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https://github.com/vale981/hopsflow
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upgrade interaction energy to two baths
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1 changed files with 93 additions and 99 deletions
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@ -36,6 +36,7 @@ class SystemParams:
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"W",
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"W",
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"bcf_scale",
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"bcf_scale",
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"nonlinear",
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"nonlinear",
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"coupling_interaction_prefactors",
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"coupling_flow_prefactors",
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"coupling_flow_prefactors",
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"dim",
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"dim",
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]
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]
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@ -56,9 +57,14 @@ class SystemParams:
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self.G = [g * scale for g, scale in zip(G, bcf_scale)] if bcf_scale else G
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self.G = [g * scale for g, scale in zip(G, bcf_scale)] if bcf_scale else G
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self.W = W
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self.W = W
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self.coupling_flow_prefactors = [
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self.coupling_interaction_prefactors = [
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W * (-np.sqrt(G) if fock_hops else 1j * G) for G, W in zip(self.G, self.W)
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(np.sqrt(G) if fock_hops else -1j * G) for G in self.G
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]
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]
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self.coupling_flow_prefactors = [
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fac * -W for fac, W in zip(self.coupling_interaction_prefactors, self.W)
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]
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self.nonlinear = nonlinear
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self.nonlinear = nonlinear
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#: the dimensionality of the system
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#: the dimensionality of the system
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@ -236,7 +242,6 @@ def flow_trajectory_coupling(
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energy flow for a single trajectory and for each bath.
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energy flow for a single trajectory and for each bath.
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:param run: a parameter object for the current trajectory, see :any:`HOPSRun`
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:param run: a parameter object for the current trajectory, see :any:`HOPSRun`
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:param therma_run: a parameter object for the current thermal process, see :any:`HOPSRun`
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:param params: a parameter object for the system, see :any:`SystemParams`
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:param params: a parameter object for the system, see :any:`SystemParams`
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:returns: the value of the flow for each time step
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:returns: the value of the flow for each time step
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@ -303,36 +308,59 @@ def flow_trajectory(
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return flow
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return flow
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# def interaction_energy_coupling(run: HOPSRun, params: SystemParams) -> np.ndarray:
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def interaction_energy_coupling(
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# """Calculates the coupling part of the interaction energy
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run: HOPSRun,
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# expectation value for a trajectory.
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params: SystemParams,
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) -> np.ndarray:
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r"""Calculates the coupling part of the interaction energy
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expectation value for a trajectory.
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# :param run: a parameter object, see :any:`HOPSRun`
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:param run: a parameter object for the current trajectory, see :any:`HOPSRun`
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# :param params: a parameter object for the system, see
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:param params: a parameter object for the system, see :any:`SystemParams`
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# :any:`SystemParams`
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# :returns: the value of the coupling interaction energy for each time step
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:returns: the value of the interaction energy for each time step
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# """
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"""
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# ψ_hops = util.mulitply_hierarchy(-1j * params.G * params.bcf_scale, run.ψ_1)
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# here we apply the prefactors to each hierarchy state
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# energy = util.dot_with_hierarchy(run.ψ_coup.conj(), ψ_hops).real * 2
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ψ_hopses = [
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# return run.normalize_maybe(energy)
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util.mulitply_hierarchy(f, ψ_1)
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for f, ψ_1 in zip(params.coupling_interaction_prefactors, run.ψ_1_n)
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]
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flows = np.array(
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[
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2 * util.dot_with_hierarchy(ψ_coup.conj(), ψ_hops).real
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for ψ_coup, ψ_hops in zip(run.ψ_coups, ψ_hopses)
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]
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) # fromiter crashed...
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# optionally normalize
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return run.normalize_maybe(flows)
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# def interaction_energy_therm(run: HOPSRun, therm_run: ThermalRunParams) -> np.ndarray:
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def interaction_energy_therm(run: HOPSRun, therm_run: ThermalRunParams) -> np.ndarray:
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# r"""Calculates the thermal part of the interaction energy.
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r"""Calculates the thermal part of the interaction energy.
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# :param run: a parameter object, see :any:`HOPSRun`
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:param run: a parameter object, see :any:`HOPSRun`
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# :param therm_run: a parameter object, see :any:`ThermalParams`
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:param therm_run: a parameter object, see :any:`ThermalParams`
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# :returns: the value of the thermal interaction for each time step
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:returns: the value of the thermal interaction for each time step
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# """
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"""
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# energy = (
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energies = np.array(
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# run.normalize_maybe((run.ψ_coup.conj() * run.ψ_0).sum(axis=1))
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[
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# * therm_run.ξ_values
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2
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# ).real * 2
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* (
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run.normalize_maybe(np.sum(ψ_coup.conj() * run.ψ_0, axis=1)) * ξ
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if ξ is not None
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else np.zeros(
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ψ_coup.shape[0]
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) # note: this is already scaled by stocproc
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).real
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for ψ_coup, ξ in zip(run.ψ_coups, therm_run.ξ_values)
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]
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)
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# return energy
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return energies
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###############################################################################
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###############################################################################
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@ -400,85 +428,51 @@ def heat_flow_ensemble(
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)
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)
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# def _interaction_energy_ensemble_body(
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def _interaction_energy_ensemble_body(
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# ψs: Union[Tuple[np.ndarray, np.ndarray], Tuple[np.ndarray, np.ndarray, int]],
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ψs: Tuple[np.ndarray, np.ndarray, int],
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# params: SystemParams,
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params: SystemParams,
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# thermal: ThermalParams,
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thermal: Optional[ThermalParams],
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# ) -> np.ndarray:
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) -> np.ndarray:
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# ψ_0, ψ_1 = ψs[0:2]
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ψ_0, ψ_1, seeds = ψs
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# ys = None
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run = HOPSRun(ψ_0, ψ_1, params)
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# if len(ψs) == 3:
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energy = interaction_energy_coupling(run, params)
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# ys = ψs[-1]
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# run = HOPSRun(ψ_0, ψ_1, params)
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if thermal is not None:
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# energy = interaction_energy_coupling(run, params)
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therm_run = ThermalRunParams(thermal, seeds)
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energy += interaction_energy_therm(run, therm_run)
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# if isinstance(ys, int):
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return energy
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# therm_run = ThermalRunParams(thermal, ys)
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# energy += interaction_energy_therm(run, therm_run)
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# return energy
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# def interaction_energy_ensemble(
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def interaction_energy_ensemble(
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# ψ_0s: Iterator[np.ndarray],
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ψ_0s: Iterator[np.ndarray],
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# ψ_1s: Iterator[np.ndarray],
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ψ_1s: Iterator[np.ndarray],
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# params: SystemParams,
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params: SystemParams,
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# N: Optional[int],
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N: Optional[int],
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# therm_args: Optional[Tuple[Iterator[int], ThermalParams]] = None,
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therm_args: Optional[Tuple[Iterator[int], ThermalParams]] = None,
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# **kwargs,
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**kwargs,
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# ) -> util.EnsembleReturn:
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) -> util.EnsembleReturn:
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# """Calculates the heat flow for an ensemble of trajectories.
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"""Calculates the heat flow for an ensemble of trajectories.
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# :param ψ_0s: array of trajectories ``(N, time-steps, dim-state)``
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:param ψ_0s: array of trajectories ``(N, time-steps, dim-state)``
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# :param ψ_0s: array of the first HOPS hierarchy states ``(N, time,
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:param ψ_0s: array of the first HOPS hierarchy states ``(N, time,
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# hierarchy-width * dim-state)``
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hierarchy-width * dim-state)``
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# :param params: a parameter object for the system, see
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:param params: a parameter object for the system, see
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# :any:`SystemParams`
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:any:`SystemParams`
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# :param therm_args: the realization parameters and the parameter
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:param therm_args: the realization parameters and the parameter
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# object, see :any:`ThermalParams`
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object, see :any:`ThermalParams`
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# The ``**kwargs`` are passed to :any:`hopsflow.utility.ensemble_mean`.
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The ``**kwargs`` are passed to :any:`hopsflow.utility.ensemble_mean`.
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# :returns: the value of the flow for each time step
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:returns: the value of the flow for each time step
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# """
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"""
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# return util.ensemble_mean(
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return util.ensemble_mean(
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# iter(zip(ψ_0s, ψ_1s, therm_args[0])) if therm_args else iter(zip(ψ_0s, ψ_1s)),
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iter(zip(ψ_0s, ψ_1s, therm_args[0]))
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# _interaction_energy_ensemble_body,
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if therm_args
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# N,
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else iter(zip(ψ_0s, ψ_1s, itertools.repeat(0))),
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# (params, therm_args[1] if therm_args else None),
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_interaction_energy_ensemble_body,
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# **kwargs,
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N,
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# )
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(params, therm_args[1] if therm_args else None),
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**kwargs,
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)
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# def _shift_expectation_body(
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# ψs: Tuple[np.ndarray, np.ndarray],
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# params: SystemParams,
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# thermal: ThermalParams,
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# ):
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# ψ_0, ys = ψs[0:2]
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# run = ThermalRunParams(thermal, ys)
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# shift_expectation = (
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# util.sandwhich_operator(ψ_0, params.L.conj().T, normalize=False)
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# * run.ξ_values[:, ...]
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# )
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# return np.gradient(shift_expectation.real * 2, thermal.τ, axis=0)
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# def shift_energy_ensemble(
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# ψ_0s: Iterator[np.ndarray],
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# params: SystemParams,
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# N: Optional[int],
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# therm_args: Tuple[Iterator[np.ndarray], ThermalParams],
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# **kwargs,
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# ) -> np.ndarray:
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# return util.ensemble_mean(
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# iter(zip(ψ_0s, therm_args[0])),
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# _shift_expectation_body,
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# N,
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# const_args=(params, therm_args[1]),
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# **kwargs,
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# )
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