def test_ZeroTcorr_TDVP(method, evolve_dt, use_rk, rtol):
# procedure = [[50, 0], [50, 0], [50, 0]]
procedure = [[20, 0], [20, 0], [20, 0]]
optimize_config = OptimizeConfig(procedure=procedure)
mol_list = parameter.mol_list
evolve_config = EvolveConfig(method, evolve_dt=evolve_dt, adaptive=False)
evolve_config.tdvp_ps_rk4 = use_rk
zero_t_corr = SpectraTwoWayPropZeroT(
mol_list,
"abs",
optimize_config,
evolve_config=evolve_config,
offset=Quantity(2.28614053, "ev"),
)
zero_t_corr.info_interval = 30
nsteps = 200
# nsteps = 1200
zero_t_corr.evolve(evolve_dt, nsteps)
with open(
os.path.join(
cur_dir,
"zero_t_%s.npy" % str(evolve_config.method).split(".")[1]),
"rb",
) as f:
ZeroTabs_std = np.load(f)
assert np.allclose(zero_t_corr.autocorr[:nsteps],
ZeroTabs_std[:nsteps],
rtol=rtol)
def test_thermal_prop(mol_list, etot_std, occ_std, nsteps, evolve_method,
use_rk, rtol):
init_mps = MpDm.max_entangled_ex(mol_list)
mpo = Mpo(mol_list)
beta = Quantity(298, "K").to_beta()
evolve_time = beta / 2j
if nsteps is None:
evolve_config = EvolveConfig(evolve_method,
adaptive=True,
evolve_dt=beta / 100j)
else:
evolve_config = EvolveConfig(evolve_method)
if evolve_method is EvolveMethod.tdvp_ps:
evolve_config.tdvp_ps_rk4 = use_rk
tp = ThermalProp(init_mps, mpo, evolve_config=evolve_config)
tp.evolve(nsteps=nsteps, evolve_time=evolve_time)
mps = tp.latest_mps
MPO, HAM, Etot, A_el = mps.construct_hybrid_Ham(mpo, debug=True)
assert np.allclose(Etot, etot_std, rtol=rtol)
assert np.allclose(A_el, occ_std, rtol=rtol)
def test_finite_t_spectra_emi_TDVP(method, nsteps, evolve_dt, use_rk, rtol,
interval):
mol_list = parameter.mol_list
temperature = Quantity(298, "K")
offset = Quantity(2.28614053, "ev")
evolve_config = EvolveConfig(method)
evolve_config.tdvp_ps_rk4 = use_rk
finite_t_corr = SpectraFiniteT(mol_list,
"emi",
temperature,
50,
offset,
evolve_config=evolve_config)
finite_t_corr.evolve(evolve_dt, nsteps)
with open(
os.path.join(
cur_dir,
"finite_t_%s.npy" % str(evolve_config.method).split(".")[1]),
"rb",
) as fin:
std = np.load(fin)
assert np.allclose(finite_t_corr.autocorr[:nsteps],
std[:interval * nsteps:interval],
rtol=rtol)