Exemplo n.º 1
0
 def load_Lpq(self, kpti_kptj=numpy.zeros((2,3))):
     with h5py.File(self._cderi, 'r') as f:
         if self.approx_sr_level == 0:
             return _load3c(self._cderi, 'Lpq', kpti_kptj)
         else:
             kpti, kptj = kpti_kptj
             if is_zero(kpti-kptj):
                 return pyscf.df.addons.load(self._cderi, 'Lpq/0')
             else:
                 # See _fake_Lpq_kpts
                 return pyscf.df.addons.load(self._cderi, 'Lpq/1')
Exemplo n.º 2
0
 def load_j3c(self, kpti_kptj=numpy.zeros((2,3))):
     return _load3c(self._cderi, 'j3c', kpti_kptj)