def init_cv_mpo(self):
cv_mpo = Mpo.finiteT_cv(self.model,
1,
self.m_max,
self.spectratype,
percent=1.0)
return cv_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