def _make_shared_1e(self):
cput0 = (time.clock(), time.time())
log = logger.Logger(self.stdout, self.verbose)
t1, t2, eris = self.t1, self.t2, self.eris
self.Loo = imd.Loo(t1, t2, eris)
self.Lvv = imd.Lvv(t1, t2, eris)
self.Fov = imd.cc_Fov(t1, t2, eris)
log.timer('EOM-CCSD shared one-electron intermediates', *cput0)
def update_amps(cc, t1, t2, eris):
# Ref: Hirata et al., J. Chem. Phys. 120, 2581 (2004) Eqs.(35)-(36)
time0 = time.clock(), time.time()
log = logger.Logger(cc.stdout, cc.verbose)
nocc, nvir = t1.shape
fock = eris.fock
fov = fock[:nocc, nocc:]
foo = fock[:nocc, :nocc]
fvv = fock[nocc:, nocc:]
mo_e = eris.fock.diagonal()
eia = mo_e[:nocc, None] - mo_e[None, nocc:]
eijab = lib.direct_sum('ia,jb->ijab', eia, eia)
Foo = imd.cc_Foo(t1, t2, eris)
Fvv = imd.cc_Fvv(t1, t2, eris)
Fov = imd.cc_Fov(t1, t2, eris)
# Move energy terms to the other side
Foo -= np.diag(np.diag(foo))
Fvv -= np.diag(np.diag(fvv))
# T1 equation
t1new = np.array(fov).conj()
t1new += -2 * einsum('kc,ka,ic->ia', fov, t1, t1)
t1new += einsum('ac,ic->ia', Fvv, t1)
t1new += -einsum('ki,ka->ia', Foo, t1)
t1new += 2 * einsum('kc,kica->ia', Fov, t2)
t1new += -einsum('kc,ikca->ia', Fov, t2)
t1new += einsum('kc,ic,ka->ia', Fov, t1, t1)
t1new += 2 * einsum('akic,kc->ia', eris.voov, t1)
t1new += -einsum('kaic,kc->ia', eris.ovov, t1)
t1new += 2 * einsum('akcd,ikcd->ia', eris.vovv, t2)
t1new += -einsum('akdc,ikcd->ia', eris.vovv, t2)
t1new += 2 * einsum('akcd,ic,kd->ia', eris.vovv, t1, t1)
t1new += -einsum('akdc,ic,kd->ia', eris.vovv, t1, t1)
t1new += -2 * einsum('klic,klac->ia', eris.ooov, t2)
t1new += einsum('lkic,klac->ia', eris.ooov, t2)
t1new += -2 * einsum('klic,ka,lc->ia', eris.ooov, t1, t1)
t1new += einsum('lkic,ka,lc->ia', eris.ooov, t1, t1)
# T2 equation
t2new = np.array(eris.oovv).conj()
if cc.cc2:
Woooo2 = np.array(eris.oooo)
Woooo2 += einsum('klic,jc->klij', eris.ooov, t1)
Woooo2 += einsum('lkjc,ic->klij', eris.ooov, t1)
Woooo2 += einsum('klcd,ic,jd->klij', eris.oovv, t1, t1)
t2new += einsum('klij,ka,lb->ijab', Woooo2, t1, t1)
# avoid transpose inside loop
ovvv = np.array(eris.vovv).transpose(1, 0, 3, 2)
for a in range(nvir):
Wvvvv2_a = eris.vvvv[a].copy()
Wvvvv2_a += -einsum('kcd,kb->bcd', eris.vovv[a], t1)
Wvvvv2_a += -np.einsum('k,kbcd->bcd', t1[:, a], ovvv)
t2new[:, :, a, :] += einsum('bcd,ic,jd->ijb', Wvvvv2_a, t1, t1)
Lvv2 = fvv - einsum('kc,ka->ac', fov, t1)
Lvv2 -= np.diag(np.diag(fvv))
tmp = einsum('ac,ijcb->ijab', Lvv2, t2)
t2new += (tmp + tmp.transpose(1, 0, 3, 2))
Loo2 = foo + einsum('kc,ic->ki', fov, t1)
Loo2 -= np.diag(np.diag(foo))
tmp = einsum('ki,kjab->ijab', Loo2, t2)
t2new -= (tmp + tmp.transpose(1, 0, 3, 2))
else:
Loo = imd.Loo(t1, t2, eris)
Lvv = imd.Lvv(t1, t2, eris)
Loo -= np.diag(np.diag(foo))
Lvv -= np.diag(np.diag(fvv))
Woooo = imd.cc_Woooo(t1, t2, eris)
Wvoov = imd.cc_Wvoov(t1, t2, eris)
Wvovo = imd.cc_Wvovo(t1, t2, eris)
Wvvvv = imd.cc_Wvvvv(t1, t2, eris)
t2new += einsum('klij,klab->ijab', Woooo, t2)
t2new += einsum('klij,ka,lb->ijab', Woooo, t1, t1)
for a in range(nvir):
Wvvvv_a = np.array(Wvvvv[a]).copy()
t2new[:, :, a, :] += einsum('bcd,ijcd->ijb', Wvvvv_a, t2)
t2new[:, :, a, :] += einsum('bcd,ic,jd->ijb', Wvvvv_a, t1, t1)
tmp = einsum('ac,ijcb->ijab', Lvv, t2)
t2new += (tmp + tmp.transpose(1, 0, 3, 2))
tmp = einsum('ki,kjab->ijab', Loo, t2)
t2new -= (tmp + tmp.transpose(1, 0, 3, 2))
tmp = 2 * einsum('akic,kjcb->ijab', Wvoov, t2) - einsum(
'akci,kjcb->ijab', Wvovo, t2)
t2new += (tmp + tmp.transpose(1, 0, 3, 2))
tmp = einsum('akic,kjbc->ijab', Wvoov, t2)
t2new -= (tmp + tmp.transpose(1, 0, 3, 2))
tmp = einsum('bkci,kjac->ijab', Wvovo, t2)
t2new -= (tmp + tmp.transpose(1, 0, 3, 2))
tmp2 = np.array(eris.vovv).transpose(3,2,1,0).conj() \
- einsum('kbic,ka->abic',eris.ovov,t1)
tmp = einsum('abic,jc->ijab', tmp2, t1)
t2new += (tmp + tmp.transpose(1, 0, 3, 2))
tmp2 = np.array(eris.ooov).transpose(3,2,1,0).conj() \
+ einsum('akic,jc->akij',eris.voov,t1)
tmp = einsum('akij,kb->ijab', tmp2, t1)
t2new -= (tmp + tmp.transpose(1, 0, 3, 2))
t1new /= eia
t2new /= eijab
time0 = log.timer_debug1('update t1 t2', *time0)
return t1new, t2new