def make_intermediates(mycc, t1, t2, eris):
saved = ccsd_lambda.make_intermediates(mycc, t1, t2, eris)
nocc, nvir = t1.shape
eris_ovvv = _cp(eris.ovvv)
eris_ovvv = _ccsd.unpack_tril(eris_ovvv.reshape(nocc * nvir, -1))
eris_ovvv = eris_ovvv.reshape(nocc, nvir, nvir, nvir)
mo_e = mycc._scf.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)
eris_ovoo = eris.ovoo
w = (numpy.einsum('iabf,kjcf->ijkabc', eris_ovvv, t2) -
numpy.einsum('iajm,mkbc->ijkabc', eris_ovoo, t2)) / d3
v = numpy.einsum('iajb,kc->ijkabc', eris.ovov, t1) / d3 * .5
w = ccsd_t.p6_(w)
v = ccsd_t.p6_(v)
rwv = ccsd_t.r6_(w * 2 + v)
jov = numpy.einsum('jbkc,ijkabc->ia', eris.ovov, ccsd_t.r6_(w))
joovv = numpy.einsum('iabf,ijkabc->kjcf', eris_ovvv, rwv)
joovv -= numpy.einsum('iajm,ijkabc->mkbc', eris.ovoo, rwv)
joovv = joovv + joovv.transpose(1, 0, 3, 2)
saved.jov = jov
saved.joovv = joovv
return saved
def gamma2_intermediates(mycc, t1, t2, l1, l2, eris=None, max_memory=2000):
dovov, dvvvv, doooo, doovv, dovvo, dvvov, dovvv, dooov = \
ccsd_rdm.gamma2_intermediates(mycc, t1, t2, l1, l2)
if eris is None: eris = ccsd._ERIS(mycc)
nocc, nvir = t1.shape
eris_ovvv = _cp(eris.ovvv)
eris_ovvv = _ccsd.unpack_tril(eris_ovvv.reshape(nocc*nvir,-1))
eris_ovvv = eris_ovvv.reshape(nocc,nvir,nvir,nvir)
mo_e = mycc._scf.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)
eris_ovoo = eris.ovoo
w =(numpy.einsum('iabf,kjcf->ijkabc', eris_ovvv, t2)
- numpy.einsum('iajm,mkbc->ijkabc', eris_ovoo, t2)) / d3
v = numpy.einsum('iajb,kc->ijkabc', eris.ovov, t1) / d3 * .5
w = ccsd_t.p6_(w)
v = ccsd_t.p6_(v)
rw = ccsd_t.r6_(w)
rwv = ccsd_t.r6_(w*2+v)
dovov += numpy.einsum('kc,ijkabc->iajb', t1, rw) * .5
dooov -= numpy.einsum('mkbc,ijkabc->jmia', t2, rwv)
# Note "dovvv +=" also changes the value of dvvov
dovvv += numpy.einsum('kjcf,ijkabc->iabf', t2, rwv)
dvvov = dovvv.transpose(2,3,0,1)
return dovov, dvvvv, doooo, doovv, dovvo, dvvov, dovvv, dooov
def gamma1_intermediates(mycc, t1, t2, l1, l2, eris=None, max_memory=2000):
doo, dov, dvo, dvv = ccsd_rdm.gamma1_intermediates(mycc, t1, t2, l1, l2)
if eris is None: eris = ccsd._ERIS(mycc)
nocc, nvir = t1.shape
eris_ovvv = _cp(eris.ovvv)
eris_ovvv = _ccsd.unpack_tril(eris_ovvv.reshape(nocc*nvir,-1))
eris_ovvv = eris_ovvv.reshape(nocc,nvir,nvir,nvir)
mo_e = mycc._scf.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)
eris_ovoo = eris.ovoo
w =(numpy.einsum('iabf,kjcf->ijkabc', eris_ovvv, t2)
- numpy.einsum('iajm,mkbc->ijkabc', eris_ovoo, t2)) / d3
v = numpy.einsum('iajb,kc->ijkabc', eris.ovov, t1) / d3 * .5
w = ccsd_t.p6_(w)
v = ccsd_t.p6_(v)
wv = w+v
rw = ccsd_t.r6_(w)
goo =-numpy.einsum('iklabc,jklabc->ij', wv, rw) * .5
gvv = numpy.einsum('ijkacd,ijkbcd->ab', wv, rw) * .5
doo += goo
dvv += gvv
return doo, dov, dvo, dvv
def make_intermediates(mycc, t1, t2, eris):
saved = ccsd_lambda.make_intermediates(mycc, t1, t2, eris)
nocc, nvir = t1.shape
eris_ovvv = _cp(eris.ovvv)
eris_ovvv = _ccsd.unpack_tril(eris_ovvv.reshape(nocc*nvir,-1))
eris_ovvv = eris_ovvv.reshape(nocc,nvir,nvir,nvir)
mo_e = mycc._scf.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)
eris_ovoo = eris.ovoo
w =(numpy.einsum('iabf,kjcf->ijkabc', eris_ovvv, t2)
- numpy.einsum('iajm,mkbc->ijkabc', eris_ovoo, t2)) / d3
v = numpy.einsum('iajb,kc->ijkabc', eris.ovov, t1) / d3 * .5
w = ccsd_t.p6_(w)
v = ccsd_t.p6_(v)
rwv = ccsd_t.r6_(w*2+v)
jov = numpy.einsum('jbkc,ijkabc->ia', eris.ovov, ccsd_t.r6_(w))
joovv = numpy.einsum('iabf,ijkabc->kjcf', eris_ovvv, rwv)
joovv-= numpy.einsum('iajm,ijkabc->mkbc', eris.ovoo, rwv)
joovv = joovv + joovv.transpose(1,0,3,2)
saved.jov = jov
saved.joovv = joovv
return saved
e3 = (numpy.einsum('ij,ij->', h1, dm1) +
numpy.einsum('ijkl,ijkl->', eri_mo, dm2) * .5 + mf.mol.energy_nuc())
#print e3ref, e3-(mf.e_tot+ecc)
nocc, nvir = t1.shape
eris_ovvv = _cp(eris.ovvv)
eris_ovvv = lib.unpack_tril(eris_ovvv.reshape(nocc * nvir, -1))
eris_ovvv = eris_ovvv.reshape(nocc, nvir, nvir, nvir)
mo_e = mcc._scf.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)
eris_ovoo = eris.ovoo
w = (numpy.einsum('iabf,kjcf->ijkabc', eris_ovvv, t2) -
numpy.einsum('iajm,mkbc->ijkabc', eris_ovoo, t2)) / d3
v = numpy.einsum('iajb,kc->ijkabc', eris.ovov, t1) / d3 * .5
w = ccsd_t.p6_(w)
v = ccsd_t.p6_(v)
rw = ccsd_t.r6_(w)
rwv = ccsd_t.r6_(w * 2 + v * 0)
dovov = numpy.einsum('kc,ijkabc->iajb', t1, rw)
dooov = -numpy.einsum('mkbc,ijkabc->jmia', t2, rwv)
dovvv = numpy.einsum('kjcf,ijkabc->iabf', t2, rwv)
e3a = numpy.einsum('iajb,iajb', eris.ovov, dovov)
e3a += numpy.einsum('iajm,jmia', eris.ovoo, dooov)
e3a += numpy.einsum('iabf,iabf', eris_ovvv, dovvv)
print(e3a)
w = (numpy.einsum('iabf,kjcf->ijkabc', eris_ovvv, t2) -
numpy.einsum('iajm,mkbc->ijkabc', eris_ovoo, t2))
v = numpy.einsum('iajb,kc->ijkabc', eris.ovov, t1)
wvd = ccsd_t.p6_(w + .5 * v) / d3
e3 =(numpy.einsum('ij,ij->', h1, dm1)
+ numpy.einsum('ijkl,ijkl->', eri_mo, dm2)*.5 + mf.mol.energy_nuc())
#print e3ref, e3-(mf.e_tot+ecc)
nocc, nvir = t1.shape
eris_ovvv = _cp(eris.ovvv)
eris_ovvv = _ccsd.unpack_tril(eris_ovvv.reshape(nocc*nvir,-1))
eris_ovvv = eris_ovvv.reshape(nocc,nvir,nvir,nvir)
mo_e = mcc._scf.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)
eris_ovoo = eris.ovoo
w =(numpy.einsum('iabf,kjcf->ijkabc', eris_ovvv, t2)
- numpy.einsum('iajm,mkbc->ijkabc', eris_ovoo, t2)) / d3
v = numpy.einsum('iajb,kc->ijkabc', eris.ovov, t1) / d3 * .5
w = ccsd_t.p6_(w)
v = ccsd_t.p6_(v)
rw = ccsd_t.r6_(w)
rwv = ccsd_t.r6_(w*2+v*0)
dovov = numpy.einsum('kc,ijkabc->iajb', t1, rw)
dooov =-numpy.einsum('mkbc,ijkabc->jmia', t2, rwv)
dovvv = numpy.einsum('kjcf,ijkabc->iabf', t2, rwv)
e3a = numpy.einsum('iajb,iajb', eris.ovov, dovov)
e3a+= numpy.einsum('iajm,jmia', eris.ovoo, dooov)
e3a+= numpy.einsum('iabf,iabf', eris_ovvv, dovvv)
print(e3a)
w =(numpy.einsum('iabf,kjcf->ijkabc', eris_ovvv, t2)
- numpy.einsum('iajm,mkbc->ijkabc', eris_ovoo, t2))
v = numpy.einsum('iajb,kc->ijkabc', eris.ovov, t1)
wvd = ccsd_t.p6_(w + .5 * v) / d3
