514.7001243502192 , 9)
self.assertAlmostEqual(abs(l2new-l2new.transpose(1,0,3,2)).max(), 0, 12)
def test_update_lambda_complex(self):
mo_coeff = mf.mo_coeff + np.sin(mf.mo_coeff) * .01j
nao = mo_coeff.shape[0]
eri = ao2mo.restore(1, mf._eri, nao)
eri0 = lib.einsum('pqrs,pi,qj,rk,sl->ijkl', eri, mo_coeff.conj(),
mo_coeff, mo_coeff.conj(), mo_coeff)
nocc, nvir = 5, nao - 5
eris = rccsd._ChemistsERIs(mol)
eris.oooo = eri0[:nocc, :nocc, :nocc, :nocc].copy()
eris.ovoo = eri0[:nocc, nocc:, :nocc, :nocc].copy()
eris.oovv = eri0[:nocc, :nocc, nocc:, nocc:].copy()
eris.ovvo = eri0[:nocc, nocc:, nocc:, :nocc].copy()
eris.ovov = eri0[:nocc, nocc:, :nocc, nocc:].copy()
eris.ovvv = eri0[:nocc, nocc:, nocc:, nocc:].copy()
eris.vvvv = eri0[nocc:, nocc:, nocc:, nocc:].copy()
eris.fock = np.diag(mf.mo_energy)
np.random.seed(1)
t1 = np.random.random((nocc, nvir)) + np.random.random(
(nocc, nvir)) * .1j - .5
t2 = np.random.random((nocc, nocc, nvir, nvir)) - .5
t2 = t2 + np.sin(t2) * .1j
t2 = t2 + t2.transpose(1, 0, 3, 2)
l1 = np.random.random((nocc, nvir)) + np.random.random(
(nocc, nvir)) * .1j - .5
l2 = np.random.random((nocc, nocc, nvir, nvir)) - .5
l2 = l2 + np.sin(l2) * .1j
l2 = l2 + l2.transpose(1, 0, 3, 2)
mycc = rccsd.RCCSD(mf)
imds = rccsd_lambda.make_intermediates(mycc, t1, t2, eris)
l1new_ref, l2new_ref = rccsd_lambda.update_lambda(
mycc, t1, t2, l1, l2, eris, imds)
orbspin = np.zeros(nao * 2, dtype=int)
orbspin[1::2] = 1
eri1 = np.zeros([nao * 2] * 4, dtype=np.complex128)
eri1[0::2,0::2,0::2,0::2] = \
eri1[0::2,0::2,1::2,1::2] = \
eri1[1::2,1::2,0::2,0::2] = \
eri1[1::2,1::2,1::2,1::2] = eri0
eri1 = eri1.transpose(0, 2, 1, 3) - eri1.transpose(0, 2, 3, 1)
erig = gccsd._PhysicistsERIs(mol)
nocc *= 2
nvir *= 2
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 = np.array([mf.mo_energy] * 2)
erig.fock = np.diag(mo_e.T.ravel())
erig.mo_energy = erig.fock.diagonal()
myccg = gccsd.GCCSD(scf.addons.convert_to_ghf(mf))
t1, t2 = myccg.amplitudes_from_ccsd(t1, t2)
l1, l2 = myccg.amplitudes_from_ccsd(l1, l2)
imds = gccsd_lambda.make_intermediates(myccg, t1, t2, erig)
l1new, l2new = gccsd_lambda.update_lambda(myccg, t1, t2, l1, l2, erig,
imds)
self.assertAlmostEqual(float(abs(l1new[0::2, 0::2] - l1new_ref).max()),
0, 9)
l2aa = l2new[0::2, 0::2, 0::2, 0::2]
l2ab = l2new[0::2, 1::2, 0::2, 1::2]
self.assertAlmostEqual(float(abs(l2ab - l2new_ref).max()), 0, 9)
self.assertAlmostEqual(
float(abs(l2ab - l2ab.transpose(1, 0, 2, 3) - l2aa).max()), 0, 9)
def test_update_lambda_complex(self):
mo_coeff = mf.mo_coeff + np.sin(mf.mo_coeff) * .01j
nao = mo_coeff.shape[0]
eri = ao2mo.restore(1, mf._eri, nao)
eri0 = lib.einsum('pqrs,pi,qj,rk,sl->ijkl', eri, mo_coeff.conj(), mo_coeff,
mo_coeff.conj(), mo_coeff)
nocc, nvir = 5, nao-5
eris = rccsd._ChemistsERIs(mol)
eris.oooo = eri0[:nocc,:nocc,:nocc,:nocc].copy()
eris.ovoo = eri0[:nocc,nocc:,:nocc,:nocc].copy()
eris.oovv = eri0[:nocc,:nocc,nocc:,nocc:].copy()
eris.ovvo = eri0[:nocc,nocc:,nocc:,:nocc].copy()
eris.ovov = eri0[:nocc,nocc:,:nocc,nocc:].copy()
eris.ovvv = eri0[:nocc,nocc:,nocc:,nocc:].copy()
eris.vvvv = eri0[nocc:,nocc:,nocc:,nocc:].copy()
eris.fock = np.diag(mf.mo_energy)
np.random.seed(1)
t1 = np.random.random((nocc,nvir)) + np.random.random((nocc,nvir))*.1j - .5
t2 = np.random.random((nocc,nocc,nvir,nvir)) - .5
t2 = t2 + np.sin(t2) * .1j
t2 = t2 + t2.transpose(1,0,3,2)
l1 = np.random.random((nocc,nvir)) + np.random.random((nocc,nvir))*.1j - .5
l2 = np.random.random((nocc,nocc,nvir,nvir)) - .5
l2 = l2 + np.sin(l2) * .1j
l2 = l2 + l2.transpose(1,0,3,2)
mycc = rccsd.RCCSD(mf)
imds = rccsd_lambda.make_intermediates(mycc, t1, t2, eris)
l1new_ref, l2new_ref = rccsd_lambda.update_lambda(mycc, t1, t2, l1, l2, eris, imds)
orbspin = np.zeros(nao*2, dtype=int)
orbspin[1::2] = 1
eri1 = np.zeros([nao*2]*4, dtype=np.complex)
eri1[0::2,0::2,0::2,0::2] = \
eri1[0::2,0::2,1::2,1::2] = \
eri1[1::2,1::2,0::2,0::2] = \
eri1[1::2,1::2,1::2,1::2] = eri0
eri1 = eri1.transpose(0,2,1,3) - eri1.transpose(0,2,3,1)
erig = gccsd._PhysicistsERIs(mol)
nocc *= 2
nvir *= 2
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 = np.array([mf.mo_energy]*2)
erig.fock = np.diag(mo_e.T.ravel())
erig.mo_energy = erig.fock.diagonal()
myccg = gccsd.GCCSD(scf.addons.convert_to_ghf(mf))
t1, t2 = myccg.amplitudes_from_ccsd(t1, t2)
l1, l2 = myccg.amplitudes_from_ccsd(l1, l2)
imds = gccsd_lambda.make_intermediates(myccg, t1, t2, erig)
l1new, l2new = gccsd_lambda.update_lambda(myccg, t1, t2, l1, l2, erig, imds)
self.assertAlmostEqual(float(abs(l1new[0::2,0::2]-l1new_ref).max()), 0, 9)
l2aa = l2new[0::2,0::2,0::2,0::2]
l2ab = l2new[0::2,1::2,0::2,1::2]
self.assertAlmostEqual(float(abs(l2ab-l2new_ref).max()), 0, 9)
self.assertAlmostEqual(float(abs(l2ab-l2ab.transpose(1,0,2,3) - l2aa).max()), 0, 9)