def test_radial1(self): rf = r_f(6) orb0 = SphericalOrbital(0, rf) orb1 = SphericalOrbital(1, rf) r = np.linspace(0, 6, 400) # Note r > n - 1 should be zero, regardless of the fill-value r0 = orb0.radial(r) r1 = orb1.radial(r) rr = np.stack((r, np.zeros(len(r)), np.zeros(len(r))), axis=1) r2 = orb1.radial(rr, is_radius=False) assert np.allclose(r0, r1) assert np.allclose(r0, r2) r[r >= rf[0].max()] = 0. assert np.allclose(r0, r) assert np.allclose(r1, r)
def test_set_radial_none(self): rf = r_f(6) o = SphericalOrbital(1, rf) o.set_radial() r = np.linspace(0, 6, 400) r0 = o.radial(r) assert np.allclose(r0, 0)
def test_radial1(self): rf = r_f(6) r = np.linspace(0, 6, 100) for l in range(5): so = SphericalOrbital(l, rf) sor = so.radial(r) for m in range(-l, l + 1): o = AtomicOrbital(l=l, m=m, spherical=rf) assert np.allclose(sor, o.radial(r)) o.set_radial(rf[0], rf[1]) assert np.allclose(sor, o.radial(r))