def test_tddw(get_tddw):
tddw = get_tddw
h_dw = get_double_well_one_body_elements(
tddw.l // 2,
tddw._basis_set.omega,
tddw._basis_set.mass,
tddw._basis_set.barrier_strength,
dtype=np.complex128,
axis=0,
)
epsilon, C_dw = np.linalg.eigh(h_dw)
C = BasisSet.add_spin_one_body(C_dw, np=np)
tddw.change_basis(C[:, : tddw.l])
dip = np.load(os.path.join("tests", "dat", "tddw_dipole_moment.npy"))
np.testing.assert_allclose(
np.abs(dip), np.abs(tddw.dipole_moment), atol=1e-10
)
h = np.load(os.path.join("tests", "dat", "tddw_h.npy"))
np.testing.assert_allclose(h, tddw.h, atol=1e-10)
u = np.load(os.path.join("tests", "dat", "tddw_u.npy"))
np.testing.assert_allclose(np.abs(u), np.abs(tddw.u), atol=1e-10)
spf = np.load(os.path.join("tests", "dat", "tddw_spf.npy"))
np.testing.assert_allclose(np.abs(spf), np.abs(tddw.spf), atol=1e-10)
def test_add_spin_one_body():
l_half = 10
h = np.random.random((l_half, l_half))
l = l_half * 2
h_spin = np.zeros((l, l))
for p in range(l):
for q in range(l):
h_spin[p, q] = spin_delta(p, q) * h[p // 2, q // 2]
np.testing.assert_allclose(h_spin,
BasisSet.add_spin_one_body(h, np=np),
atol=1e-10)
def test_change_of_basis():
# We try to construct a two-dimensional double-well system from a
# two-dimensional harmonic oscillator system by using the change-of-basis
# function with C found from diagonalizing the double-well one-body
# Hamiltonian.
n = 2
l = 12
omega = 1
mass = 1
barrier_strength = 3
radius = 10
num_grid_points = 401
axis = 0
tdho = GeneralOrbitalSystem(
n,
TwoDimensionalHarmonicOscillator(
l, radius, num_grid_points, omega=omega
),
)
h_dw = get_double_well_one_body_elements(
l, omega, mass, barrier_strength, dtype=np.complex128, axis=axis
)
epsilon, C_dw = np.linalg.eigh(h_dw)
C = BasisSet.add_spin_one_body(C_dw, np=np)
tdho.change_basis(C)
tddw = GeneralOrbitalSystem(
n,
TwoDimensionalDoubleWell(
l,
radius,
num_grid_points,
omega=omega,
mass=mass,
barrier_strength=barrier_strength,
axis=axis,
),
)
tddw.change_basis(C)
np.testing.assert_allclose(tdho.u, tddw.u, atol=1e-7)
np.testing.assert_allclose(tdho.spf, tddw.spf, atol=1e-7)
def test_antisymmetric_one_body_elements(h):
l = len(h)
_h = BasisSet.add_spin_one_body(get_one_body_elements(l // 2), np=np)
np.testing.assert_allclose(h, _h, atol=1e-6, rtol=1e-6)
