示例#1
0
文件： casci.py 项目： wmizukami/pyscf 
 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
示例#2
0
 def sfx2c1e(self):
     from pyscf.x2c import sfx2c1e
     self._scf = sfx2c1e.sfx2c1e(self._scf)
     return self
示例#3
0
文件： casci.py 项目： chrinide/pyscf 
 def sfx2c1e(self):
     from pyscf.x2c import sfx2c1e
     self._scf = sfx2c1e.sfx2c1e(self._scf)
     return self