def test_ccsd_t_complex(self):
mol = gto.M()
numpy.random.seed(12)
nocc, nvir = 3, 4
nmo = nocc + nvir
eris = cc.rccsd._ChemistsERIs()
eri1 = (numpy.random.random(
(nmo, nmo, nmo, nmo)) + numpy.random.random(
(nmo, nmo, nmo, nmo)) * .8j - .5 - .4j)
eri1 = eri1 + eri1.transpose(1, 0, 2, 3)
eri1 = eri1 + eri1.transpose(0, 1, 3, 2)
eri1 = eri1 + eri1.transpose(2, 3, 0, 1)
eri1 *= .1
eris.ovvv = eri1[:nocc, nocc:, nocc:, nocc:]
eris.ovoo = eri1[:nocc, nocc:, :nocc, :nocc]
eris.ovov = eri1[:nocc, nocc:, :nocc, nocc:]
t1 = (numpy.random.random((nocc, nvir)) * .1 + numpy.random.random(
(nocc, nvir)) * .1j)
t2 = (numpy.random.random(
(nocc, nocc, nvir, nvir)) * .1 + numpy.random.random(
(nocc, nocc, nvir, nvir)) * .1j)
t2 = t2 + t2.transpose(1, 0, 3, 2)
mf = scf.RHF(mol)
mcc = cc.CCSD(mf)
f = (numpy.random.random((nmo, nmo)) * .1 + numpy.random.random(
(nmo, nmo)) * .1j)
eris.fock = f + f.T.conj() + numpy.diag(numpy.arange(nmo))
eris.mo_energy = eris.fock.diagonal().real
e0 = ccsd_t.kernel(mcc, eris, t1, t2)
eri2 = numpy.zeros((nmo * 2, nmo * 2, nmo * 2, nmo * 2),
dtype=numpy.complex128)
orbspin = numpy.zeros(nmo * 2, dtype=int)
orbspin[1::2] = 1
eri2[0::2, 0::2, 0::2, 0::2] = eri1
eri2[1::2, 1::2, 0::2, 0::2] = eri1
eri2[0::2, 0::2, 1::2, 1::2] = eri1
eri2[1::2, 1::2, 1::2, 1::2] = eri1
eri2 = eri2.transpose(0, 2, 1, 3) - eri2.transpose(0, 2, 3, 1)
fock = numpy.zeros((nmo * 2, nmo * 2), dtype=numpy.complex128)
fock[0::2, 0::2] = eris.fock
fock[1::2, 1::2] = eris.fock
eris1 = gccsd._PhysicistsERIs()
eris1.ovvv = eri2[:nocc * 2, nocc * 2:, nocc * 2:, nocc * 2:]
eris1.oovv = eri2[:nocc * 2, :nocc * 2, nocc * 2:, nocc * 2:]
eris1.ooov = eri2[:nocc * 2, :nocc * 2, :nocc * 2, nocc * 2:]
eris1.fock = fock
eris1.mo_energy = fock.diagonal().real
t1 = gccsd.spatial2spin(t1, orbspin)
t2 = gccsd.spatial2spin(t2, orbspin)
gcc = gccsd.GCCSD(scf.GHF(gto.M()))
e1 = gccsd_t.kernel(gcc, eris1, t1, t2)
self.assertAlmostEqual(e0, e1.real, 9)
self.assertAlmostEqual(e1,
-0.98756910139720788 - 0.0019567929592079489j,
9)
def test_ccsd_t_complex(self):
mol = gto.M()
numpy.random.seed(12)
nocc, nvir = 3, 4
nmo = nocc + nvir
eris = cc.rccsd._ChemistsERIs()
eri1 = (numpy.random.random((nmo,nmo,nmo,nmo)) +
numpy.random.random((nmo,nmo,nmo,nmo)) * .8j - .5-.4j)
eri1 = eri1 + eri1.transpose(1,0,2,3)
eri1 = eri1 + eri1.transpose(0,1,3,2)
eri1 = eri1 + eri1.transpose(2,3,0,1)
eri1 *= .1
eris.ovvv = eri1[:nocc,nocc:,nocc:,nocc:]
eris.ovoo = eri1[:nocc,nocc:,:nocc,:nocc]
eris.ovov = eri1[:nocc,nocc:,:nocc,nocc:]
t1 = (numpy.random.random((nocc,nvir)) * .1 +
numpy.random.random((nocc,nvir)) * .1j)
t2 = (numpy.random.random((nocc,nocc,nvir,nvir)) * .1 +
numpy.random.random((nocc,nocc,nvir,nvir)) * .1j)
t2 = t2 + t2.transpose(1,0,3,2)
mf = scf.RHF(mol)
mcc = cc.CCSD(mf)
f = (numpy.random.random((nmo,nmo)) * .1 +
numpy.random.random((nmo,nmo)) * .1j)
eris.fock = f+f.T.conj() + numpy.diag(numpy.arange(nmo))
eris.mo_energy = eris.fock.diagonal().real
e0 = ccsd_t.kernel(mcc, eris, t1, t2)
eri2 = numpy.zeros((nmo*2,nmo*2,nmo*2,nmo*2), dtype=numpy.complex)
orbspin = numpy.zeros(nmo*2,dtype=int)
orbspin[1::2] = 1
eri2[0::2,0::2,0::2,0::2] = eri1
eri2[1::2,1::2,0::2,0::2] = eri1
eri2[0::2,0::2,1::2,1::2] = eri1
eri2[1::2,1::2,1::2,1::2] = eri1
eri2 = eri2.transpose(0,2,1,3) - eri2.transpose(0,2,3,1)
fock = numpy.zeros((nmo*2,nmo*2), dtype=numpy.complex)
fock[0::2,0::2] = eris.fock
fock[1::2,1::2] = eris.fock
eris1 = gccsd._PhysicistsERIs()
eris1.ovvv = eri2[:nocc*2,nocc*2:,nocc*2:,nocc*2:]
eris1.oovv = eri2[:nocc*2,:nocc*2,nocc*2:,nocc*2:]
eris1.ooov = eri2[:nocc*2,:nocc*2,:nocc*2,nocc*2:]
eris1.fock = fock
eris1.mo_energy = fock.diagonal().real
t1 = gccsd.spatial2spin(t1, orbspin)
t2 = gccsd.spatial2spin(t2, orbspin)
gcc = gccsd.GCCSD(scf.GHF(gto.M()))
e1 = gccsd_t.kernel(gcc, eris1, t1, t2)
self.assertAlmostEqual(e0, e1.real, 9)
self.assertAlmostEqual(e1, -0.98756910139720788-0.0019567929592079489j, 9)
t2 = np.random.random((nocc, nocc, nvir, nvir)) - .5
t2 = t2 + np.sin(t2) * .1j
t2 = t2 + t2.transpose(1, 0, 3, 2)
mycc = RCCSD(mf)
t1new_ref, t2new_ref = update_amps(mycc, t1, t2, eris)
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)
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):
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 _make_eris_incore_ghf(mycc, mo_coeff=None, ao2mofn=None):
"""
Make physist eri with incore ao2mo, for GGHF.
"""
cput0 = (logger.process_clock(), logger.perf_counter())
log = logger.Logger(mycc.stdout, mycc.verbose)
_sync_(mycc)
eris = gccsd._PhysicistsERIs()
if rank == 0:
eris._common_init_(mycc, mo_coeff)
comm.bcast((eris.mo_coeff, eris.fock, eris.nocc, eris.mo_energy))
else:
eris.mol = mycc.mol
eris.mo_coeff, eris.fock, eris.nocc, eris.mo_energy = comm.bcast(None)
nocc = eris.nocc
nao, nmo = eris.mo_coeff.shape
nvir = nmo - nocc
vlocs = [_task_location(nvir, task_id) for task_id in range(mpi.pool.size)]
vloc0, vloc1 = vlocs[rank]
vseg = vloc1 - vloc0
if rank == 0:
if callable(ao2mofn):
raise NotImplementedError
else:
assert eris.mo_coeff.dtype == np.double
eri = mycc._scf._eri
if (nao == nmo) and (la.norm(eris.mo_coeff - np.eye(nmo)) < 1e-12):
# ZHC NOTE special treatment for OO-CCD,
# where the ao2mo is not needed for identity mo_coeff.
from libdmet.utils import take_eri as fn
o = np.arange(0, nocc)
v = np.arange(nocc, nmo)
if eri.size == nmo**4:
eri = ao2mo.restore(8, eri, nmo)
else:
if mycc.save_mem:
# ZHC NOTE the following is slower, although may save some memory.
def fn(x, mo0, mo1, mo2, mo3):
return ao2mo.general(x, (mo0, mo1, mo2, mo3),
compact=False).reshape(mo0.shape[-1], mo1.shape[-1],
mo2.shape[-1], mo3.shape[-1])
o = eris.mo_coeff[:, :nocc]
v = eris.mo_coeff[:, nocc:]
if eri.size == nao**4:
eri = ao2mo.restore(8, eri, nao)
else:
from libdmet.utils import take_eri as fn
o = np.arange(0, nocc)
v = np.arange(nocc, nmo)
if mycc.remove_h2:
mycc._scf._eri = None
_release_regs(mycc, remove_h2=True)
eri = ao2mo.kernel(eri, eris.mo_coeff)
if eri.size == nmo**4:
eri = ao2mo.restore(8, eri, nmo)
comm.Barrier()
cput2 = log.timer('CCSD ao2mo initialization: ', *cput0)
# chunck and scatter:
# 1. oooo
if rank == 0:
tmp = fn(eri, o, o, o, o)
eris.oooo = tmp.transpose(0, 2, 1, 3) - tmp.transpose(0, 2, 3, 1)
tmp = None
mpi.bcast(eris.oooo)
else:
eris.oooo = mpi.bcast(None)
cput3 = log.timer('CCSD bcast oooo: ', *cput2)
# 2. xooo
if rank == 0:
tmp = fn(eri, v, o, o, o)
eri_sliced = [tmp[p0:p1] for (p0, p1) in vlocs]
else:
tmp = None
eri_sliced = None
tmp = mpi.scatter_new(eri_sliced, root=0, data=tmp)
eri_sliced = None
eris.xooo = tmp.transpose(0, 2, 1, 3) - tmp.transpose(0, 2, 3, 1)
tmp = None
cput4 = log.timer('CCSD scatter xooo: ', *cput3)
# 3. xovo
if rank == 0:
tmp_vvoo = fn(eri, v, v, o, o)
tmp_voov = fn(eri, v, o, o, v)
# ZHC NOTE need to keep tmp_voov for xvoo
eri_1 = [tmp_vvoo[p0:p1] for (p0, p1) in vlocs]
eri_2 = [tmp_voov[p0:p1] for (p0, p1) in vlocs]
else:
tmp_vvoo = None
tmp_voov = None
eri_1 = None
eri_2 = None
tmp_1 = mpi.scatter_new(eri_1, root=0, data=tmp_vvoo)
eri_1 = None
tmp_vvoo = None
tmp_2 = mpi.scatter_new(eri_2, root=0, data=tmp_voov)
eri_2 = None
tmp_voov = None
eris.xovo = tmp_1.transpose(0, 2, 1, 3) - tmp_2.transpose(0, 2, 3, 1)
tmp_1 = None
cput5 = log.timer('CCSD scatter xovo: ', *cput4)
# 4. xvoo
eris.xvoo = tmp_2.transpose(0, 3, 1, 2) - tmp_2.transpose(0, 3, 2, 1)
tmp_2 = None
cput6 = log.timer('CCSD scatter xvoo: ', *cput5)
# 5. 6. xovv, xvvo
if rank == 0:
tmp = fn(eri, v, v, o, v)
eri_sliced = [tmp[p0:p1] for (p0, p1) in vlocs]
else:
tmp = None
eri_sliced = None
tmp_1 = mpi.scatter_new(eri_sliced, root=0, data=tmp)
eri_sliced = None
eris.xovv = tmp_1.transpose(0, 2, 1, 3) - tmp_1.transpose(0, 2, 3, 1)
if rank == 0:
tmp_2 = np.asarray(tmp.transpose(3, 2, 1, 0), order='C') # vovv
tmp = None
eri_sliced = [tmp_2[p0:p1] for (p0, p1) in vlocs]
else:
tmp_2 = None
tmp = None
eri_sliced = None
tmp_2 = mpi.scatter_new(eri_sliced, root=0, data=tmp_2)
eri_sliced = None
eris.xvvo = tmp_1.transpose(0, 3, 1, 2) - tmp_2.transpose(0, 2, 3, 1)
tmp_1 = None
tmp_2 = None
cput7 = log.timer('CCSD scatter xovv, xvvo: ', *cput6)
# 7. xvvv
if rank == 0:
tmp = fn(eri, v, v, v, v)
if mycc.remove_h2:
eri = None
if mycc._scf is not None:
mycc._scf._eri = None
eri_sliced = [tmp[p0:p1] for (p0, p1) in vlocs]
else:
tmp = None
eri_sliced = None
tmp = mpi.scatter_new(eri_sliced, root=0, data=tmp)
eri_sliced = None
eris.xvvv = tmp.transpose(0, 2, 1, 3) - tmp.transpose(0, 2, 3, 1)
tmp = None
eri = None
cput8 = log.timer('CCSD scatter xvvv: ', *cput7)
mycc._eris = eris
log.timer('CCSD integral transformation ', *cput0)
return eris
def _make_eris_incore(mycc, mo_coeff=None, ao2mofn=None):
"""
Make physist eri with incore ao2mo.
"""
cput0 = (logger.process_clock(), logger.perf_counter())
log = logger.Logger(mycc.stdout, mycc.verbose)
_sync_(mycc)
eris = gccsd._PhysicistsERIs()
if rank == 0:
eris._common_init_(mycc, mo_coeff)
comm.bcast((eris.mo_coeff, eris.fock, eris.nocc, eris.mo_energy))
else:
eris.mol = mycc.mol
eris.mo_coeff, eris.fock, eris.nocc, eris.mo_energy = comm.bcast(None)
# if workers does not have _eri, bcast from root
if comm.allreduce(mycc._scf._eri is None, op=mpi.MPI.LOR):
if rank == 0:
mpi.bcast(mycc._scf._eri)
else:
mycc._scf._eri = mpi.bcast(None)
cput1 = log.timer('CCSD ao2mo initialization: ', *cput0)
nocc = eris.nocc
nao, nmo = eris.mo_coeff.shape
nvir = nmo - nocc
vlocs = [_task_location(nvir, task_id) for task_id in range(mpi.pool.size)]
vloc0, vloc1 = vlocs[rank]
vseg = vloc1 - vloc0
plocs = [_task_location(nmo, task_id) for task_id in range(mpi.pool.size)]
ploc0, ploc1 = plocs[rank]
pseg = ploc1 - ploc0
mo_a = eris.mo_coeff[:nao//2]
mo_b = eris.mo_coeff[nao//2:]
mo_seg_a = mo_a[:, ploc0:ploc1]
mo_seg_b = mo_b[:, ploc0:ploc1]
fname = "gccsd_eri_tmp_%s.h5"%rank
f = h5py.File(fname, 'w')
eri_phys = f.create_dataset('eri_phys', (pseg, nmo, nmo, nmo), 'f8',
chunks=(pseg, 1, nmo, nmo))
eri_a = ao2mo.incore.half_e1(mycc._scf._eri, (mo_seg_a, mo_a), compact=False)
eri_b = ao2mo.incore.half_e1(mycc._scf._eri, (mo_seg_b, mo_b), compact=False)
cput1 = log.timer('CCSD ao2mo half_e1: ', *cput1)
unit = pseg * nmo * nmo * 2
mem_now = lib.current_memory()[0]
max_memory = max(0, mycc.max_memory - mem_now)
blksize = min(nmo, max(BLKMIN, int((max_memory*0.9e6/8)/unit)))
for p0, p1 in lib.prange(0, nmo, blksize):
klmosym_a, nkl_pair_a, mokl_a, klshape_a = \
ao2mo.incore._conc_mos(mo_a[:, p0:p1], mo_a, compact=False)
klmosym_b, nkl_pair_b, mokl_b, klshape_b = \
ao2mo.incore._conc_mos(mo_b[:, p0:p1], mo_b, compact=False)
eri = _ao2mo.nr_e2(eri_a, mokl_a, klshape_a, aosym='s4', mosym=klmosym_a)
eri += _ao2mo.nr_e2(eri_a, mokl_b, klshape_b, aosym='s4', mosym=klmosym_b)
eri += _ao2mo.nr_e2(eri_b, mokl_a, klshape_a, aosym='s4', mosym=klmosym_a)
eri += _ao2mo.nr_e2(eri_b, mokl_b, klshape_b, aosym='s4', mosym=klmosym_b)
eri = eri.reshape(pseg, nmo, p1-p0, nmo)
eri_phys[:, p0:p1] = eri.transpose(0, 2, 1, 3) - eri.transpose(0, 2, 3, 1)
eri = None
eri_a = None
eri_b = None
f.close()
comm.Barrier()
cput1 = log.timer('CCSD ao2mo nr_e2: ', *cput1)
o_idx = -1
v_idx = mpi.pool.size
for r, (p0, p1) in enumerate(plocs):
if p0 <= nocc - 1 < p1:
o_idx = r
if p0 <= nocc < p1:
v_idx = r
break
o_files = np.arange(mpi.pool.size)[:(o_idx+1)]
v_files = np.arange(mpi.pool.size)[v_idx:]
eris.oooo = np.empty((nocc, nocc, nocc, nocc))
eris.xooo = np.empty((vseg, nocc, nocc, nocc))
eris.xovo = np.empty((vseg, nocc, nvir, nocc))
eris.xovv = np.empty((vseg, nocc, nvir, nvir))
eris.xvvo = np.empty((vseg, nvir, nvir, nocc))
eris.xvoo = np.empty((vseg, nvir, nocc, nocc))
eris.xvvv = np.empty((vseg, nvir, nvir, nvir))
for r in range(mpi.pool.size):
f = lib.H5TmpFile(filename="gccsd_eri_tmp_%s.h5"%r, mode='r')
eri_phys = f["eri_phys"]
if r in o_files:
p0, p1 = plocs[r]
p1 = min(p1, nocc)
pseg = p1 - p0
if pseg > 0:
eris.oooo[p0:p1] = eri_phys[:pseg, :nocc, :nocc, :nocc]
if r in v_files:
p00, p10 = plocs[r]
p0 = max(p00, nocc+vloc0)
p1 = min(p10, nocc+vloc1)
pseg = p1 - p0
if pseg > 0:
eris.xooo[p0-(nocc+vloc0):p1-(nocc+vloc0)] = eri_phys[p0-p00:p1-p00, :nocc, :nocc, :nocc]
eris.xovo[p0-(nocc+vloc0):p1-(nocc+vloc0)] = eri_phys[p0-p00:p1-p00, :nocc, nocc:, :nocc]
eris.xvoo[p0-(nocc+vloc0):p1-(nocc+vloc0)] = eri_phys[p0-p00:p1-p00, nocc:, :nocc, :nocc]
eris.xvvo[p0-(nocc+vloc0):p1-(nocc+vloc0)] = eri_phys[p0-p00:p1-p00, nocc:, nocc:, :nocc]
eris.xovv[p0-(nocc+vloc0):p1-(nocc+vloc0)] = eri_phys[p0-p00:p1-p00, :nocc, nocc:, nocc:]
eris.xvvv[p0-(nocc+vloc0):p1-(nocc+vloc0)] = eri_phys[p0-p00:p1-p00, nocc:, nocc:, nocc:]
cput1 = log.timer('CCSD ao2mo load: ', *cput1)
f.close()
comm.Barrier()
os.remove("gccsd_eri_tmp_%s.h5"%rank)
mycc._eris = eris
log.timer('CCSD integral transformation ', *cput0)
return eris
t2 = np.random.random((nocc,nocc,nvir,nvir)) - .5
t2 = t2 + np.sin(t2) * .1j
t2 = t2 + t2.transpose(1,0,3,2)
mycc = RCCSD(mf)
t1new_ref, t2new_ref = update_amps(mycc, t1, t2, eris)
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)
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)
def _make_eris_incore(cc, mo_coeff=None):
from pyscf.pbc import tools
from pyscf.pbc.cc.ccsd import _adjust_occ
log = logger.Logger(cc.stdout, cc.verbose)
cput0 = (time.clock(), time.time())
eris = gccsd._PhysicistsERIs()
cell = cc._scf.cell
kpts = cc.kpts
nkpts = cc.nkpts
nocc = cc.nocc
nmo = cc.nmo
nvir = nmo - nocc
eris.nocc = nocc
#if any(nocc != numpy.count_nonzero(cc._scf.mo_occ[k] > 0) for k in range(nkpts)):
# raise NotImplementedError('Different occupancies found for different k-points')
if mo_coeff is None:
mo_coeff = cc.mo_coeff
nao = mo_coeff[0].shape[0]
dtype = mo_coeff[0].dtype
moidx = get_frozen_mask(cc)
nocc_per_kpt = numpy.asarray(get_nocc(cc, per_kpoint=True))
nmo_per_kpt = numpy.asarray(get_nmo(cc, per_kpoint=True))
padded_moidx = []
for k in range(nkpts):
kpt_nocc = nocc_per_kpt[k]
kpt_nvir = nmo_per_kpt[k] - kpt_nocc
kpt_padded_moidx = numpy.concatenate((numpy.ones(kpt_nocc, dtype=numpy.bool),
numpy.zeros(nmo - kpt_nocc - kpt_nvir, dtype=numpy.bool),
numpy.ones(kpt_nvir, dtype=numpy.bool)))
padded_moidx.append(kpt_padded_moidx)
eris.mo_coeff = []
eris.orbspin = []
# Generate the molecular orbital coefficients with the frozen orbitals masked.
# Each MO is tagged with orbspin, a list of 0's and 1's that give the overall
# spin of each MO.
#
# Here we will work with two index arrays; one is for our original (small) moidx
# array while the next is for our new (large) padded array.
for k in range(nkpts):
kpt_moidx = moidx[k]
kpt_padded_moidx = padded_moidx[k]
mo = numpy.zeros((nao, nmo), dtype=dtype)
mo[:, kpt_padded_moidx] = mo_coeff[k][:, kpt_moidx]
if getattr(mo_coeff[k], 'orbspin', None) is not None:
orbspin_dtype = mo_coeff[k].orbspin[kpt_moidx].dtype
orbspin = numpy.zeros(nmo, dtype=orbspin_dtype)
orbspin[kpt_padded_moidx] = mo_coeff[k].orbspin[kpt_moidx]
mo = lib.tag_array(mo, orbspin=orbspin)
eris.orbspin.append(orbspin)
# FIXME: What if the user freezes all up spin orbitals in
# an RHF calculation? The number of electrons will still be
# even.
else: # guess orbital spin - assumes an RHF calculation
assert (numpy.count_nonzero(kpt_moidx) % 2 == 0)
orbspin = numpy.zeros(mo.shape[1], dtype=int)
orbspin[1::2] = 1
mo = lib.tag_array(mo, orbspin=orbspin)
eris.orbspin.append(orbspin)
eris.mo_coeff.append(mo)
# Re-make our fock MO matrix elements from density and fock AO
dm = cc._scf.make_rdm1(cc.mo_coeff, cc.mo_occ)
with lib.temporary_env(cc._scf, exxdiv=None):
# _scf.exxdiv affects eris.fock. HF exchange correction should be
# excluded from the Fock matrix.
fockao = cc._scf.get_hcore() + cc._scf.get_veff(cell, dm)
eris.fock = numpy.asarray([reduce(numpy.dot, (mo.T.conj(), fockao[k], mo))
for k, mo in enumerate(eris.mo_coeff)])
eris.mo_energy = [eris.fock[k].diagonal().real for k in range(nkpts)]
# Add HFX correction in the eris.mo_energy to improve convergence in
# CCSD iteration. It is useful for the 2D systems since their occupied and
# the virtual orbital energies may overlap which may lead to numerical
# issue in the CCSD iterations.
# FIXME: Whether to add this correction for other exxdiv treatments?
# Without the correction, MP2 energy may be largely off the correct value.
madelung = tools.madelung(cell, kpts)
eris.mo_energy = [_adjust_occ(mo_e, nocc, -madelung)
for k, mo_e in enumerate(eris.mo_energy)]
# Get location of padded elements in occupied and virtual space.
nocc_per_kpt = get_nocc(cc, per_kpoint=True)
nonzero_padding = padding_k_idx(cc, kind="joint")
# Check direct and indirect gaps for possible issues with CCSD convergence.
mo_e = [eris.mo_energy[kp][nonzero_padding[kp]] for kp in range(nkpts)]
mo_e = numpy.sort([y for x in mo_e for y in x]) # Sort de-nested array
gap = mo_e[numpy.sum(nocc_per_kpt)] - mo_e[numpy.sum(nocc_per_kpt)-1]
if gap < 1e-5:
logger.warn(cc, 'H**O-LUMO gap %s too small for KCCSD. '
'May cause issues in convergence.', gap)
kconserv = kpts_helper.get_kconserv(cell, kpts)
if getattr(mo_coeff[0], 'orbspin', None) is None:
# The bottom nao//2 coefficients are down (up) spin while the top are up (down).
mo_a_coeff = [mo[:nao // 2] for mo in eris.mo_coeff]
mo_b_coeff = [mo[nao // 2:] for mo in eris.mo_coeff]
eri = numpy.empty((nkpts, nkpts, nkpts, nmo, nmo, nmo, nmo), dtype=numpy.complex128)
fao2mo = cc._scf.with_df.ao2mo
for kp, kq, kr in kpts_helper.loop_kkk(nkpts):
ks = kconserv[kp, kq, kr]
eri_kpt = fao2mo(
(mo_a_coeff[kp], mo_a_coeff[kq], mo_a_coeff[kr], mo_a_coeff[ks]), (kpts[kp], kpts[kq], kpts[kr], kpts[ks]),
compact=False)
eri_kpt += fao2mo(
(mo_b_coeff[kp], mo_b_coeff[kq], mo_b_coeff[kr], mo_b_coeff[ks]), (kpts[kp], kpts[kq], kpts[kr], kpts[ks]),
compact=False)
eri_kpt += fao2mo(
(mo_a_coeff[kp], mo_a_coeff[kq], mo_b_coeff[kr], mo_b_coeff[ks]), (kpts[kp], kpts[kq], kpts[kr], kpts[ks]),
compact=False)
eri_kpt += fao2mo(
(mo_b_coeff[kp], mo_b_coeff[kq], mo_a_coeff[kr], mo_a_coeff[ks]), (kpts[kp], kpts[kq], kpts[kr], kpts[ks]),
compact=False)
eri_kpt = eri_kpt.reshape(nmo, nmo, nmo, nmo)
eri[kp, kq, kr] = eri_kpt
else:
mo_a_coeff = [mo[:nao // 2] + mo[nao // 2:] for mo in eris.mo_coeff]
eri = numpy.empty((nkpts, nkpts, nkpts, nmo, nmo, nmo, nmo), dtype=numpy.complex128)
fao2mo = cc._scf.with_df.ao2mo
for kp, kq, kr in kpts_helper.loop_kkk(nkpts):
ks = kconserv[kp, kq, kr]
eri_kpt = fao2mo(
(mo_a_coeff[kp], mo_a_coeff[kq], mo_a_coeff[kr], mo_a_coeff[ks]), (kpts[kp], kpts[kq], kpts[kr], kpts[ks]),
compact=False)
eri_kpt[(eris.orbspin[kp][:, None] != eris.orbspin[kq]).ravel()] = 0
eri_kpt[:, (eris.orbspin[kr][:, None] != eris.orbspin[ks]).ravel()] = 0
eri_kpt = eri_kpt.reshape(nmo, nmo, nmo, nmo)
eri[kp, kq, kr] = eri_kpt
# Check some antisymmetrized properties of the integrals
if DEBUG:
check_antisymm_3412(cc, cc.kpts, eri)
# Antisymmetrizing (pq|rs)-(ps|rq), where the latter integral is equal to
# (rq|ps); done since we aren't tracking the kpoint of orbital 's'
eri = eri - eri.transpose(2, 1, 0, 5, 4, 3, 6)
# Chemist -> physics notation
eri = eri.transpose(0, 2, 1, 3, 5, 4, 6)
# Set the various integrals
eris.dtype = eri.dtype
eris.oooo = eri[:, :, :, :nocc, :nocc, :nocc, :nocc].copy() / nkpts
eris.ooov = eri[:, :, :, :nocc, :nocc, :nocc, nocc:].copy() / nkpts
eris.ovoo = eri[:, :, :, :nocc, nocc:, :nocc, :nocc].copy() / nkpts
eris.oovv = eri[:, :, :, :nocc, :nocc, nocc:, nocc:].copy() / nkpts
eris.ovov = eri[:, :, :, :nocc, nocc:, :nocc, nocc:].copy() / nkpts
eris.ovvv = eri[:, :, :, :nocc, nocc:, nocc:, nocc:].copy() / nkpts
eris.vvvv = eri[:, :, :, nocc:, nocc:, nocc:, nocc:].copy() / nkpts
log.timer('CCSD integral transformation', *cput0)
return eris
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)
def test_uccsd_t_complex(self):
mol = gto.M()
numpy.random.seed(12)
nocca, noccb, nvira, nvirb = 3, 2, 4, 5
nmo = nocca + nvira
eris = cc.uccsd._ChemistsERIs()
eris.nocca = nocca
eris.noccb = noccb
eris.nocc = (nocca, noccb)
eri1 = (numpy.random.random((3,nmo,nmo,nmo,nmo)) +
numpy.random.random((3,nmo,nmo,nmo,nmo)) * .8j - .5-.4j)
eri1 = eri1 + eri1.transpose(0,2,1,4,3).conj()
eri1[0] = eri1[0] + eri1[0].transpose(2,3,0,1)
eri1[2] = eri1[2] + eri1[2].transpose(2,3,0,1)
eri1 *= .1
eris.ovvv = eri1[0,:nocca,nocca:,nocca:,nocca:]
eris.ovov = eri1[0,:nocca,nocca:,:nocca,nocca:]
eris.ovoo = eri1[0,:nocca,nocca:,:nocca,:nocca]
eris.OVVV = eri1[2,:noccb,noccb:,noccb:,noccb:]
eris.OVOV = eri1[2,:noccb,noccb:,:noccb,noccb:]
eris.OVOO = eri1[2,:noccb,noccb:,:noccb,:noccb]
eris.voVP = eri1[1,nocca:,:nocca,noccb:,: ]
eris.ovVV = eri1[1,:nocca,nocca:,noccb:,noccb:]
eris.ovOV = eri1[1,:nocca,nocca:,:noccb,noccb:]
eris.ovOO = eri1[1,:nocca,nocca:,:noccb,:noccb]
eris.OVvv = eri1[1,nocca:,nocca:,:noccb,noccb:].transpose(2,3,0,1)
eris.OVoo = eri1[1,:nocca,:nocca,:noccb,noccb:].transpose(2,3,0,1)
t1a = .1 * numpy.random.random((nocca,nvira)) + numpy.random.random((nocca,nvira))*.1j
t1b = .1 * numpy.random.random((noccb,nvirb)) + numpy.random.random((noccb,nvirb))*.1j
t2aa = .1 * numpy.random.random((nocca,nocca,nvira,nvira)) + numpy.random.random((nocca,nocca,nvira,nvira))*.1j
t2aa = t2aa - t2aa.transpose(0,1,3,2)
t2aa = t2aa - t2aa.transpose(1,0,2,3)
t2bb = .1 * numpy.random.random((noccb,noccb,nvirb,nvirb)) + numpy.random.random((noccb,noccb,nvirb,nvirb))*.1j
t2bb = t2bb - t2bb.transpose(0,1,3,2)
t2bb = t2bb - t2bb.transpose(1,0,2,3)
t2ab = .1 * numpy.random.random((nocca,noccb,nvira,nvirb)) + numpy.random.random((nocca,noccb,nvira,nvirb))*.1j
f = (numpy.random.random((2,nmo,nmo)) * .4 +
numpy.random.random((2,nmo,nmo)) * .4j)
eris.focka = f[0]+f[0].T.conj() + numpy.diag(numpy.arange(nmo))
eris.fockb = f[1]+f[1].T.conj() + numpy.diag(numpy.arange(nmo))
eris.mo_energy = (eris.focka.diagonal().real,
eris.fockb.diagonal().real)
t1 = t1a, t1b
t2 = t2aa, t2ab, t2bb
mcc = cc.UCCSD(scf.UHF(mol))
mcc.nocc = eris.nocc
e0 = uccsd_t.kernel(mcc, eris, t1, t2)
eri2 = numpy.zeros((nmo*2,nmo*2,nmo*2,nmo*2), dtype=eri1.dtype)
orbspin = numpy.zeros(nmo*2,dtype=int)
orbspin[1::2] = 1
eri2[0::2,0::2,0::2,0::2] = eri1[0]
eri2[1::2,1::2,0::2,0::2] = eri1[1].transpose(2,3,0,1)
eri2[0::2,0::2,1::2,1::2] = eri1[1]
eri2[1::2,1::2,1::2,1::2] = eri1[2]
eri2 = eri2.transpose(0,2,1,3) - eri2.transpose(0,2,3,1)
fock = numpy.zeros((nmo*2,nmo*2), dtype=eris.focka.dtype)
fock[0::2,0::2] = eris.focka
fock[1::2,1::2] = eris.fockb
eris1 = gccsd._PhysicistsERIs()
nocc = nocca + noccb
eris1.ovvv = eri2[:nocc,nocc:,nocc:,nocc:]
eris1.oovv = eri2[:nocc,:nocc,nocc:,nocc:]
eris1.ooov = eri2[:nocc,:nocc,:nocc,nocc:]
eris1.fock = fock
eris1.mo_energy = fock.diagonal().real
t1 = gccsd.spatial2spin(t1, orbspin)
t2 = gccsd.spatial2spin(t2, orbspin)
gcc = gccsd.GCCSD(scf.GHF(gto.M()))
e1 = gccsd_t.kernel(gcc, eris1, t1, t2)
self.assertAlmostEqual(e0, e1.real, 9)
self.assertAlmostEqual(e1, -0.056092415718338388-0.011390417704868244j, 9)
def _make_eris_incore(cc, mo_coeff=None):
log = logger.Logger(cc.stdout, cc.verbose)
cput0 = (time.clock(), time.time())
eris = gccsd._PhysicistsERIs()
kpts = cc.kpts
nkpts = cc.nkpts
nocc = cc.nocc
nmo = cc.nmo
nvir = nmo - nocc
eris.nocc = nocc
#if any(nocc != numpy.count_nonzero(cc._scf.mo_occ[k] > 0) for k in range(nkpts)):
# raise NotImplementedError('Different occupancies found for different k-points')
if mo_coeff is None:
mo_coeff = cc.mo_coeff
#else:
# # If mo_coeff is not canonical orbital
# # TODO does this work for k-points? changed to conjugate.
# raise NotImplementedError
nao = mo_coeff[0].shape[0]
dtype = mo_coeff[0].dtype
moidx = get_frozen_mask(cc)
nocc_per_kpt = numpy.asarray(get_nocc(cc, per_kpoint=True))
nmo_per_kpt = numpy.asarray(get_nmo(cc, per_kpoint=True))
padded_moidx = []
for k in range(nkpts):
kpt_nocc = nocc_per_kpt[k]
kpt_nvir = nmo_per_kpt[k] - kpt_nocc
kpt_padded_moidx = numpy.concatenate(
(numpy.ones(kpt_nocc, dtype=numpy.bool),
numpy.zeros(nmo - kpt_nocc - kpt_nvir, dtype=numpy.bool),
numpy.ones(kpt_nvir, dtype=numpy.bool)))
padded_moidx.append(kpt_padded_moidx)
eris.mo_coeff = []
eris.orbspin = []
# Generate the molecular orbital coefficients with the frozen orbitals masked.
# Each MO is tagged with orbspin, a list of 0's and 1's that give the overall
# spin of each MO.
#
# Here we will work with two index arrays; one is for our original (small) moidx
# array while the next is for our new (large) padded array.
for k in range(nkpts):
kpt_moidx = moidx[k]
kpt_padded_moidx = padded_moidx[k]
mo = numpy.zeros((nao, nmo), dtype=dtype)
mo[:, kpt_padded_moidx] = mo_coeff[k][:, kpt_moidx]
if hasattr(mo_coeff[k], 'orbspin'):
orbspin_dtype = mo_coeff[k].orbspin[kpt_moidx].dtype
orbspin = numpy.zeros(nmo, dtype=orbspin_dtype)
orbspin[kpt_padded_moidx] = mo_coeff[k].orbspin[kpt_moidx]
mo = lib.tag_array(mo, orbspin=orbspin)
eris.orbspin.append(orbspin)
# FIXME: What if the user freezes all up spin orbitals in
# an RHF calculation? The number of electrons will still be
# even.
else: # guess orbital spin - assumes an RHF calculation
assert (numpy.count_nonzero(kpt_moidx) % 2 == 0)
orbspin = numpy.zeros(mo.shape[1], dtype=int)
orbspin[1::2] = 1
mo = lib.tag_array(mo, orbspin=orbspin)
eris.orbspin.append(orbspin)
eris.mo_coeff.append(mo)
# Re-make our fock MO matrix elements from density and fock AO
dm = cc._scf.make_rdm1(cc.mo_coeff, cc.mo_occ)
fockao = cc._scf.get_hcore() + cc._scf.get_veff(cc._scf.cell, dm)
eris.fock = numpy.asarray([
reduce(numpy.dot, (mo.T.conj(), fockao[k], mo))
for k, mo in enumerate(eris.mo_coeff)
])
kconserv = kpts_helper.get_kconserv(cc._scf.cell, cc.kpts)
# The bottom nao//2 coefficients are down (up) spin while the top are up (down).
# These are 'spin-less' quantities; spin-conservation will be added manually.
so_coeff = [mo[:nao // 2] + mo[nao // 2:] for mo in eris.mo_coeff]
eri = numpy.empty((nkpts, nkpts, nkpts, nmo, nmo, nmo, nmo),
dtype=numpy.complex128)
fao2mo = cc._scf.with_df.ao2mo
for kp, kq, kr in kpts_helper.loop_kkk(nkpts):
ks = kconserv[kp, kq, kr]
eri_kpt = fao2mo(
(so_coeff[kp], so_coeff[kq], so_coeff[kr], so_coeff[ks]),
(kpts[kp], kpts[kq], kpts[kr], kpts[ks]),
compact=False)
eri_kpt[(eris.orbspin[kp][:, None] != eris.orbspin[kq]).ravel()] = 0
eri_kpt[:, (eris.orbspin[kr][:, None] != eris.orbspin[ks]).ravel()] = 0
eri_kpt = eri_kpt.reshape(nmo, nmo, nmo, nmo)
eri[kp, kq, kr] = eri_kpt
# Check some antisymmetrized properties of the integrals
if DEBUG:
check_antisymm_3412(cc, cc.kpts, eri)
# Antisymmetrizing (pq|rs)-(ps|rq), where the latter integral is equal to
# (rq|ps); done since we aren't tracking the kpoint of orbital 's'
eri = eri - eri.transpose(2, 1, 0, 5, 4, 3, 6)
# Chemist -> physics notation
eri = eri.transpose(0, 2, 1, 3, 5, 4, 6)
# Set the various integrals
eris.dtype = eri.dtype
eris.oooo = eri[:, :, :, :nocc, :nocc, :nocc, :nocc].copy() / nkpts
eris.ooov = eri[:, :, :, :nocc, :nocc, :nocc, nocc:].copy() / nkpts
eris.ovoo = eri[:, :, :, :nocc, nocc:, :nocc, :nocc].copy() / nkpts
eris.oovv = eri[:, :, :, :nocc, :nocc, nocc:, nocc:].copy() / nkpts
eris.ovov = eri[:, :, :, :nocc, nocc:, :nocc, nocc:].copy() / nkpts
eris.ovvv = eri[:, :, :, :nocc, nocc:, nocc:, nocc:].copy() / nkpts
eris.vvvv = eri[:, :, :, nocc:, nocc:, nocc:, nocc:].copy() / nkpts
log.timer('CCSD integral transformation', *cput0)
return eris
def _make_eris_incore(cc, mo_coeff=None):
from pyscf.pbc import tools
from pyscf.pbc.cc.ccsd import _adjust_occ
log = logger.Logger(cc.stdout, cc.verbose)
cput0 = (time.clock(), time.time())
eris = gccsd._PhysicistsERIs()
cell = cc._scf.cell
kpts = cc.kpts
nkpts = cc.nkpts
nocc = cc.nocc
nmo = cc.nmo
nvir = nmo - nocc
eris.nocc = nocc
#if any(nocc != numpy.count_nonzero(cc._scf.mo_occ[k] > 0) for k in range(nkpts)):
# raise NotImplementedError('Different occupancies found for different k-points')
if mo_coeff is None:
mo_coeff = cc.mo_coeff
nao = mo_coeff[0].shape[0]
dtype = mo_coeff[0].dtype
moidx = get_frozen_mask(cc)
nocc_per_kpt = numpy.asarray(get_nocc(cc, per_kpoint=True))
nmo_per_kpt = numpy.asarray(get_nmo(cc, per_kpoint=True))
padded_moidx = []
for k in range(nkpts):
kpt_nocc = nocc_per_kpt[k]
kpt_nvir = nmo_per_kpt[k] - kpt_nocc
kpt_padded_moidx = numpy.concatenate(
(numpy.ones(kpt_nocc, dtype=numpy.bool),
numpy.zeros(nmo - kpt_nocc - kpt_nvir, dtype=numpy.bool),
numpy.ones(kpt_nvir, dtype=numpy.bool)))
padded_moidx.append(kpt_padded_moidx)
eris.mo_coeff = []
eris.orbspin = []
# Generate the molecular orbital coefficients with the frozen orbitals masked.
# Each MO is tagged with orbspin, a list of 0's and 1's that give the overall
# spin of each MO.
#
# Here we will work with two index arrays; one is for our original (small) moidx
# array while the next is for our new (large) padded array.
for k in range(nkpts):
kpt_moidx = moidx[k]
kpt_padded_moidx = padded_moidx[k]
mo = numpy.zeros((nao, nmo), dtype=dtype)
mo[:, kpt_padded_moidx] = mo_coeff[k][:, kpt_moidx]
if getattr(mo_coeff[k], 'orbspin', None) is not None:
orbspin_dtype = mo_coeff[k].orbspin[kpt_moidx].dtype
orbspin = numpy.zeros(nmo, dtype=orbspin_dtype)
orbspin[kpt_padded_moidx] = mo_coeff[k].orbspin[kpt_moidx]
mo = lib.tag_array(mo, orbspin=orbspin)
eris.orbspin.append(orbspin)
# FIXME: What if the user freezes all up spin orbitals in
# an RHF calculation? The number of electrons will still be
# even.
else: # guess orbital spin - assumes an RHF calculation
assert (numpy.count_nonzero(kpt_moidx) % 2 == 0)
orbspin = numpy.zeros(mo.shape[1], dtype=int)
orbspin[1::2] = 1
mo = lib.tag_array(mo, orbspin=orbspin)
eris.orbspin.append(orbspin)
eris.mo_coeff.append(mo)
# Re-make our fock MO matrix elements from density and fock AO
dm = cc._scf.make_rdm1(cc.mo_coeff, cc.mo_occ)
with lib.temporary_env(cc._scf, exxdiv=None):
# _scf.exxdiv affects eris.fock. HF exchange correction should be
# excluded from the Fock matrix.
fockao = cc._scf.get_hcore() + cc._scf.get_veff(cell, dm)
eris.fock = numpy.asarray([
reduce(numpy.dot, (mo.T.conj(), fockao[k], mo))
for k, mo in enumerate(eris.mo_coeff)
])
eris.mo_energy = [eris.fock[k].diagonal().real for k in range(nkpts)]
# Add HFX correction in the eris.mo_energy to improve convergence in
# CCSD iteration. It is useful for the 2D systems since their occupied and
# the virtual orbital energies may overlap which may lead to numerical
# issue in the CCSD iterations.
# FIXME: Whether to add this correction for other exxdiv treatments?
# Without the correction, MP2 energy may be largely off the correct value.
madelung = tools.madelung(cell, kpts)
eris.mo_energy = [
_adjust_occ(mo_e, nocc, -madelung)
for k, mo_e in enumerate(eris.mo_energy)
]
# Get location of padded elements in occupied and virtual space.
nocc_per_kpt = get_nocc(cc, per_kpoint=True)
nonzero_padding = padding_k_idx(cc, kind="joint")
# Check direct and indirect gaps for possible issues with CCSD convergence.
mo_e = [eris.mo_energy[kp][nonzero_padding[kp]] for kp in range(nkpts)]
mo_e = numpy.sort([y for x in mo_e for y in x]) # Sort de-nested array
gap = mo_e[numpy.sum(nocc_per_kpt)] - mo_e[numpy.sum(nocc_per_kpt) - 1]
if gap < 1e-5:
logger.warn(
cc, 'H**O-LUMO gap %s too small for KCCSD. '
'May cause issues in convergence.', gap)
kconserv = kpts_helper.get_kconserv(cell, kpts)
if getattr(mo_coeff[0], 'orbspin', None) is None:
# The bottom nao//2 coefficients are down (up) spin while the top are up (down).
mo_a_coeff = [mo[:nao // 2] for mo in eris.mo_coeff]
mo_b_coeff = [mo[nao // 2:] for mo in eris.mo_coeff]
eri = numpy.empty((nkpts, nkpts, nkpts, nmo, nmo, nmo, nmo),
dtype=numpy.complex128)
fao2mo = cc._scf.with_df.ao2mo
for kp, kq, kr in kpts_helper.loop_kkk(nkpts):
ks = kconserv[kp, kq, kr]
eri_kpt = fao2mo((mo_a_coeff[kp], mo_a_coeff[kq], mo_a_coeff[kr],
mo_a_coeff[ks]),
(kpts[kp], kpts[kq], kpts[kr], kpts[ks]),
compact=False)
eri_kpt += fao2mo((mo_b_coeff[kp], mo_b_coeff[kq], mo_b_coeff[kr],
mo_b_coeff[ks]),
(kpts[kp], kpts[kq], kpts[kr], kpts[ks]),
compact=False)
eri_kpt += fao2mo((mo_a_coeff[kp], mo_a_coeff[kq], mo_b_coeff[kr],
mo_b_coeff[ks]),
(kpts[kp], kpts[kq], kpts[kr], kpts[ks]),
compact=False)
eri_kpt += fao2mo((mo_b_coeff[kp], mo_b_coeff[kq], mo_a_coeff[kr],
mo_a_coeff[ks]),
(kpts[kp], kpts[kq], kpts[kr], kpts[ks]),
compact=False)
eri_kpt = eri_kpt.reshape(nmo, nmo, nmo, nmo)
eri[kp, kq, kr] = eri_kpt
else:
mo_a_coeff = [mo[:nao // 2] + mo[nao // 2:] for mo in eris.mo_coeff]
eri = numpy.empty((nkpts, nkpts, nkpts, nmo, nmo, nmo, nmo),
dtype=numpy.complex128)
fao2mo = cc._scf.with_df.ao2mo
for kp, kq, kr in kpts_helper.loop_kkk(nkpts):
ks = kconserv[kp, kq, kr]
eri_kpt = fao2mo((mo_a_coeff[kp], mo_a_coeff[kq], mo_a_coeff[kr],
mo_a_coeff[ks]),
(kpts[kp], kpts[kq], kpts[kr], kpts[ks]),
compact=False)
eri_kpt[(eris.orbspin[kp][:, None] !=
eris.orbspin[kq]).ravel()] = 0
eri_kpt[:,
(eris.orbspin[kr][:,
None] != eris.orbspin[ks]).ravel()] = 0
eri_kpt = eri_kpt.reshape(nmo, nmo, nmo, nmo)
eri[kp, kq, kr] = eri_kpt
# Check some antisymmetrized properties of the integrals
if DEBUG:
check_antisymm_3412(cc, cc.kpts, eri)
# Antisymmetrizing (pq|rs)-(ps|rq), where the latter integral is equal to
# (rq|ps); done since we aren't tracking the kpoint of orbital 's'
eri = eri - eri.transpose(2, 1, 0, 5, 4, 3, 6)
# Chemist -> physics notation
eri = eri.transpose(0, 2, 1, 3, 5, 4, 6)
# Set the various integrals
eris.dtype = eri.dtype
eris.oooo = eri[:, :, :, :nocc, :nocc, :nocc, :nocc].copy() / nkpts
eris.ooov = eri[:, :, :, :nocc, :nocc, :nocc, nocc:].copy() / nkpts
eris.ovoo = eri[:, :, :, :nocc, nocc:, :nocc, :nocc].copy() / nkpts
eris.oovv = eri[:, :, :, :nocc, :nocc, nocc:, nocc:].copy() / nkpts
eris.ovov = eri[:, :, :, :nocc, nocc:, :nocc, nocc:].copy() / nkpts
eris.ovvv = eri[:, :, :, :nocc, nocc:, nocc:, nocc:].copy() / nkpts
eris.vvvv = eri[:, :, :, nocc:, nocc:, nocc:, nocc:].copy() / nkpts
log.timer('CCSD integral transformation', *cput0)
return eris
def test_uccsd_t_complex(self):
mol = gto.M()
numpy.random.seed(12)
nocca, noccb, nvira, nvirb = 3, 2, 4, 5
nmo = nocca + nvira
eris = cc.uccsd._ChemistsERIs()
eris.nocca = nocca
eris.noccb = noccb
eris.nocc = (nocca, noccb)
eri1 = (numpy.random.random((3,nmo,nmo,nmo,nmo)) +
numpy.random.random((3,nmo,nmo,nmo,nmo)) * .8j - .5-.4j)
eri1 = eri1 + eri1.transpose(0,2,1,4,3).conj()
eri1[0] = eri1[0] + eri1[0].transpose(2,3,0,1)
eri1[2] = eri1[2] + eri1[2].transpose(2,3,0,1)
eri1 *= .1
eris.ovvv = eri1[0,:nocca,nocca:,nocca:,nocca:]
eris.ovov = eri1[0,:nocca,nocca:,:nocca,nocca:]
eris.ovoo = eri1[0,:nocca,nocca:,:nocca,:nocca]
eris.OVVV = eri1[2,:noccb,noccb:,noccb:,noccb:]
eris.OVOV = eri1[2,:noccb,noccb:,:noccb,noccb:]
eris.OVOO = eri1[2,:noccb,noccb:,:noccb,:noccb]
eris.voVP = eri1[1,nocca:,:nocca,noccb:,: ]
eris.ovVV = eri1[1,:nocca,nocca:,noccb:,noccb:]
eris.ovOV = eri1[1,:nocca,nocca:,:noccb,noccb:]
eris.ovOO = eri1[1,:nocca,nocca:,:noccb,:noccb]
eris.OVvv = eri1[1,nocca:,nocca:,:noccb,noccb:].transpose(2,3,0,1)
eris.OVoo = eri1[1,:nocca,:nocca,:noccb,noccb:].transpose(2,3,0,1)
t1a = .1 * numpy.random.random((nocca,nvira)) + numpy.random.random((nocca,nvira))*.1j
t1b = .1 * numpy.random.random((noccb,nvirb)) + numpy.random.random((noccb,nvirb))*.1j
t2aa = .1 * numpy.random.random((nocca,nocca,nvira,nvira)) + numpy.random.random((nocca,nocca,nvira,nvira))*.1j
t2aa = t2aa - t2aa.transpose(0,1,3,2)
t2aa = t2aa - t2aa.transpose(1,0,2,3)
t2bb = .1 * numpy.random.random((noccb,noccb,nvirb,nvirb)) + numpy.random.random((noccb,noccb,nvirb,nvirb))*.1j
t2bb = t2bb - t2bb.transpose(0,1,3,2)
t2bb = t2bb - t2bb.transpose(1,0,2,3)
t2ab = .1 * numpy.random.random((nocca,noccb,nvira,nvirb)) + numpy.random.random((nocca,noccb,nvira,nvirb))*.1j
f = (numpy.random.random((2,nmo,nmo)) * .4 +
numpy.random.random((2,nmo,nmo)) * .4j)
eris.focka = f[0]+f[0].T.conj() + numpy.diag(numpy.arange(nmo))
eris.fockb = f[1]+f[1].T.conj() + numpy.diag(numpy.arange(nmo))
eris.mo_energy = (eris.focka.diagonal().real,
eris.fockb.diagonal().real)
t1 = t1a, t1b
t2 = t2aa, t2ab, t2bb
mcc = cc.UCCSD(scf.UHF(mol))
mcc.nocc = eris.nocc
e0 = uccsd_t.kernel(mcc, eris, t1, t2)
eri2 = numpy.zeros((nmo*2,nmo*2,nmo*2,nmo*2), dtype=eri1.dtype)
orbspin = numpy.zeros(nmo*2,dtype=int)
orbspin[1::2] = 1
eri2[0::2,0::2,0::2,0::2] = eri1[0]
eri2[1::2,1::2,0::2,0::2] = eri1[1].transpose(2,3,0,1)
eri2[0::2,0::2,1::2,1::2] = eri1[1]
eri2[1::2,1::2,1::2,1::2] = eri1[2]
eri2 = eri2.transpose(0,2,1,3) - eri2.transpose(0,2,3,1)
fock = numpy.zeros((nmo*2,nmo*2), dtype=eris.focka.dtype)
fock[0::2,0::2] = eris.focka
fock[1::2,1::2] = eris.fockb
eris1 = gccsd._PhysicistsERIs()
nocc = nocca + noccb
eris1.ovvv = eri2[:nocc,nocc:,nocc:,nocc:]
eris1.oovv = eri2[:nocc,:nocc,nocc:,nocc:]
eris1.ooov = eri2[:nocc,:nocc,:nocc,nocc:]
eris1.fock = fock
eris1.mo_energy = fock.diagonal().real
t1 = gccsd.spatial2spin(t1, orbspin)
t2 = gccsd.spatial2spin(t2, orbspin)
gcc = gccsd.GCCSD(scf.GHF(gto.M()))
e1 = gccsd_t.kernel(gcc, eris1, t1, t2)
self.assertAlmostEqual(e0, e1.real, 9)
self.assertAlmostEqual(e1, -0.056092415718338388-0.011390417704868244j, 9)
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)
