acore.py 文件源码

def get_wigner_seitz_radii(self, calc_for='mol1'):
        """ Calculate Wigner-Seitz radii from nuclear charges """

        if calc_for == 'mol1':

            chg = self.chg_mol1

        else:

            chg = self.chg_mol2

        # Wigner-Seitz Radius in A
        w_s_r = (((3.0 * chg) /
                  (4.0 * np.pi * np.take(pse_mass_dens, chg - 1) * NA)) ** (1.0 / 3.0) * 0.01) / 1.0E-10

        # Return result(s)
        return w_s_r