def test_adaptive_zero_t(method):
np.random.seed(0)
evolve_config = EvolveConfig(method=method, guess_dt=0.1, adaptive=True)
ct = ChargeTransport(band_limit_mol_list,
evolve_config=evolve_config,
stop_at_edge=True)
ct.evolve(evolve_dt=5.)
assert_band_limit(ct, 1e-2)
def test_bandlimit_zero_t(method, evolve_dt, nsteps, rtol, scheme):
np.random.seed(0)
evolve_config = EvolveConfig(method)
ct = ChargeTransport(band_limit_mol_list.switch_scheme(scheme),
evolve_config=evolve_config)
ct.stop_at_edge = True
ct.evolve(evolve_dt, nsteps)
assert_band_limit(ct, rtol)
def test_gaussian_bond_dim():
compress_config = CompressConfig(
criteria=CompressCriteria.fixed,
bonddim_distri=BondDimDistri.center_gauss,
max_bonddim=10,
)
evolve_config = EvolveConfig(guess_dt=0.1, adaptive=True)
ct = ChargeTransport(
band_limit_mol_list,
compress_config=compress_config,
evolve_config=evolve_config,
)
ct.stop_at_edge = True
ct.evolve(evolve_dt=2.)
assert_band_limit(ct, 1e-2)
def test_32backend(switch_to_32backend):
evolve_config = EvolveConfig(evolve_dt=4, adaptive=True)
ct = ChargeTransport(band_limit_mol_list, evolve_config=evolve_config)
ct.stop_at_edge = True
ct.evolve()
assert_band_limit(ct, 1e-2)