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)
lams = hr_factors * omegas_au
phonons = [
Phonon.simplest_phonon(Quantity(o), Quantity(l), lam=True)
for o, l in zip(omegas_au, lams)
]
j_matrix_au = j_matrix_cm * cm2au
mlist = []
for j in np.diag(j_matrix_au):
m = Mol(Quantity(j), phonons)
mlist.append(m)
# starts from 1
mol_arangement = np.array([7, 5, 3, 1, 2, 4, 6]) - 1
mol_list = MolList(list(np.array(mlist)[mol_arangement]),
j_matrix_au[mol_arangement][:, mol_arangement])
evolve_dt = 40
evolve_config = EvolveConfig(evolve_dt=evolve_dt)
compress_config = CompressConfig(CompressCriteria.fixed, max_bonddim=16)
ct = ChargeTransport(mol_list,
evolve_config=evolve_config,
compress_config=compress_config)
ct.dump_dir = "./fmo"
ct.job_name = 'hybrid'
ct.stop_at_edge = False
ct.evolve(evolve_dt=evolve_dt, nsteps=10)
new_evolve_config = EvolveConfig(EvolveMethod.tdvp_mctdh_new)
ct.latest_mps.evolve_config = ct.evolve_config = new_evolve_config
ct.evolve(evolve_dt=evolve_dt, nsteps=100000)
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)
