Exemple #1
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 def sfx2c1e(self):
     from pyscf.x2c import sfx2c1e
     self._scf = sfx2c1e.sfx2c1e(self._scf).run()
     self.mo_coeff = self._scf.mo_coeff
     self.mo_energy = self._scf.mo_energy
     return self
Exemple #2
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 def sfx2c1e(self):
     from pyscf.x2c import sfx2c1e
     self._scf = sfx2c1e.sfx2c1e(self._scf)
     return self
Exemple #3
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 def sfx2c1e(self):
     from pyscf.x2c import sfx2c1e
     self._scf = sfx2c1e.sfx2c1e(self._scf)
     return self