def test_scheme4_finite_t(mol_num, j_constant_value, elocalex_value, ph_info,
ph_phys_dim, evolve_dt, nsteps):
temperature = Quantity(1, "a.u.")
ph_list = [
Phonon.simple_phonon(Quantity(omega, "cm^{-1}"),
Quantity(displacement, "a.u."), ph_phys_dim)
for omega, displacement in ph_info
]
mol_list = MolList([Mol(Quantity(elocalex_value, "a.u."), ph_list)] *
mol_num, Quantity(j_constant_value, "eV"))
ct1 = ChargeTransport(mol_list.switch_scheme(3),
temperature=temperature,
stop_at_edge=False)
ct1.evolve(evolve_dt, nsteps)
ct2 = ChargeTransport(mol_list.switch_scheme(4),
temperature=temperature,
stop_at_edge=False)
ct2.evolve(evolve_dt, nsteps)
assert ct1.is_similar(ct2, rtol=1e-2)
def test_reduced_density_matrix(
mol_num,
j_constant_value,
elocalex_value,
ph_info,
ph_phys_dim,
evolve_dt,
nsteps,
temperature,
):
ph_list = [
Phonon.simple_phonon(Quantity(omega, "cm^{-1}"),
Quantity(displacement, "a.u."), ph_phys_dim)
for omega, displacement in ph_info
]
mol_list3 = MolList(
[Mol(Quantity(elocalex_value, "a.u."), ph_list)] * mol_num,
Quantity(j_constant_value, "eV"),
scheme=3,
)
ct3 = ChargeTransport(mol_list3,
temperature=Quantity(temperature, "K"),
stop_at_edge=False,
rdm=True)
ct3.evolve(evolve_dt, nsteps)
mol_list4 = mol_list3.switch_scheme(4)
ct4 = ChargeTransport(mol_list4,
temperature=Quantity(temperature, "K"),
stop_at_edge=False,
rdm=True)
ct4.evolve(evolve_dt, nsteps)
for rdm3, rdm4, e in zip(ct3.reduced_density_matrices,
ct4.reduced_density_matrices,
ct3.e_occupations_array):
assert np.allclose(rdm3, rdm4, atol=1e-3)
assert np.allclose(np.diag(rdm3), e)
