rism3d_pressure.py 文件源码

def compute_zr(self):
        """ Return z(r) matrix """
        r = np.array([i*self.dr for i in range(self.ngrid)])
        k, zk = self.compute_zk()
        print 'computed zk',zk.shape
        zr = [["" for i in range(self.nsites)] for j in range(self.nsites)]
        for i in range(self.nsites):
            for j in range(self.nsites):
                zk_ij = zk[1:,i,j]
                zr_ij = pubfft.sinfti(zk_ij*k[1:], self.dr, -1)/r[1:]
                #zr_ij = np.abs(fftpack.fft(zk_ij))
                n_pots_for_interp = 6
                r_for_interp = r[1:n_pots_for_interp+1]
                zr_for_interp = zr_ij[:n_pots_for_interp]
                poly_coefs = np.polyfit(r_for_interp, zr_for_interp, 3)
                poly_f = np.poly1d(poly_coefs)
                zr[i][j] = [poly_f(0)]
                zr[i][j].extend(zr_ij)
        return r, np.swapaxes(zr, 0, 2)