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())
myccg = gccsd.GCCSD(scf.addons.convert_to_ghf(mf))
t1, t2 = myccg.amplitudes_from_ccsd(t1, t2)
t1new, t2new = gccsd.update_amps(myccg, t1, t2, erig)
print(abs(t1new[0::2, 0::2] - t1new_ref).max())
t2aa = t2new[0::2, 0::2, 0::2, 0::2]
t2ab = t2new[0::2, 1::2, 0::2, 1::2]
print(abs(t2ab - t2new_ref).max())
print(abs(t2ab - t2ab.transpose(1, 0, 2, 3) - t2aa).max())
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_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)
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())
myccg = gccsd.GCCSD(scf.addons.convert_to_ghf(mf))
t1, t2 = myccg.amplitudes_from_ccsd(t1, t2)
t1new, t2new = gccsd.update_amps(myccg, t1, t2, erig)
print(abs(t1new[0::2,0::2]-t1new_ref).max())
t2aa = t2new[0::2,0::2,0::2,0::2]
t2ab = t2new[0::2,1::2,0::2,1::2]
print(abs(t2ab-t2new_ref).max())
print(abs(t2ab-t2ab.transpose(1,0,2,3) - t2aa).max())