def test_anti_symmetric_properties():
l_half = 10
u = np.random.random((l_half, l_half, l_half, l_half))
# Make u symmetric
u = u + u.transpose(1, 0, 3, 2)
u = BasisSet.anti_symmetrize_u(BasisSet.add_spin_two_body(u, np=np))
np.testing.assert_allclose(u, -u.transpose(0, 1, 3, 2), atol=1e-10)
np.testing.assert_allclose(u, -u.transpose(1, 0, 2, 3), atol=1e-10)
np.testing.assert_allclose(u, u.transpose(1, 0, 3, 2), atol=1e-10)
def test_spin_two_body():
l_half = 10
u = np.random.random((l_half, l_half, l_half, l_half))
l = l_half * 2
u_spin = np.zeros((l, l, l, l))
for p in range(l):
for q in range(l):
for r in range(l):
for s in range(l):
u_spin[p, q, r, s] = (spin_delta(p, r) * spin_delta(q, s) *
u[p // 2, q // 2, r // 2, s // 2])
np.testing.assert_allclose(u_spin,
BasisSet.add_spin_two_body(u, np=np),
atol=1e-10)
def test_anti_symmetrize_u():
l_half = 10
u = np.random.random((l_half, l_half, l_half, l_half))
# Make u symmetric
u = u + u.transpose(1, 0, 3, 2)
l = l_half * 2
u_spin = np.zeros((l, l, l, l))
for p in range(l):
for q in range(l):
for r in range(l):
for s in range(l):
u_spin[p, q, r, s] = (spin_delta(p, r) * spin_delta(q, s) *
u[p // 2, q // 2, r // 2, s // 2])
u_spin[p, q, r,
s] -= (spin_delta(p, s) * spin_delta(q, r) *
u[p // 2, q // 2, s // 2, r // 2])
np.testing.assert_allclose(
u_spin,
BasisSet.anti_symmetrize_u(BasisSet.add_spin_two_body(u, np=np)),
atol=1e-10,
)
def test_antisymmetric_two_body_elements(u):
l = len(u)
_u = BasisSet.anti_symmetrize_u(
BasisSet.add_spin_two_body(get_coulomb_elements(l // 2), np=np))
np.testing.assert_allclose(u, _u, atol=1e-6, rtol=1e-6)