def _contract_vvVV_t2(self, mycc, t2, vvvv_or_direct=False, out=None, verbose=None):
if isinstance(vvvv_or_direct, np.ndarray):
vvvv = vvvv_or_direct
elif vvvv_or_direct:
vvvv = None
else:
vvvv = self.vvVV
return ccsd._contract_vvvv_t2(mycc, self.mol, vvvv, t2, out, verbose)
def _contract_vvVV_t2(self, mycc, t2, vvvv_or_direct=False, out=None, verbose=None):
if isinstance(vvvv_or_direct, np.ndarray):
vvvv = vvvv_or_direct
elif vvvv_or_direct:
vvvv = None
else:
vvvv = self.vvVV
return ccsd._contract_vvvv_t2(mycc, self.mol, vvvv, t2, out, verbose)
def _add_vvvv(mycc, t1, t2, eris, out=None, with_ovvv=False, t2sym=None):
time0 = time.clock(), time.time()
log = logger.Logger(mycc.stdout, mycc.verbose)
if t1 is None:
t2aa, t2ab, t2bb = t2
else:
t2aa, t2ab, t2bb = make_tau(t2, t1, t1)
nocca, nvira = t2aa.shape[1:3]
noccb, nvirb = t2bb.shape[1:3]
if mycc.direct:
assert (t2sym is None)
if with_ovvv:
raise NotImplementedError
if getattr(eris, 'mo_coeff', None) is not None:
mo_a, mo_b = eris.mo_coeff
else:
moidxa, moidxb = mycc.get_frozen_mask()
mo_a = mycc.mo_coeff[0][:, moidxa]
mo_b = mycc.mo_coeff[1][:, moidxb]
nao = mo_a.shape[0]
otrila = np.tril_indices(nocca, -1)
otrilb = np.tril_indices(noccb, -1)
if nocca > 1:
tauaa = lib.einsum('xab,pa->xpb', t2aa[otrila], mo_a[:, nocca:])
tauaa = lib.einsum('xab,pb->xap', tauaa, mo_a[:, nocca:])
else:
tauaa = np.zeros((0, nao, nao))
if noccb > 1:
taubb = lib.einsum('xab,pa->xpb', t2bb[otrilb], mo_b[:, noccb:])
taubb = lib.einsum('xab,pb->xap', taubb, mo_b[:, noccb:])
else:
taubb = np.zeros((0, nao, nao))
tauab = lib.einsum('ijab,pa->ijpb', t2ab, mo_a[:, nocca:])
tauab = lib.einsum('ijab,pb->ijap', tauab, mo_b[:, noccb:])
tau = np.vstack((tauaa, taubb, tauab.reshape(nocca * noccb, nao, nao)))
tauaa = taubb = tauab = None
time0 = log.timer_debug1('vvvv-tau', *time0)
buf = ccsd._contract_vvvv_t2(mycc, mycc.mol, None, tau, out, log)
mo = np.asarray(np.hstack((mo_a[:, nocca:], mo_b[:, noccb:])),
order='F')
u2aa = np.zeros_like(t2aa)
if nocca > 1:
u2tril = buf[:otrila[0].size]
u2tril = _ao2mo.nr_e2(u2tril.reshape(-1, nao**2), mo.conj(),
(0, nvira, 0, nvira), 's1', 's1')
u2tril = u2tril.reshape(otrila[0].size, nvira, nvira)
u2aa[otrila[1], otrila[0]] = u2tril.transpose(0, 2, 1)
u2aa[otrila] = u2tril
u2bb = np.zeros_like(t2bb)
if noccb > 1:
u2tril = buf[otrila[0].size:otrila[0].size + otrilb[0].size]
u2tril = _ao2mo.nr_e2(u2tril.reshape(-1, nao**2), mo.conj(),
(nvira, nvira + nvirb, nvira, nvira + nvirb),
's1', 's1')
u2tril = u2tril.reshape(otrilb[0].size, nvirb, nvirb)
u2bb[otrilb[1], otrilb[0]] = u2tril.transpose(0, 2, 1)
u2bb[otrilb] = u2tril
u2ab = _ao2mo.nr_e2(
buf[-nocca * noccb:].reshape(nocca * noccb, nao**2), mo,
(0, nvira, nvira, nvira + nvirb), 's1', 's1')
u2ab = u2ab.reshape(t2ab.shape)
else:
assert (not with_ovvv)
if t2sym is None:
tmp = eris._contract_vvvv_t2(mycc, t2aa[np.tril_indices(nocca)],
mycc.direct, None)
u2aa = ccsd._unpack_t2_tril(tmp, nocca, nvira, None, 'jiba')
tmp = eris._contract_VVVV_t2(mycc, t2bb[np.tril_indices(noccb)],
mycc.direct, None)
u2bb = ccsd._unpack_t2_tril(tmp, noccb, nvirb, None, 'jiba')
u2ab = eris._contract_vvVV_t2(mycc, t2ab, mycc.direct, None)
else:
u2aa = eris._contract_vvvv_t2(mycc, t2aa, mycc.direct, None)
u2bb = eris._contract_VVVV_t2(mycc, t2bb, mycc.direct, None)
u2ab = eris._contract_vvVV_t2(mycc, t2ab, mycc.direct, None)
return u2aa, u2ab, u2bb
def _add_vvvv(mycc, t1, t2, eris, out=None, with_ovvv=False, t2sym=None):
time0 = time.clock(), time.time()
log = logger.Logger(mycc.stdout, mycc.verbose)
if t1 is None:
t2aa, t2ab, t2bb = t2
else:
t2aa, t2ab, t2bb = make_tau(t2, t1, t1)
nocca, nvira = t2aa.shape[1:3]
noccb, nvirb = t2bb.shape[1:3]
if mycc.direct:
assert(t2sym is None)
if with_ovvv:
raise NotImplementedError
if getattr(eris, 'mo_coeff', None) is not None:
mo_a, mo_b = eris.mo_coeff
else:
moidxa, moidxb = mycc.get_frozen_mask()
mo_a = mycc.mo_coeff[0][:,moidxa]
mo_b = mycc.mo_coeff[1][:,moidxb]
nao = mo_a.shape[0]
otrila = np.tril_indices(nocca,-1)
otrilb = np.tril_indices(noccb,-1)
if nocca > 1:
tauaa = lib.einsum('xab,pa->xpb', t2aa[otrila], mo_a[:,nocca:])
tauaa = lib.einsum('xab,pb->xap', tauaa, mo_a[:,nocca:])
else:
tauaa = np.zeros((0,nao,nao))
if noccb > 1:
taubb = lib.einsum('xab,pa->xpb', t2bb[otrilb], mo_b[:,noccb:])
taubb = lib.einsum('xab,pb->xap', taubb, mo_b[:,noccb:])
else:
taubb = np.zeros((0,nao,nao))
tauab = lib.einsum('ijab,pa->ijpb', t2ab, mo_a[:,nocca:])
tauab = lib.einsum('ijab,pb->ijap', tauab, mo_b[:,noccb:])
tau = np.vstack((tauaa, taubb, tauab.reshape(nocca*noccb,nao,nao)))
tauaa = taubb = tauab = None
time0 = log.timer_debug1('vvvv-tau', *time0)
buf = ccsd._contract_vvvv_t2(mycc, mycc.mol, None, tau, out, log)
mo = np.asarray(np.hstack((mo_a[:,nocca:], mo_b[:,noccb:])), order='F')
u2aa = np.zeros_like(t2aa)
if nocca > 1:
u2tril = buf[:otrila[0].size]
u2tril = _ao2mo.nr_e2(u2tril.reshape(-1,nao**2), mo.conj(),
(0,nvira,0,nvira), 's1', 's1')
u2tril = u2tril.reshape(otrila[0].size,nvira,nvira)
u2aa[otrila[1],otrila[0]] = u2tril.transpose(0,2,1)
u2aa[otrila] = u2tril
u2bb = np.zeros_like(t2bb)
if noccb > 1:
u2tril = buf[otrila[0].size:otrila[0].size+otrilb[0].size]
u2tril = _ao2mo.nr_e2(u2tril.reshape(-1,nao**2), mo.conj(),
(nvira,nvira+nvirb,nvira,nvira+nvirb), 's1', 's1')
u2tril = u2tril.reshape(otrilb[0].size,nvirb,nvirb)
u2bb[otrilb[1],otrilb[0]] = u2tril.transpose(0,2,1)
u2bb[otrilb] = u2tril
u2ab = _ao2mo.nr_e2(buf[-nocca*noccb:].reshape(nocca*noccb,nao**2), mo,
(0,nvira,nvira,nvira+nvirb), 's1', 's1')
u2ab = u2ab.reshape(t2ab.shape)
else:
assert(not with_ovvv)
if t2sym is None:
tmp = eris._contract_vvvv_t2(mycc, t2aa[np.tril_indices(nocca)],
mycc.direct, None)
u2aa = ccsd._unpack_t2_tril(tmp, nocca, nvira, None, 'jiba')
tmp = eris._contract_VVVV_t2(mycc, t2bb[np.tril_indices(noccb)],
mycc.direct, None)
u2bb = ccsd._unpack_t2_tril(tmp, noccb, nvirb, None, 'jiba')
u2ab = eris._contract_vvVV_t2(mycc, t2ab, mycc.direct, None)
else:
u2aa = eris._contract_vvvv_t2(mycc, t2aa, mycc.direct, None)
u2bb = eris._contract_VVVV_t2(mycc, t2bb, mycc.direct, None)
u2ab = eris._contract_vvVV_t2(mycc, t2ab, mycc.direct, None)
return u2aa,u2ab,u2bb
