def init_mps(self):
# first try to load
if self._defined_output_path:
mpdm = load_thermal_state(self.model, self._thermal_dump_path)
else:
mpdm = None
# then try to calculate
if mpdm is None:
i_mpdm = MpDm.max_entangled_ex(self.model)
i_mpdm.compress_config = self.compress_config
if self.job_name is None:
job_name = None
else:
job_name = self.job_name + "_thermal_prop"
tp = ThermalProp(i_mpdm, self.h_mpo, evolve_config=self.ievolve_config, dump_dir=self.dump_dir, job_name=job_name)
# only propagate half beta
tp.evolve(None, self.insteps, self.temperature.to_beta() / 2j)
mpdm = tp.latest_mps
if self._defined_output_path:
mpdm.dump(self._thermal_dump_path)
mpdm.compress_config = self.compress_config
e = mpdm.expectation(self.h_mpo)
self.h_mpo = Mpo(self.model, offset=Quantity(e))
mpdm.evolve_config = self.evolve_config
logger.debug("Applying current operator")
ket_mpdm = self.j_oper.contract(mpdm).canonical_normalize()
bra_mpdm = mpdm.copy()
if self.j_oper2 is None:
return BraKetPair(bra_mpdm, ket_mpdm, self.j_oper)
else:
logger.debug("Applying the second current operator")
ket_mpdm2 = self.j_oper2.contract(mpdm).canonical_normalize()
return BraKetPair(bra_mpdm, ket_mpdm, self.j_oper), BraKetPair(bra_mpdm, ket_mpdm2, self.j_oper2)
def test_thermal_prop(adaptive, evolve_method):
model = parameter.holstein_model
init_mps = MpDm.max_entangled_ex(model)
mpo = Mpo(model)
beta = Quantity(298, "K").to_beta()
evolve_time = beta / 2j
evolve_config = EvolveConfig(evolve_method,
adaptive=adaptive,
guess_dt=0.1 / 1j)
if adaptive:
nsteps = 1
else:
nsteps = 100
if evolve_method == EvolveMethod.tdvp_mu_vmf:
nsteps = 20
evolve_config.ivp_rtol = 1e-3
evolve_config.ivp_atol = 1e-6
evolve_config.reg_epsilon = 1e-8
init_mps.compress_config.bond_dim_max_value = 12
dbeta = evolve_time / nsteps
tp = ThermalProp(init_mps, mpo, evolve_config=evolve_config)
tp.evolve(evolve_dt=dbeta, nsteps=nsteps)
# MPO, HAM, Etot, A_el = mps.construct_hybrid_Ham(mpo, debug=True)
# exact A_el: 0.20896541050347484, 0.35240029674394463, 0.4386342927525734
# exact internal energy: 0.0853388060014744
etot_std = 0.0853388 + parameter.holstein_model.gs_zpe
occ_std = [0.20896541050347484, 0.35240029674394463, 0.4386342927525734]
rtol = 5e-3
assert np.allclose(tp.e_occupations_array[-1], occ_std, rtol=rtol)
assert np.allclose(tp.energies[-1], etot_std, rtol=rtol)
def test_thermal_equilibrium(periodic):
if periodic:
# define properties
# periodic case
prop_mpos = ops.e_ph_static_correlation(mol_list, periodic=True)
prop_strs = list(prop_mpos.keys())
prop_strs.append("e_rdm")
prop = Property(prop_strs, prop_mpos)
else:
# non-periodic case (though actually periodic)
prop_mpos = {}
for imol in range(nmols):
prop_mpo = ops.e_ph_static_correlation(mol_list, imol=imol)
prop_mpos.update(prop_mpo)
prop_strs = list(prop_mpos.keys())
prop_strs.append("e_rdm")
prop = Property(prop_strs, prop_mpos)
beta = Quantity(1500., "K").to_beta()
logger.info(f"beta:{beta}")
nsteps = 1
dbeta = beta / nsteps / 2j
evolve_config = EvolveConfig(method=EvolveMethod.prop_and_compress, adaptive=True,
adaptive_rtol=1e-4, guess_dt=0.1/1j)
init_mpdm = MpDm.max_entangled_ex(mol_list)
#init_mpdm.compress_config.bond_dim_max_value=10
init_mpdm.compress_config.threshold = 1e-4
td = ThermalProp(init_mpdm, mpo, evolve_config=evolve_config,
dump_dir=dump_dir, job_name=job_name, properties=prop)
td.evolve(dbeta, nsteps=nsteps)
if periodic:
def combine(local_prop):
res = []
for dis in range(nmols):
res.append(local_prop.prop_res["S_"+str(dis)+"_0"][-1])
return res
else:
def combine(local_prop):
e_ph_static_corr = []
for dis in range(nmols):
res = 0.
for i in range(nmols):
res = res + np.array(local_prop.prop_res["S_"+str(i)+"_"+str((i+dis)%nmols)+"_0"][-1])
e_ph_static_corr.append(res)
return e_ph_static_corr
assert np.allclose(td.properties.prop_res["e_rdm"][-1], thermal_std["e_rdm"])
assert np.allclose(combine(td.properties), thermal_std["e_ph_static_corr"])
# directly calculate properties
mpdm = td.latest_mps
prop.calc_properties(mpdm, None)
assert np.allclose(prop.prop_res["e_rdm"][-1], prop.prop_res["e_rdm"][-2])
def test_ft_init_state():
ph = Phonon.simple_phonon(Quantity(1), Quantity(1), 10)
mol_list = MolList([Mol(Quantity(0), [ph])], Quantity(0), scheme=3)
temperature = Quantity(0.1)
mpo = Mpo(mol_list)
init_mpdm = MpDm.max_entangled_ex(mol_list)
tp = ThermalProp(init_mpdm, mpo, space="EX", exact=True)
tp.evolve(nsteps=20, evolve_time=temperature.to_beta() / 2j)
ct = ChargeTransport(mol_list, temperature=temperature)
tp_mpdm = MpDmFull.from_mpdm(tp.latest_mps)
ct_mpdm = MpDmFull.from_mpdm(ct.latest_mps)
assert tp_mpdm.angle(ct_mpdm) == pytest.approx(1)
def init_mps_emi(self):
dipole_mpo = Mpo.onsite(self.mol_list, "a", dipole=True)
i_mpo = MpDm.max_entangled_ex(self.mol_list)
# only propagate half beta
tp = ThermalProp(i_mpo, self.h_mpo)
tp.evolve(None, self.insteps, self.temperature.to_beta() / 2j)
ket_mpo = tp.latest_mps
ket_mpo.evolve_config = self.evolve_config
# e^{\-beta H/2} \Psi
dipole_mpo_dagger = dipole_mpo.conj_trans()
dipole_mpo_dagger.build_empty_qn()
a_ket_mpo = ket_mpo.apply(dipole_mpo_dagger, canonicalise=True)
a_ket_mpo.canonical_normalize()
a_bra_mpo = a_ket_mpo.copy()
return BraKetPairEmiFiniteT(a_bra_mpo, a_ket_mpo)
def init_mps(self):
beta = self.temperature.to_beta()
self.h_mpo = Mpo(self.mol_list)
if self.spectratype == "abs":
dipole_mpo = Mpo.onsite(self.mol_list, r"a^\dagger", dipole=True)
i_mpo = MpDm.max_entangled_gs(self.mol_list)
tp = ThermalProp(i_mpo, self.h_mpo, exact=True, space='GS')
tp.evolve(None, 1, beta / 2j)
ket_mpo = tp.latest_mps
else:
impo = MpDm.max_entangled_ex(self.mol_list)
dipole_mpo = Mpo.onsite(self.mol_list, "a", dipole=True)
if self.job_name is None:
job_name = None
else:
job_name = self.job_name + "_thermal_prop"
impo.compress_config = self.compress_config
tp = ThermalProp(impo,
self.h_mpo,
evolve_config=self.evolve_config,
dump_dir=self.dump_dir,
job_name=job_name)
self._defined_output_path = tp._defined_output_path
if tp._defined_output_path:
try:
logger.info(
f"load density matrix from {self._thermal_dump_path}")
ket_mpo = MpDm.load(self.mol_list, self._thermal_dump_path)
logger.info(f"density matrix loaded: {ket_mpo}")
except FileNotFoundError:
logger.debug(f"no file found in {self._thermal_dump_path}")
tp.evolve(None, self.insteps, beta / 2j)
ket_mpo = tp.latest_mps
ket_mpo.dump(self._thermal_dump_path)
self.a_ket_mpo = dipole_mpo.apply(ket_mpo, canonicalise=True)
self.cv_mpo = Mpo.finiteT_cv(self.mol_list,
1,
self.m_max,
self.spectratype,
percent=1.0)
self.cv_mps = self.cv_mpo
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 init_b_mpo(self):
# get the right hand site vector b, Ax=b
# b = -eta * dipole * \psi_0
# only support Holstien model 0/1 exciton manifold
beta = self.temperature.to_beta()
if self.spectratype == "abs":
dipole_mpo = Mpo.onsite(self.model, r"a^\dagger", dipole=True)
i_mpo = MpDm.max_entangled_gs(self.model)
tp = ThermalProp(i_mpo, self.h_mpo, exact=True, space='GS')
tp.evolve(None, 1, beta / 2j)
ket_mpo = tp.latest_mps
elif self.spectratype == "emi":
dipole_mpo = Mpo.onsite(self.model, "a", dipole=True)
if self._defined_output_path:
ket_mpo = \
load_thermal_state(self.model, self._thermal_dump_path)
else:
ket_mpo = None
if ket_mpo is None:
impo = MpDm.max_entangled_ex(self.model)
impo.compress_config = self.compress_config
if self.job_name is None:
job_name = None
else:
job_name = self.job_name + "_thermal_prop"
tp = ThermalProp(impo,
self.h_mpo,
evolve_config=self.evolve_config,
dump_dir=self.dump_dir,
job_name=job_name)
tp.evolve(None, self.insteps, beta / 2j)
ket_mpo = tp.latest_mps
if self._defined_output_path:
ket_mpo.dump(self._thermal_dump_path)
else:
assert False
ket_mpo = dipole_mpo.apply(ket_mpo.scale(-self.eta))
return ket_mpo, None
def init_mps(self):
# first try to load
if self._defined_output_path:
try:
logger.info(f"Try load from {self._thermal_dump_path}")
mpdm = MpDm.load(self.mol_list, self._thermal_dump_path)
logger.info(f"Init mpdm loaded: {mpdm}")
mpdm.compress_config = self.compress_config
except FileNotFoundError:
logger.debug(f"No file found in {self._thermal_dump_path}")
mpdm = None
else:
mpdm = None
# then try to calculate
if mpdm is None:
i_mpdm = MpDm.max_entangled_ex(self.mol_list)
i_mpdm.compress_config = self.compress_config
if self.job_name is None:
job_name = None
else:
job_name = self.job_name + "_thermal_prop"
tp = ThermalProp(i_mpdm,
self.h_mpo,
evolve_config=self.ievolve_config,
dump_dir=self.dump_dir,
job_name=job_name)
# only propagate half beta
tp.evolve(None, self.insteps, self.temperature.to_beta() / 2j)
mpdm = tp.latest_mps
if self._defined_output_path:
mpdm.dump(self._thermal_dump_path)
self.impdm = mpdm
e = mpdm.expectation(self.h_mpo)
self.h_mpo = Mpo(self.mol_list, offset=Quantity(e))
mpdm.evolve_config = self.evolve_config
ket_mpdm = self.j_oper.contract(mpdm).canonical_normalize()
bra_mpdm = mpdm.copy()
return BraKetPair(bra_mpdm, ket_mpdm, self.j_oper)
def init_mps_emi(self):
dipole_mpo = Mpo.onsite(self.mol_list, "a", dipole=True)
i_mpo = MpDm.max_entangled_ex(self.mol_list)
i_mpo.compress_config = self.icompress_config
if self.job_name is None:
job_name = None
else:
job_name = self.job_name + "_thermal_prop"
# only propagate half beta
tp = ThermalProp(i_mpo,
self.h_mpo,
evolve_config=self.ievolve_config,
dump_dir=self.dump_dir,
job_name=job_name)
if tp._defined_output_path:
try:
logger.info(
f"load density matrix from {self._thermal_dump_path}")
ket_mpo = MpDm.load(self.mol_list, self._thermal_dump_path)
logger.info(f"density matrix loaded:{ket_mpo}")
except FileNotFoundError:
logger.debug(f"no file found in {self._thermal_dump_path}")
tp.evolve(None, self.insteps, self.temperature.to_beta() / 2j)
ket_mpo = tp.latest_mps
ket_mpo.dump(self._thermal_dump_path)
else:
tp.evolve(None, self.insteps, self.temperature.to_beta() / 2j)
ket_mpo = tp.latest_mps
ket_mpo.evolve_config = self.evolve_config
# e^{\-beta H/2} \Psi
dipole_mpo_dagger = dipole_mpo.conj_trans()
dipole_mpo_dagger.build_empty_qn()
a_ket_mpo = ket_mpo.apply(dipole_mpo_dagger, canonicalise=True)
a_ket_mpo.canonical_normalize()
a_bra_mpo = a_ket_mpo.copy()
return BraKetPairEmiFiniteT(a_bra_mpo, a_ket_mpo)
