rism3d_pressure.py 文件源码

def compute_xvvr(self):
        """ Return xvv(r) matrix """
        r = np.array([i*self.dr for i in range(self.ngrid)])
        k = self.get_k()
        xvvr = [["" for i in range(self.nsites)] for j in range(self.nsites)]
        for i in range(self.nsites):
            for j in range(self.nsites):
                xvvk_ij = self.xvv_data[:,i,j]
                xvvr_ij = pubfft.sinfti(xvvk_ij*k, self.dr, -1)/r
#                n_pots_for_interp = 6
#                r_for_interp = r[1:n_pots_for_interp+1]
#                xvvr_for_interp = xvvr_ij[:n_pots_for_interp]
#                poly_coefs = np.polyfit(r_for_interp, xvvr_for_interp, 3)
#                poly_f = np.poly1d(poly_coefs)
#                xvvr[i][j] = [poly_f(0)]
                xvvr[i][j] = xvvr_ij
        return r, np.swapaxes(xvvr, 0, 2)