def test_band_limit_finite_t(
mol_num,
j_constant_value,
elocalex_value,
ph_info,
ph_phys_dim,
evolve_dt,
nsteps,
scheme,
):
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"),
scheme=scheme,
)
ct1 = ChargeTransport(mol_list, stop_at_edge=False)
ct1.evolve(evolve_dt, nsteps)
ct2 = ChargeTransport(mol_list, temperature=low_t, stop_at_edge=False)
ct2.evolve(evolve_dt, nsteps)
assert ct1.is_similar(ct2)
def test_evolve(mol_num, j_constant_value, elocalex_value, ph_info,
ph_phys_dim, evolve_dt, nsteps):
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"),
scheme=3,
)
ct1 = ChargeTransport(mol_list, stop_at_edge=False)
half_nsteps = nsteps // 2
ct1.evolve(evolve_dt, half_nsteps)
ct1.evolve(evolve_dt, nsteps - half_nsteps)
ct2 = ChargeTransport(mol_list, stop_at_edge=False)
ct2.evolve(evolve_dt, nsteps)
assert ct1.is_similar(ct2)
assert_iterable_equal(ct1.get_dump_dict(), ct2.get_dump_dict())
# test dump
ct2.dump_dir = "."
ct2.job_name = "test"
ct2.dump_dict()
os.remove("test.npz")
def test_similar(mol_num, j_constant_value, elocalex_value, ph_info,
ph_phys_dim, evolve_dt, nsteps):
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"),
scheme=3)
ct1 = ChargeTransport(mol_list)
ct1.evolve(evolve_dt, nsteps)
ct2 = ChargeTransport(mol_list)
ct2.evolve(evolve_dt + 1e-5, nsteps)
assert ct1.is_similar(ct2)
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_compress_add(mol_num, j_constant_value, elocalex_value, ph_info,
ph_phys_dim, evolve_dt, nsteps):
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"),
scheme=3)
ct1 = ChargeTransport(mol_list, temperature=Quantity(298, "K"))
ct1.reduced_density_matrices = None
ct1.evolve(evolve_dt, nsteps)
ct2 = ChargeTransport(mol_list, temperature=Quantity(298, "K"))
ct2.reduced_density_matrices = None
ct2.latest_mps.compress_add = True
ct2.evolve(evolve_dt, nsteps)
assert ct1.is_similar(ct2, rtol=1e-2)
