def test_basic1(self):
orb = Orbital(1.)
str(orb)
orb = Orbital(1., tag='none')
str(orb)
orb = Orbital(1., 1., tag='none')
str(orb)
assert orb == orb.copy()
assert orb != 1.
def test_pickle1(self):
import pickle as p
o0 = Orbital(1.)
o1 = Orbital(1., tag='none')
p0 = p.dumps(o0)
p1 = p.dumps(o1)
l0 = p.loads(p0)
l1 = p.loads(p1)
assert o0 == l0
assert o1 == l1
assert o0 != l1
assert o1 != l0
def test_scale1(self):
o = Orbital(1.)
assert o.scale(2).R == 2.
o = Orbital(-1)
assert o.scale(2).R == -1.
def test_psi1(self):
# Orbital does not have radial part
with pytest.raises(NotImplementedError):
Orbital(1.).psi(np.arange(10))
def test_init1(self):
assert Orbital(1.) == Orbital(1.)
assert Orbital(1., tag='none') != Orbital(1.)
assert Orbital(1., 1.) != Orbital(1.)
assert Orbital(1., 1.) != Orbital(1., 1., tag='none')
def test_same1(self):
rf = r_f(6)
o0 = SphericalOrbital(0, rf)
o1 = Orbital(5.0)
assert o0.equal(o1)
assert not o0.equal(Orbital(3.))
def test_psi1(self):
Orbital(1.).psi(np.arange(10))
def test_radial1(self):
Orbital(1.).radial(np.arange(10))