AggregateSpectroscopy

Class comprising the aggregate methods for support of spectroscopic simulations

Class Details

class quantarhei.builders.aggregate_spectroscopy.AggregateSpectroscopy(molecules: list | None = None, name: str = '')

Bases: AggregateBase

Class comprising the aggregate methods for support of spectroscopic simulations

liouville_pathways_3(ptype: str | tuple | list = 'R3g', dtol: float = 0.01, ptol: float = 0.001, lab: object = None, verbose: int = 0) → list

Generator of Liouville pathways

liouville_pathways_3T(ptype: str | tuple | list = 'R3g', eUt: Any = None, ham: Any = None, t2: float = 0.0, dtol: float = 1e-12, ptol: float = 0.001, etol: float = 1e-06, verbose: int = 0, lab: Any = None) → list

Generator of Liouville pathways with energy transfer

Parameters:

• ptype (tuple, list, str) – List of strings or a string representing one or more Liouville pathway types that are to be calculated

• eUt (EvolutionSuperOperator) – Evolution superoperator representing the energy transfer in the system

• t2 (float) – Waiting time at which the spectrum is calculated

• dtol (float) – Minimum acceptable strength of the transition from ground to excited state, relative to the maximum dipole strength available in the system

• ptol (float) – Minimum acceptable population of the ground state (e.g. states not thermally populated are excluded)

• lab (LaboratorySetup) – Object representing laboratory setup - number of pulses, polarization etc.

Returns:

lst (list) – List of LiouvillePathway objects

liouville_pathways_1(eUt: object = None, ham: object = None, dtol: float = 0.01, ptol: float = 0.001, etol: float = 1e-06, verbose: int = 0, lab: object = None) → list

Generator of the first order Liouville pathways

Generator of the pathways for an absorption spectrum calculation.

Parameters:

eUt (EvolutionSuperOperator) – Evolution superoperator representing the evolution of optical coherence in the system

dtolfloat

Minimum acceptable strength of the transition from ground to excited state, relative to the maximum dipole strength available in the system

ptolfloat

Minimum acceptable population of the ground state (e.g. states not thermally populated are excluded)

labLaboratorySetup

Object representing laboratory setup - number of pulses, polarization etc.

Returns:

lst (list) – List of LiouvillePathway objects

quantarhei.builders.aggregate_spectroscopy.generate_R1g(self: Any, lst: list, eUt2: ndarray, pop_tol: float, dip_tol: float, evf_tol: float, verbose: int = 0) → None

quantarhei.builders.aggregate_spectroscopy.generate_R1gE(self: Any, lst: list, eUt2: ndarray, pop_tol: float, dip_tol: float, evf_tol: float, verbose: int = 0) → None

quantarhei.builders.aggregate_spectroscopy.generate_R2g(self: Any, lst: list, eUt2: ndarray, pop_tol: float, dip_tol: float, evf_tol: float, verbose: int = 0) → None

quantarhei.builders.aggregate_spectroscopy.generate_R2gE(self: Any, lst: list, eUt2: ndarray, pop_tol: float, dip_tol: float, evf_tol: float, verbose: int = 0) → None

quantarhei.builders.aggregate_spectroscopy.generate_R3g(self: Any, lst: list, eUt2: ndarray, pop_tol: float, dip_tol: float, verbose: int = 0) → None

quantarhei.builders.aggregate_spectroscopy.generate_R4g(self: Any, lst: list, eUt2: ndarray, pop_tol: float, dip_tol: float, verbose: int = 0) → None

quantarhei.builders.aggregate_spectroscopy.generate_R1f(self: Any, lst: list, eUt2: ndarray, pop_tol: float, dip_tol: float, evf_tol: float, verbose: int = 0) → None

quantarhei.builders.aggregate_spectroscopy.generate_R2f(self: Any, lst: list, eUt2: ndarray, pop_tol: float, dip_tol: float, evf_tol: float, verbose: int = 0) → None

quantarhei.builders.aggregate_spectroscopy.generate_R1fE(self: Any, lst: list, eUt2: ndarray, pop_tol: float, dip_tol: float, evf_tol: float, verbose: int = 0) → None

quantarhei.builders.aggregate_spectroscopy.generate_R2fE(self: Any, lst: list, eUt2: ndarray, pop_tol: float, dip_tol: float, evf_tol: float, verbose: int = 0) → None

quantarhei.builders.aggregate_spectroscopy.generate_1orderP_sec(self: Any, lst: list, pop_tol: float, dip_tol: float, verbose: int = 0) → None