def ao2mo(self, mo_coeff=None):
nmoa, nmob = self.get_nmo()
nao = self.mo_coeff[0].shape[0]
nmo_pair = nmoa * (nmoa+1) // 2
nao_pair = nao * (nao+1) // 2
mem_incore = (max(nao_pair**2, nmoa**4) + nmo_pair**2) * 8/1e6
mem_now = lib.current_memory()[0]
if (self._scf._eri is not None and
(mem_incore+mem_now < self.max_memory) or self.mol.incore_anyway):
return uccsd._make_eris_incore(self, mo_coeff)
elif getattr(self._scf, 'with_df', None):
raise NotImplementedError
else:
return uccsd._make_eris_outcore(self, mo_coeff)
def ao2mo(self, mo_coeff=None):
nmoa, nmob = self.get_nmo()
nao = self.mo_coeff[0].shape[0]
nmo_pair = nmoa * (nmoa+1) // 2
nao_pair = nao * (nao+1) // 2
mem_incore = (max(nao_pair**2, nmoa**4) + nmo_pair**2) * 8/1e6
mem_now = lib.current_memory()[0]
if (self._scf._eri is not None and
(mem_incore+mem_now < self.max_memory) or self.mol.incore_anyway):
return uccsd._make_eris_incore(self, mo_coeff)
elif getattr(self._scf, 'with_df', None):
raise NotImplementedError
else:
return uccsd._make_eris_outcore(self, mo_coeff)
def ao2mo(self, mo_coeff=None):
from pyscf.pbc import tools
ao2mofn = mp.mp2._gen_ao2mofn(self._scf)
# _scf.exxdiv affects eris.fock. HF exchange correction should be
# excluded from the Fock matrix.
with lib.temporary_env(self._scf, exxdiv=None):
eris = uccsd._make_eris_incore(self, mo_coeff, ao2mofn=ao2mofn)
if mo_coeff is self._scf.mo_coeff:
idxa, idxb = self.get_frozen_mask()
mo_e_a, mo_e_b = self._scf.mo_energy
eris.mo_energy = (mo_e_a[idxa], mo_e_b[idxb])
else:
nocca, noccb = eris.nocc
madelung = tools.madelung(self._scf.cell, self._scf.kpt)
eris.mo_energy = (_adjust_occ(eris.mo_energy[0], nocca, -madelung),
_adjust_occ(eris.mo_energy[1], noccb, -madelung))
return eris
def ao2mo(self, mo_coeff=None):
from pyscf.pbc import tools
ao2mofn = mp.mp2._gen_ao2mofn(self._scf)
# _scf.exxdiv affects eris.fock. HF exchange correction should be
# excluded from the Fock matrix.
with lib.temporary_env(self._scf, exxdiv=None):
eris = uccsd._make_eris_incore(self, mo_coeff, ao2mofn=ao2mofn)
#if mo_coeff is self._scf.mo_coeff:
# idxa, idxb = self.get_frozen_mask()
# mo_e_a, mo_e_b = self._scf.mo_energy
# eris.mo_energy = (mo_e_a[idxa], mo_e_b[idxb])
#else:
nocca, noccb = eris.nocc
madelung = tools.madelung(self._scf.cell, self._scf.kpt)
eris.mo_energy = (_adjust_occ(eris.mo_energy[0], nocca, -madelung),
_adjust_occ(eris.mo_energy[1], noccb, -madelung))
return eris
def ao2mo(self, mo_coeff=None):
ao2mofn = mp.mp2._gen_ao2mofn(self._scf)
return uccsd._make_eris_incore(self, mo_coeff, ao2mofn=ao2mofn)
