def _common_init_(self, mycc, mo_coeff=None):
if mo_coeff is None:
mo_coeff = mycc.mo_coeff
mo_idx = ccsd.get_frozen_mask(mycc)
if getattr(mo_coeff, 'orbspin', None) is not None:
self.orbspin = mo_coeff.orbspin[mo_idx]
mo_coeff = lib.tag_array(mo_coeff[:,mo_idx], orbspin=self.orbspin)
self.mo_coeff = mo_coeff
else:
orbspin = scf.ghf.guess_orbspin(mo_coeff)
self.mo_coeff = mo_coeff = mo_coeff[:,mo_idx]
if not np.any(orbspin == -1):
self.orbspin = orbspin[mo_idx]
self.mo_coeff = lib.tag_array(mo_coeff, orbspin=self.orbspin)
# Note: Recomputed fock matrix since SCF may not be fully converged.
dm = mycc._scf.make_rdm1(mycc.mo_coeff, mycc.mo_occ)
fockao = mycc._scf.get_fock(dm=dm)
self.fock = reduce(np.dot, (mo_coeff.conj().T, fockao, mo_coeff))
self.nocc = mycc.nocc
mo_e = self.mo_energy = self.fock.diagonal().real
gap = abs(mo_e[:self.nocc,None] - mo_e[None,self.nocc:]).min()
if gap < 1e-5:
logger.warn(mycc, 'H**O-LUMO gap %s too small for GCCSD', gap)
return self
def _common_init_(self, mycc, mo_coeff=None):
if mo_coeff is None:
mo_coeff = mycc.mo_coeff
mo_idx = ccsd.get_frozen_mask(mycc)
if getattr(mo_coeff, 'orbspin', None) is not None:
self.orbspin = mo_coeff.orbspin[mo_idx]
mo_coeff = lib.tag_array(mo_coeff[:,mo_idx], orbspin=self.orbspin)
else:
orbspin = scf.ghf.guess_orbspin(mo_coeff)
mo_coeff = mo_coeff[:,mo_idx]
if not np.any(orbspin == -1):
self.orbspin = orbspin[mo_idx]
mo_coeff = lib.tag_array(mo_coeff, orbspin=self.orbspin)
self.mo_coeff = mo_coeff
# Note: Recomputed fock matrix since SCF may not be fully converged.
dm = mycc._scf.make_rdm1(mycc.mo_coeff, mycc.mo_occ)
vhf = mycc._scf.get_veff(mycc.mol, dm)
fockao = mycc._scf.get_fock(vhf=vhf, dm=dm)
self.fock = reduce(np.dot, (mo_coeff.conj().T, fockao, mo_coeff))
self.e_hf = mycc._scf.energy_tot(dm=dm, vhf=vhf)
self.nocc = mycc.nocc
self.mol = mycc.mol
mo_e = self.mo_energy = self.fock.diagonal().real
gap = abs(mo_e[:self.nocc,None] - mo_e[None,self.nocc:]).min()
if gap < 1e-5:
logger.warn(mycc, 'H**O-LUMO gap %s too small for GCCSD', gap)
return self
def _common_init_(self, mycc, mo_coeff=None):
if mo_coeff is None:
mo_coeff = mycc.mo_coeff
mo_idx = ccsd.get_frozen_mask(mycc)
self.mo_coeff = mo_coeff[:, mo_idx]
# Note: Recomputed fock matrix since SCF may not be fully converged.
dm = mycc._scf.make_rdm1(mycc.mo_coeff, mycc.mo_occ)
fockao = mycc._scf.get_fock(dm=dm)
self.fock = reduce(np.dot,
(self.mo_coeff.conj().T, fockao, self.mo_coeff))
self.nocc = mycc.nocc
mo_e = self.mo_energy = self.fock.diagonal().real
gap = abs(mo_e[:self.nocc, None] - mo_e[None, self.nocc:]).min()
if gap < 1e-5:
logger.warn(mycc, 'H**O-LUMO gap %s too small', gap)
return self