def build_Fme(self, F, L, t1):
terms = []
terms.append(self.get_F(F, 'ov').copy())
terms.append(ndot('nf,mnef->me', t1, self.get_ERI(L, 'oovv')))
Fme = careful_sum(terms, self.precision)
return Fme
def build_Wmnij(self, ERI, t1, t2):
terms = []
terms.append(self.get_ERI(ERI, 'oooo').copy())
terms.append(ndot('je,mnie->mnij', t1, self.get_ERI(ERI, 'ooov')))
terms.append(ndot('ie,mnej->mnij', t1, self.get_ERI(ERI, 'oovo')))
terms.append(
ndot('ijef,mnef->mnij', self.build_tau(t1, t2),
self.get_ERI(ERI, 'oovv')))
Wmnij = careful_sum(terms, self.precision)
return Wmnij
def build_Fmi(self, F, L, t1, t2):
terms = []
terms.append(self.get_F(F, 'oo').copy())
terms.append(ndot('ie,me->mi', t1, self.get_F(F, 'ov'), prefactor=0.5))
terms.append(ndot('ne,mnie->mi', t1, self.get_ERI(L, 'ooov')))
terms.append(
ndot('inef,mnef->mi', self.build_tilde_tau(t1, t2),
self.get_ERI(L, 'oovv')))
Fmi = careful_sum(terms, self.precision)
return Fmi
def r_T2(self, F, ERI, L, t1, t2, Fae, Fme, Fmi, Wmnij, Wmbej, Wmbje,
Zmbij):
terms = []
if self.precision == "mixed":
terms.append(0.5 * self.ERI64)
else:
terms.append(0.5 * self.get_ERI(ERI, 'oovv').copy())
terms.append(ndot('ijae,be->ijab', t2, Fae))
tmp = ndot('mb,me->be', t1, Fme)
terms.append(ndot('ijae,be->ijab', t2, tmp, prefactor=-0.5))
terms.append(ndot('imab,mj->ijab', t2, Fmi, prefactor=-1.0))
tmp = ndot('je,me->jm', t1, Fme)
terms.append(ndot('imab,jm->ijab', t2, tmp, prefactor=-0.5))
tmp = self.build_tau(t1, t2)
terms.append(ndot('mnab,mnij->ijab', tmp, Wmnij, prefactor=0.5))
terms.append(
ndot('ijef,abef->ijab',
tmp,
self.get_ERI(ERI, 'vvvv'),
prefactor=0.5))
terms.append(ndot('ma,mbij->ijab', t1, Zmbij, prefactor=-1.0))
tmp = t2 - t2.swapaxes(2, 3)
terms.append(ndot('imae,mbej->ijab', tmp, Wmbej))
tmp = Wmbej + Wmbje.swapaxes(2, 3)
terms.append(ndot('imae,mbej->ijab', t2, tmp))
terms.append(ndot('mjae,mbie->ijab', t2, Wmbje))
tmp = ndot('ie,ma->imea', t1, t1)
terms.append(
ndot('imea,mbej->ijab',
tmp,
self.get_ERI(ERI, 'ovvo'),
prefactor=-1.0))
tmp = ndot('ie,mb->imeb', t1, t1)
terms.append(
ndot('imeb,maje->ijab',
tmp,
self.get_ERI(ERI, 'ovov'),
prefactor=-1.0))
terms.append(ndot('ie,abej->ijab', t1, self.get_ERI(ERI, 'vvvo')))
terms.append(
ndot('ma,mbij->ijab',
t1,
self.get_ERI(ERI, 'ovoo'),
prefactor=-1.0))
r_T2 = careful_sum(terms, self.precision)
r_T2 += r_T2.swapaxes(0, 1).swapaxes(2, 3)
return r_T2
def build_Fae(self, F, L, t1, t2):
terms = []
terms.append(self.get_F(F, 'vv').copy())
terms.append(ndot('me,ma->ae', self.get_F(F, 'ov'), t1,
prefactor=-0.5))
terms.append(ndot('mf,mafe->ae', t1, self.get_ERI(L, 'ovvv')))
terms.append(
ndot('mnaf,mnef->ae',
self.build_tilde_tau(t1, t2),
self.get_ERI(L, 'oovv'),
prefactor=-1.0))
Fae = careful_sum(terms, self.precision)
return Fae
def r_T1(self, F, ERI, L, t1, t2, Fae, Fme, Fmi):
terms = []
terms.append(self.get_F(F, 'ov').copy())
terms.append(ndot('ie,ae->ia', t1, Fae))
terms.append(ndot('ma,mi->ia', t1, Fmi, prefactor=-1.0))
t2_spinad = 2.0 * t2 - t2.swapaxes(2, 3)
terms.append(ndot('imae,me->ia', t2_spinad, Fme))
terms.append(ndot('nf,nafi->ia', t1, self.get_ERI(L, 'ovvo')))
terms.append(
ndot('mief,maef->ia', t2_spinad, self.get_ERI(ERI, 'ovvv')))
terms.append(
ndot('mnae,nmei->ia', t2, self.get_ERI(L, 'oovo'), prefactor=-1.0))
r_T1 = careful_sum(terms, self.precision)
return r_T1
def build_Wmbje(self, ERI, t1, t2):
terms = []
terms.append(-1.0 * (self.get_ERI(ERI, 'ovov').copy()))
terms.append(
ndot('jf,mbfe->mbje',
t1,
self.get_ERI(ERI, 'ovvv'),
prefactor=-1.0))
terms.append(ndot('nb,mnje->mbje', t1, self.get_ERI(ERI, 'ooov')))
tmp = (0.5 * t2)
tmp += np.einsum('jf,nb->jnfb', t1, t1)
terms.append(ndot('jnfb,mnfe->mbje', tmp, self.get_ERI(ERI, 'oovv')))
Wmbje = careful_sum(terms, self.precision)
return Wmbje
def build_Wmbej(self, ERI, L, t1, t2):
terms = []
terms.append(self.get_ERI(ERI, 'ovvo').copy())
terms.append(ndot('jf,mbef->mbej', t1, self.get_ERI(ERI, 'ovvv')))
terms.append(
ndot('nb,mnej->mbej',
t1,
self.get_ERI(ERI, 'oovo'),
prefactor=-1.0))
tmp = (0.5 * t2)
tmp += np.einsum('jf,nb->jnfb', t1, t1)
terms.append(
ndot('jnfb,mnef->mbej',
tmp,
self.get_ERI(ERI, 'oovv'),
prefactor=-1.0))
terms.append(
ndot('njfb,mnef->mbej', t2, self.get_ERI(L, 'oovv'),
prefactor=0.5))
Wmbej = careful_sum(terms, self.precision)
return Wmbej