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)