Esempio n. 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')
Esempio n. 2
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 def load_j3c(self, kpti_kptj=numpy.zeros((2,3))):
     return _load3c(self._cderi, 'j3c', kpti_kptj)