def test_tdho_caching():
l = 12
pre_cache = os.listdir()
os.environ["QS_CACHE_TDHO"] = "1"
u = get_coulomb_elements(l)
post_cache = os.listdir()
assert len(set(post_cache) - set(pre_cache)) == 1
u_2 = get_coulomb_elements(l)
np.testing.assert_allclose(u, u_2)
filename = (set(post_cache) - set(pre_cache)).pop()
os.remove(filename)
assert len(set(os.listdir()) - set(pre_cache)) == 0
def test_two_body_symmetry():
l = 12
u = get_coulomb_elements(l)
for p in range(l):
for q in range(l):
for r in range(l):
for s in range(l):
assert abs(u[p, q, r, s] - u[q, p, s, r]) < 1e-8
def setup_basis(self):
self._h = self.omega * get_one_body_elements(self.l)
self._u = np.sqrt(self.omega) * get_coulomb_elements(
self.l, verbose=self.verbose)
self._s = np.eye(self.l)
self.setup_spf()
self.construct_position_integrals()
if self.np is not np:
self.change_module(self.np)
def setup_system(
self,
add_spin=True,
anti_symmetrize=True,
verbose=True,
cast_to_complex=True,
):
self._h = self.omega * get_one_body_elements(self.l // 2)
self._u = np.sqrt(self.omega) * get_coulomb_elements(self.l // 2,
verbose=verbose)
self._s = np.eye(self.l // 2)
self.setup_spf()
self.construct_dipole_moment()
if cast_to_complex:
self.cast_to_complex()
if self.np is not np:
self.change_module()
if add_spin:
self.change_to_spin_orbital_basis(anti_symmetrize=anti_symmetrize)
def test_antisymmetric_two_body_elements(u):
l = len(u)
_u = anti_symmetrize_u(
add_spin_two_body(get_coulomb_elements(l // 2), np=np))
np.testing.assert_allclose(u, _u, atol=1e-6, rtol=1e-6)
def test_two_body_elements(orbital_integrals):
l = len(orbital_integrals)
oi = get_coulomb_elements(l)
np.testing.assert_allclose(orbital_integrals, oi, atol=1e-6, rtol=1e-6)
