def load_thermal_state(mol_list, path: str):
"""
Load thermal propagated state from disk. Return None if the file is not found.
Args:
mol_list (:class:`MolList`): system information
path (str): the path to load thermal state from. Should be an `npz` file.
Returns: Loaded MpDm
"""
try:
logger.info(f"Try load from {path}")
mpdm = MpDm.load(mol_list, path)
logger.info(f"Init mpdm loaded: {mpdm}")
except FileNotFoundError:
logger.info(f"No file found in {path}")
mpdm = None
return mpdm
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 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)
