def _gamma2_intermediates(cc, t1, t2, l1, l2):
d2 = ccsd_rdm._gamma2_intermediates(cc, t1, t2, l1, l2)
nocc, nvir = t1.shape
if cc.frozen is None or cc.frozen is 0:
dovov, dvvvv, doooo, doovv, dovvo, dvvov, dovvv, dooov = d2
dvvov = dovvv.transpose(2, 3, 0, 1)
dvvvv = ao2mo.restore(1, d2[1], nvir)
return dovov, dvvvv, doooo, doovv, dovvo, dvvov, dovvv, dooov
nocc0 = numpy.count_nonzero(cc.mo_occ > 0)
nvir0 = cc.mo_occ.size - nocc0
OA, VA, OF, VF = index_frozen_active(cc)
dovov = numpy.zeros((nocc0, nvir0, nocc0, nvir0))
dvvvv = numpy.zeros((nvir0, nvir0, nvir0, nvir0))
doooo = numpy.zeros((nocc0, nocc0, nocc0, nocc0))
doovv = numpy.zeros((nocc0, nocc0, nvir0, nvir0))
dovvo = numpy.zeros((nocc0, nvir0, nvir0, nocc0))
dovvv = numpy.zeros((nocc0, nvir0, nvir0, nvir0))
dooov = numpy.zeros((nocc0, nocc0, nocc0, nvir0))
dovov[OA[:, None, None, None], VA[:, None, None], OA[:, None], VA] = d2[0]
dvvvv[VA[:, None, None, None], VA[:, None, None], VA[:, None],
VA] = ao2mo.restore(1, d2[1], nvir)
doooo[OA[:, None, None, None], OA[:, None, None], OA[:, None], OA] = d2[2]
doovv[OA[:, None, None, None], OA[:, None, None], VA[:, None], VA] = d2[3]
dovvo[OA[:, None, None, None], VA[:, None, None], VA[:, None], OA] = d2[4]
dovvv[OA[:, None, None, None], VA[:, None, None], VA[:, None], VA] = d2[6]
dooov[OA[:, None, None, None], OA[:, None, None], OA[:, None], VA] = d2[7]
dvvov = dovvv.transpose(2, 3, 0, 1)
return dovov, dvvvv, doooo, doovv, dovvo, dvvov, dovvv, dooov
def test_rdm(self):
mycc = rccsd.RCCSD(mf)
mycc.frozen = 1
mycc.kernel()
dm1 = mycc.make_rdm1()
dm2 = mycc.make_rdm2()
h1 = reduce(numpy.dot, (mf.mo_coeff.T, mf.get_hcore(), mf.mo_coeff))
nmo = mf.mo_coeff.shape[1]
eri = ao2mo.restore(1, ao2mo.kernel(mf._eri, mf.mo_coeff), nmo)
e1 = numpy.einsum('ij,ji', h1, dm1)
e1 += numpy.einsum('ijkl,ijkl', eri, dm2) * .5
e1 += mol.energy_nuc()
self.assertAlmostEqual(e1, mycc.e_tot, 7)
d1 = ccsd_rdm._gamma1_intermediates(mycc, mycc.t1, mycc.t2, mycc.l1,
mycc.l2)
mycc1 = copy.copy(mycc)
mycc1.max_memory = 0
d2 = ccsd_rdm._gamma2_intermediates(mycc1, mycc.t1, mycc.t2, mycc.l1,
mycc.l2, True)
dm2 = ccsd_rdm._make_rdm2(mycc,
d1,
d2,
with_dm1=True,
with_frozen=True)
e1 = numpy.einsum('ij,ji', h1, dm1)
e1 += numpy.einsum('ijkl,ijkl', eri, dm2) * .5
e1 += mol.energy_nuc()
self.assertAlmostEqual(e1, mycc.e_tot, 7)
def _gamma2_intermediates(cc, t1, t2, l1, l2):
d2 = ccsd_rdm._gamma2_intermediates(cc, t1, t2, l1, l2)
nocc, nvir = t1.shape
if cc.frozen is None or cc.frozen is 0:
dovov, dvvvv, doooo, doovv, dovvo, dvvov, dovvv, dooov = d2
dvvov = dovvv.transpose(2,3,0,1)
dvvvv = ao2mo.restore(1, d2[1], nvir)
return dovov, dvvvv, doooo, doovv, dovvo, dvvov, dovvv, dooov
nocc0 = numpy.count_nonzero(cc.mo_occ>0)
nvir0 = cc.mo_occ.size - nocc0
OA, VA, OF, VF = index_frozen_active(cc)
dovov = numpy.zeros((nocc0,nvir0,nocc0,nvir0))
dvvvv = numpy.zeros((nvir0,nvir0,nvir0,nvir0))
doooo = numpy.zeros((nocc0,nocc0,nocc0,nocc0))
doovv = numpy.zeros((nocc0,nocc0,nvir0,nvir0))
dovvo = numpy.zeros((nocc0,nvir0,nvir0,nocc0))
dovvv = numpy.zeros((nocc0,nvir0,nvir0,nvir0))
dooov = numpy.zeros((nocc0,nocc0,nocc0,nvir0))
dovov[OA[:,None,None,None],VA[:,None,None],OA[:,None],VA] = d2[0]
dvvvv[VA[:,None,None,None],VA[:,None,None],VA[:,None],VA] = ao2mo.restore(1, d2[1], nvir)
doooo[OA[:,None,None,None],OA[:,None,None],OA[:,None],OA] = d2[2]
doovv[OA[:,None,None,None],OA[:,None,None],VA[:,None],VA] = d2[3]
dovvo[OA[:,None,None,None],VA[:,None,None],VA[:,None],OA] = d2[4]
dovvv[OA[:,None,None,None],VA[:,None,None],VA[:,None],VA] = d2[6]
dooov[OA[:,None,None,None],OA[:,None,None],OA[:,None],VA] = d2[7]
dvvov = dovvv.transpose(2,3,0,1)
return dovov, dvvvv, doooo, doovv, dovvo, dvvov, dovvv, dooov
def _gamma2_intermediates(mycc,
t1,
t2,
l1,
l2,
eris=None,
compress_vvvv=False):
'''intermediates tensors for gamma2 are sorted in Chemist's notation
'''
dovov, dvvvv, doooo, doovv, dovvo, dvvov, dovvv, dooov = \
ccsd_rdm._gamma2_intermediates(mycc, t1, t2, l1, l2)
if eris is None: eris = mycc.ao2mo()
nocc, nvir = t1.shape
eris_ovvv = numpy.asarray(eris.get_ovvv())
eris_ovoo = numpy.asarray(eris.ovoo)
eris_ovov = numpy.asarray(eris.ovov)
mo_e = eris.mo_energy
eia = lib.direct_sum('i-a->ia', mo_e[:nocc], mo_e[nocc:])
d3 = lib.direct_sum('ia,jb,kc->ijkabc', eia, eia, eia)
w = (numpy.einsum('iafb,kjcf->ijkabc', eris_ovvv.conj(), t2) -
numpy.einsum('iajm,mkbc->ijkabc', eris_ovoo.conj(), t2)) / d3
v = (numpy.einsum('iajb,kc->ijkabc', eris_ovov.conj(), t1) +
numpy.einsum('ck,ijab->ijkabc', eris.fock[nocc:, :nocc], t2)) / d3
w = p6(w)
v = p6(v)
rw = r6(w)
rwv = r6(w * 2 + v * .5)
dovov += numpy.einsum('kc,ijkabc->iajb', t1, rw.conj()) * .5
dooov -= numpy.einsum('mkbc,ijkabc->jmia', t2, rwv.conj())
# Note "dovvv +=" also changes the value of dvvov
dovvv += numpy.einsum('kjcf,ijkabc->iafb', t2, rwv.conj())
dvvov = dovvv.transpose(2, 3, 0, 1)
if compress_vvvv:
nvir = mycc.nmo - mycc.nocc
idx = numpy.tril_indices(nvir)
vidx = idx[0] * nvir + idx[1]
dvvvv = dvvvv + dvvvv.transpose(1, 0, 2, 3)
dvvvv = dvvvv + dvvvv.transpose(0, 1, 3, 2)
dvvvv = lib.take_2d(dvvvv.reshape(nvir**2, nvir**2), vidx, vidx)
dvvvv *= .25
return dovov, dvvvv, doooo, doovv, dovvo, dvvov, dovvv, dooov
def _gamma2_intermediates(mycc, t1, t2, l1, l2, eris=None,
compress_vvvv=False):
dovov, dvvvv, doooo, doovv, dovvo, dvvov, dovvv, dooov = \
ccsd_rdm._gamma2_intermediates(mycc, t1, t2, l1, l2)
if eris is None: eris = mycc.ao2mo()
nocc, nvir = t1.shape
eris_ovvv = numpy.asarray(eris.get_ovvv())
eris_ovoo = numpy.asarray(eris.ovoo)
eris_ovov = numpy.asarray(eris.ovov)
mo_e = eris.mo_energy
eia = lib.direct_sum('i-a->ia', mo_e[:nocc], mo_e[nocc:])
d3 = lib.direct_sum('ia,jb,kc->ijkabc', eia, eia, eia)
w =(numpy.einsum('iafb,kjcf->ijkabc', eris_ovvv.conj(), t2)
- numpy.einsum('iajm,mkbc->ijkabc', eris_ovoo.conj(), t2)) / d3
v =(numpy.einsum('iajb,kc->ijkabc', eris_ovov.conj(), t1)
+ numpy.einsum('ck,ijab->ijkabc', eris.fock[nocc:,:nocc], t2)) / d3
w = p6(w)
v = p6(v)
rw = r6(w)
rwv = r6(w * 2 + v * .5)
dovov += numpy.einsum('kc,ijkabc->iajb', t1, rw.conj()) * .5
dooov -= numpy.einsum('mkbc,ijkabc->jmia', t2, rwv.conj())
# Note "dovvv +=" also changes the value of dvvov
dovvv += numpy.einsum('kjcf,ijkabc->iafb', t2, rwv.conj())
dvvov = dovvv.transpose(2,3,0,1)
if compress_vvvv:
nvir = mycc.nmo - mycc.nocc
idx = numpy.tril_indices(nvir)
vidx = idx[0] * nvir + idx[1]
dvvvv = dvvvv + dvvvv.transpose(1,0,2,3)
dvvvv = dvvvv + dvvvv.transpose(0,1,3,2)
dvvvv = lib.take_2d(dvvvv.reshape(nvir**2,nvir**2), vidx, vidx)
dvvvv *= .25
return dovov, dvvvv, doooo, doovv, dovvo, dvvov, dovvv, dooov
def test_rdm(self):
mycc = rccsd.RCCSD(mf)
mycc.frozen = 1
mycc.kernel()
dm1 = mycc.make_rdm1()
dm2 = mycc.make_rdm2()
h1 = reduce(numpy.dot, (mf.mo_coeff.T, mf.get_hcore(), mf.mo_coeff))
nmo = mf.mo_coeff.shape[1]
eri = ao2mo.restore(1, ao2mo.kernel(mf._eri, mf.mo_coeff), nmo)
e1 = numpy.einsum('ij,ji', h1, dm1)
e1+= numpy.einsum('ijkl,ijkl', eri, dm2) * .5
e1+= mol.energy_nuc()
self.assertAlmostEqual(e1, mycc.e_tot, 7)
d1 = ccsd_rdm._gamma1_intermediates(mycc, mycc.t1, mycc.t2, mycc.l1, mycc.l2)
mycc1 = copy.copy(mycc)
mycc1.max_memory = 0
d2 = ccsd_rdm._gamma2_intermediates(mycc1, mycc.t1, mycc.t2, mycc.l1, mycc.l2, True)
dm2 = ccsd_rdm._make_rdm2(mycc, d1, d2, with_dm1=True, with_frozen=True)
e1 = numpy.einsum('ij,ji', h1, dm1)
e1+= numpy.einsum('ijkl,ijkl', eri, dm2) * .5
e1+= mol.energy_nuc()
self.assertAlmostEqual(e1, mycc.e_tot, 7)
def test_rdm_trace(self):
mycc = rccsd.RCCSD(mf)
numpy.random.seed(2)
nocc = 5
nmo = 12
nvir = nmo - nocc
eri0 = numpy.random.random((nmo, nmo, nmo, nmo))
eri0 = ao2mo.restore(1, ao2mo.restore(8, eri0, nmo), nmo)
fock0 = numpy.random.random((nmo, nmo))
fock0 = fock0 + fock0.T + numpy.diag(range(nmo)) * 2
t1 = numpy.random.random((nocc, nvir))
t2 = numpy.random.random((nocc, nocc, nvir, nvir))
t2 = t2 + t2.transpose(1, 0, 3, 2)
l1 = numpy.random.random((nocc, nvir))
l2 = numpy.random.random((nocc, nocc, nvir, nvir))
l2 = l2 + l2.transpose(1, 0, 3, 2)
h1 = fock0 - (numpy.einsum('kkpq->pq', eri0[:nocc, :nocc]) * 2 -
numpy.einsum('pkkq->pq', eri0[:, :nocc, :nocc]))
eris = lambda: None
eris.oooo = eri0[:nocc, :nocc, :nocc, :nocc].copy()
eris.ooov = eri0[:nocc, :nocc, :nocc, nocc:].copy()
eris.ovoo = eri0[:nocc, nocc:, :nocc, :nocc].copy()
eris.oovv = eri0[:nocc, :nocc, nocc:, nocc:].copy()
eris.ovov = eri0[:nocc, nocc:, :nocc, nocc:].copy()
eris.ovvo = eri0[:nocc, nocc:, nocc:, :nocc].copy()
eris.ovvv = eri0[:nocc, nocc:, nocc:, nocc:].copy()
eris.vvvv = eri0[nocc:, nocc:, nocc:, nocc:].copy()
eris.fock = fock0
doo, dov, dvo, dvv = ccsd_rdm._gamma1_intermediates(
mycc, t1, t2, l1, l2)
self.assertAlmostEqual(
(numpy.einsum('ij,ij', doo, fock0[:nocc, :nocc])) * 2,
-20166.329861034799, 8)
self.assertAlmostEqual(
(numpy.einsum('ab,ab', dvv, fock0[nocc:, nocc:])) * 2,
58078.964019246778, 8)
self.assertAlmostEqual(
(numpy.einsum('ai,ia', dvo, fock0[:nocc, nocc:])) * 2,
-74994.356886784764, 8)
self.assertAlmostEqual(
(numpy.einsum('ia,ai', dov, fock0[nocc:, :nocc])) * 2,
34.010188025702391, 9)
fdm2 = lib.H5TmpFile()
dovov, dvvvv, doooo, doovv, dovvo, dvvov, dovvv, dooov = \
ccsd_rdm._gamma2_outcore(mycc, t1, t2, l1, l2, fdm2, True)
self.assertAlmostEqual(lib.finger(numpy.array(dovov)),
-14384.907042073517, 9)
self.assertAlmostEqual(lib.finger(numpy.array(dvvvv)),
-25.374007033024839, 9)
self.assertAlmostEqual(lib.finger(numpy.array(doooo)),
60.114594698129963, 9)
self.assertAlmostEqual(lib.finger(numpy.array(doovv)),
-79.176348067958401, 9)
self.assertAlmostEqual(lib.finger(numpy.array(dovvo)),
9.864134457251815, 9)
self.assertAlmostEqual(lib.finger(numpy.array(dovvv)),
-421.90333700061342, 9)
self.assertAlmostEqual(lib.finger(numpy.array(dooov)),
-592.66863759586136, 9)
fdm2 = None
dovov, dvvvv, doooo, doovv, dovvo, dvvov, dovvv, dooov = \
ccsd_rdm._gamma2_intermediates(mycc, t1, t2, l1, l2)
self.assertAlmostEqual(lib.finger(numpy.array(dovov)),
-14384.907042073517, 9)
self.assertAlmostEqual(lib.finger(numpy.array(dvvvv)),
45.872344902116758, 9)
self.assertAlmostEqual(lib.finger(numpy.array(doooo)),
60.114594698129963, 9)
self.assertAlmostEqual(lib.finger(numpy.array(doovv)),
-79.176348067958401, 9)
self.assertAlmostEqual(lib.finger(numpy.array(dovvo)),
9.864134457251815, 9)
self.assertAlmostEqual(lib.finger(numpy.array(dovvv)),
-421.90333700061342, 9)
self.assertAlmostEqual(lib.finger(numpy.array(dooov)),
-592.66863759586136, 9)
self.assertAlmostEqual(
numpy.einsum('kilj,kilj', doooo, eris.oooo) * 2, 15939.9007625418,
7)
self.assertAlmostEqual(
numpy.einsum('acbd,acbd', dvvvv, eris.vvvv) * 2, 37581.823919588,
7)
self.assertAlmostEqual(
numpy.einsum('jkia,jkia', dooov, eris.ooov) * 2, 128470.009687716,
7)
self.assertAlmostEqual(
numpy.einsum('icba,icba', dovvv, eris.ovvv) * 2, -166794.225195056,
7)
self.assertAlmostEqual(
numpy.einsum('iajb,iajb', dovov, eris.ovov) * 2, -719279.812916893,
7)
self.assertAlmostEqual(
numpy.einsum('jbai,jbia', dovvo, eris.ovov) * 2 +
numpy.einsum('jiab,jiba', doovv, eris.oovv) * 2, -53634.0012286654,
7)
dm1 = ccsd_rdm.make_rdm1(mycc, t1, t2, l1, l2)
dm2 = ccsd_rdm.make_rdm2(mycc, t1, t2, l1, l2)
e2 = (
numpy.einsum('ijkl,ijkl', doooo, eris.oooo) * 2 +
numpy.einsum('acbd,acbd', dvvvv, eris.vvvv) * 2 +
numpy.einsum('jkia,jkia', dooov, eris.ooov) * 2 +
numpy.einsum('icba,icba', dovvv, eris.ovvv) * 2 +
numpy.einsum('iajb,iajb', dovov, eris.ovov) * 2 +
numpy.einsum('jbai,jbia', dovvo, eris.ovov) * 2 +
numpy.einsum('ijab,ijab', doovv, eris.oovv) * 2 +
numpy.einsum('ij,ij', doo, fock0[:nocc, :nocc]) * 2 +
numpy.einsum('ai,ia', dvo, fock0[:nocc, nocc:]) * 2 +
numpy.einsum('ia,ai', dov, fock0[nocc:, :nocc]) * 2 +
numpy.einsum('ab,ab', dvv, fock0[nocc:, nocc:]) * 2 +
fock0[:nocc].trace() * 2 - numpy.einsum(
'kkpq->pq', eri0[:nocc, :nocc, :nocc, :nocc]).trace() * 2 +
numpy.einsum('pkkq->pq', eri0[:nocc, :nocc, :nocc, :nocc]).trace())
self.assertAlmostEqual(e2, -794721.197459942, 8)
self.assertAlmostEqual(
numpy.einsum('pqrs,pqrs', dm2, eri0) * .5 +
numpy.einsum('pq,qp', dm1, h1), e2, 9)
self.assertAlmostEqual(
abs(dm2 - dm2.transpose(1, 0, 3, 2)).max(), 0, 9)
self.assertAlmostEqual(
abs(dm2 - dm2.transpose(2, 3, 0, 1)).max(), 0, 9)
d1 = numpy.einsum('kkpq->qp', dm2) / 9
self.assertAlmostEqual(abs(d1 - dm1).max(), 0, 9)
def test_rdm_trace(self):
mycc = rccsd.RCCSD(mf)
numpy.random.seed(2)
nocc = 5
nmo = 12
nvir = nmo - nocc
eri0 = numpy.random.random((nmo,nmo,nmo,nmo))
eri0 = ao2mo.restore(1, ao2mo.restore(8, eri0, nmo), nmo)
fock0 = numpy.random.random((nmo,nmo))
fock0 = fock0 + fock0.T + numpy.diag(range(nmo))*2
t1 = numpy.random.random((nocc,nvir))
t2 = numpy.random.random((nocc,nocc,nvir,nvir))
t2 = t2 + t2.transpose(1,0,3,2)
l1 = numpy.random.random((nocc,nvir))
l2 = numpy.random.random((nocc,nocc,nvir,nvir))
l2 = l2 + l2.transpose(1,0,3,2)
h1 = fock0 - (numpy.einsum('kkpq->pq', eri0[:nocc,:nocc])*2
- numpy.einsum('pkkq->pq', eri0[:,:nocc,:nocc]))
eris = lambda:None
eris.oooo = eri0[:nocc,:nocc,:nocc,:nocc].copy()
eris.ooov = eri0[:nocc,:nocc,:nocc,nocc:].copy()
eris.ovoo = eri0[:nocc,nocc:,:nocc,:nocc].copy()
eris.oovv = eri0[:nocc,:nocc,nocc:,nocc:].copy()
eris.ovov = eri0[:nocc,nocc:,:nocc,nocc:].copy()
eris.ovvo = eri0[:nocc,nocc:,nocc:,:nocc].copy()
eris.ovvv = eri0[:nocc,nocc:,nocc:,nocc:].copy()
eris.vvvv = eri0[nocc:,nocc:,nocc:,nocc:].copy()
eris.fock = fock0
doo, dov, dvo, dvv = ccsd_rdm._gamma1_intermediates(mycc, t1, t2, l1, l2)
self.assertAlmostEqual((numpy.einsum('ij,ij', doo, fock0[:nocc,:nocc]))*2, -20166.329861034799, 8)
self.assertAlmostEqual((numpy.einsum('ab,ab', dvv, fock0[nocc:,nocc:]))*2, 58078.964019246778, 8)
self.assertAlmostEqual((numpy.einsum('ai,ia', dvo, fock0[:nocc,nocc:]))*2, -74994.356886784764, 8)
self.assertAlmostEqual((numpy.einsum('ia,ai', dov, fock0[nocc:,:nocc]))*2, 34.010188025702391, 9)
fdm2 = lib.H5TmpFile()
dovov, dvvvv, doooo, doovv, dovvo, dvvov, dovvv, dooov = \
ccsd_rdm._gamma2_outcore(mycc, t1, t2, l1, l2, fdm2, True)
self.assertAlmostEqual(lib.finger(numpy.array(dovov)), -14384.907042073517, 9)
self.assertAlmostEqual(lib.finger(numpy.array(dvvvv)), -25.374007033024839, 9)
self.assertAlmostEqual(lib.finger(numpy.array(doooo)), 60.114594698129963, 9)
self.assertAlmostEqual(lib.finger(numpy.array(doovv)), -79.176348067958401, 9)
self.assertAlmostEqual(lib.finger(numpy.array(dovvo)), 9.864134457251815, 9)
self.assertAlmostEqual(lib.finger(numpy.array(dovvv)), -421.90333700061342, 9)
self.assertAlmostEqual(lib.finger(numpy.array(dooov)), -592.66863759586136, 9)
fdm2 = None
dovov, dvvvv, doooo, doovv, dovvo, dvvov, dovvv, dooov = \
ccsd_rdm._gamma2_intermediates(mycc, t1, t2, l1, l2)
self.assertAlmostEqual(lib.finger(numpy.array(dovov)), -14384.907042073517, 9)
self.assertAlmostEqual(lib.finger(numpy.array(dvvvv)), 45.872344902116758, 9)
self.assertAlmostEqual(lib.finger(numpy.array(doooo)), 60.114594698129963, 9)
self.assertAlmostEqual(lib.finger(numpy.array(doovv)), -79.176348067958401, 9)
self.assertAlmostEqual(lib.finger(numpy.array(dovvo)), 9.864134457251815, 9)
self.assertAlmostEqual(lib.finger(numpy.array(dovvv)), -421.90333700061342, 9)
self.assertAlmostEqual(lib.finger(numpy.array(dooov)), -592.66863759586136, 9)
self.assertAlmostEqual(numpy.einsum('kilj,kilj', doooo, eris.oooo)*2, 15939.9007625418, 7)
self.assertAlmostEqual(numpy.einsum('acbd,acbd', dvvvv, eris.vvvv)*2, 37581.823919588 , 7)
self.assertAlmostEqual(numpy.einsum('jkia,jkia', dooov, eris.ooov)*2, 128470.009687716, 7)
self.assertAlmostEqual(numpy.einsum('icba,icba', dovvv, eris.ovvv)*2,-166794.225195056, 7)
self.assertAlmostEqual(numpy.einsum('iajb,iajb', dovov, eris.ovov)*2,-719279.812916893, 7)
self.assertAlmostEqual(numpy.einsum('jbai,jbia', dovvo, eris.ovov)*2+
numpy.einsum('jiab,jiba', doovv, eris.oovv)*2,-53634.0012286654, 7)
dm1 = ccsd_rdm.make_rdm1(mycc, t1, t2, l1, l2)
dm2 = ccsd_rdm.make_rdm2(mycc, t1, t2, l1, l2)
e2 =(numpy.einsum('ijkl,ijkl', doooo, eris.oooo)*2
+numpy.einsum('acbd,acbd', dvvvv, eris.vvvv)*2
+numpy.einsum('jkia,jkia', dooov, eris.ooov)*2
+numpy.einsum('icba,icba', dovvv, eris.ovvv)*2
+numpy.einsum('iajb,iajb', dovov, eris.ovov)*2
+numpy.einsum('jbai,jbia', dovvo, eris.ovov)*2
+numpy.einsum('ijab,ijab', doovv, eris.oovv)*2
+numpy.einsum('ij,ij', doo, fock0[:nocc,:nocc])*2
+numpy.einsum('ai,ia', dvo, fock0[:nocc,nocc:])*2
+numpy.einsum('ia,ai', dov, fock0[nocc:,:nocc])*2
+numpy.einsum('ab,ab', dvv, fock0[nocc:,nocc:])*2
+fock0[:nocc].trace()*2
-numpy.einsum('kkpq->pq', eri0[:nocc,:nocc,:nocc,:nocc]).trace()*2
+numpy.einsum('pkkq->pq', eri0[:nocc,:nocc,:nocc,:nocc]).trace())
self.assertAlmostEqual(e2, -794721.197459942, 8)
self.assertAlmostEqual(numpy.einsum('pqrs,pqrs', dm2, eri0)*.5 +
numpy.einsum('pq,qp', dm1, h1), e2, 9)
self.assertAlmostEqual(abs(dm2-dm2.transpose(1,0,3,2)).max(), 0, 9)
self.assertAlmostEqual(abs(dm2-dm2.transpose(2,3,0,1)).max(), 0, 9)
d1 = numpy.einsum('kkpq->qp', dm2) / 9
self.assertAlmostEqual(abs(d1-dm1).max(), 0, 9)
