Exemplo n.º 1
0
    def ccsd(self, t1=None, t2=None, eris=None, mbpt2=False):
        '''Ground-state unrestricted (U)CCSD.

        Kwargs:
            mbpt2 : bool
                Use one-shot MBPT2 approximation to CCSD.
        '''
        if mbpt2:
            from pyscf.mp import gmp2
            pt = gmp2.GMP2(self._scf, self.frozen, self.mo_coeff, self.mo_occ)
            self.e_corr, self.t2 = pt.kernel(eris=eris)
            nocc, nvir = self.t2.shape[1:3]
            self.t1 = np.zeros((nocc,nvir))
            return self.e_corr, self.t1, self.t2

        # Initialize orbspin so that we can attach it to t1, t2
        if getattr(self.mo_coeff, 'orbspin', None) is None:
            orbspin = scf.ghf.guess_orbspin(self.mo_coeff)
            if not np.any(orbspin == -1):
                self.mo_coeff = lib.tag_array(self.mo_coeff, orbspin=orbspin)

        e_corr, self.t1, self.t2 = ccsd.CCSD.ccsd(self, t1, t2, eris)
        if getattr(eris, 'orbspin', None) is not None:
            self.t1 = lib.tag_array(self.t1, orbspin=eris.orbspin)
            self.t2 = lib.tag_array(self.t2, orbspin=eris.orbspin)
        return e_corr, self.t1, self.t2
Exemplo n.º 2
0
def GMP2(mf, frozen=0, mo_coeff=None, mo_occ=None):
    __doc__ = gmp2.GMP2.__doc__
    from pyscf.soscf import newton_ah

    if isinstance(mf, newton_ah._CIAH_SOSCF) or not isinstance(mf, scf.ghf.GHF):
        mf = mf.to_ghf()

    if getattr(mf, 'with_df', None):
        raise NotImplementedError('DF-GMP2')
    else:
        return gmp2.GMP2(mf, frozen, mo_coeff, mo_occ)
Exemplo n.º 3
0
def GMP2(mf, frozen=None, mo_coeff=None, mo_occ=None):
    from pyscf.soscf import newton_ah

    if isinstance(mf,
                  newton_ah._CIAH_SOSCF) or not isinstance(mf, scf.ghf.GHF):
        mf = mf.to_ghf()

    if getattr(mf, 'with_df', None):
        return dfgmp2.DFGMP2(mf, frozen, mo_coeff, mo_occ)
    else:
        return gmp2.GMP2(mf, frozen, mo_coeff, mo_occ)
Exemplo n.º 4
0
def GMP2(mf, frozen=0, mo_coeff=None, mo_occ=None):
    __doc__ = gmp2.GMP2.__doc__
    from pyscf.soscf import newton_ah

    if isinstance(mf,
                  newton_ah._CIAH_SOSCF) or not isinstance(mf, scf.ghf.GHF):
        mf = scf.addons.convert_to_ghf(mf)

    if hasattr(mf, 'with_df') and mf.with_df:
        raise NotImplementedError('DF-GMP2')
    else:
        return gmp2.GMP2(mf, frozen, mo_coeff, mo_occ)