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))