scf.py 文件源码

def computeDipole(self):
        """Routine to compute the SCF electronic dipole moment"""
        self.el_energy = np.einsum('pq,qp',self.Core+self.F,self.P)
        for i in range(3):
            self.mu[i] = -2*np.trace(np.dot(self.P,self.M[i])) + sum([atom.charge*(atom.origin[i]-self.center_of_charge[i]) for atom in self.atoms])  
        # to debye
        self.mu *= 2.541765