def test_phi1(self): rf = r_f(6) r = np.linspace(0, 6, 999).reshape(-1, 3) for l in range(5): so = SphericalOrbital(l, rf) for m in range(-l, l + 1): o = AtomicOrbital(l=l, m=m, spherical=rf) assert np.allclose(so.psi(r, m), o.psi(r))
def test_psi1(self): rf = r_f(6) orb0 = SphericalOrbital(0, rf) orb1 = SphericalOrbital(1, rf) r = np.linspace(0, 6, 333 * 3).reshape(-1, 3) p0 = orb0.psi(r) p1 = orb1.psi(r) assert not np.allclose(p0, p1) orb0 = SphericalOrbital(1, rf) assert orb0.equal(orb1, radial=True, psi=True) for m in range(orb0.l, orb0.l + 1): p0 = orb0.psi(r, -1) p1 = orb1.psi(r, -1) assert np.allclose(p0, p1) p0 = orb0.psi(r, -1) p1 = orb1.psi(r, 1) assert not np.allclose(p0, p1)