vaspwfc.py 文件源码

def setWFPrec(self):
        '''
        Set wavefunction coefficients precision:
            TAG = 45200: single precision complex, np.complex64, or complex(qs)
            TAG = 45210: double precision complex, np.complex128, or complex(q)
        '''
        if self._rtag == 45200:
            return np.complex64
        elif self._rtag == 45210:
            return np.complex128
        elif self._rtag == 53300:
            raise ValueError("VASP5 WAVECAR format, not implemented yet")
        elif self._rtag == 53310:
            raise ValueError("VASP5 WAVECAR format with double precision "
                            +"coefficients, not implemented yet")
        else:
            raise ValueError("Invalid TAG values: {}".format(self._rtag))