MQDT

Class Methods

__init__()
get_ionization_threshold(core_ket[, unit])
get_mqdt_models(outer_channel)	Return a list of MQDT models for the outer_channel.

Class Attributes and Properties

is_default	Whether this MQDT is the default MQDT for the species.
reference_core_ket	The core ket to use as reference for the ionization energy.
reference_ionization_energy_au	Reference ionization energy in atomic units (Hartree).
tag	The tag for these MQDT parameters.
species	The short name of the atomic species.
ionization_threshold_dict	Dictionary containing the ionization thresholds for the different core states.
model_classes	List of the MQDT FModel models available for this species.

class rydstate.species.MQDT

Base class for all MQDT classes.

Parameters:

• args (object)

• kwargs (object)

Return type:

CachedT

species: ClassVar[str]

The short name of the atomic species.

tag: ClassVar[str | None] = None

The tag for these MQDT parameters.

is_default: ClassVar[bool] = False

Whether this MQDT is the default MQDT for the species.

ionization_threshold_dict: ClassVar[dict[CoreKet, tuple[float, str]]]

Dictionary containing the ionization thresholds for the different core states. The thresholds are given in the form of a tuple (ionization_threshold, unit).

reference_core_ket: ClassVar[CoreKet | None] = None

The core ket to use as reference for the ionization energy. If None, the reference ionization energy is defined as the smallest ionization energy in the ionization_threshold_dict.

model_classes: ClassVar[list[type[FModel]]]

List of the MQDT FModel models available for this species.

models: list[FModel]

get_ionization_threshold(core_ket, unit='hartree')

Overloads:

• self, core_ket (CoreKet), unit (None) → PintFloat

• self, core_ket (CoreKet), unit (str) → float

Parameters:

• core_ket (CoreKet)

• unit (str | None)

Return type:

PlainQuantity[float] | float

Return the ionization energy of the channel given by the core_ket in the desired unit.

Parameters:

• core_ket (CoreKet) – The core ket for which to return the ionization energy.

• unit (str | None) – Desired unit for the ionization energy. Default is atomic units “hartree”.

Returns:

Ionization energy in the desired unit.

Return type:

PlainQuantity[float] | float

property reference_ionization_energy_au: float

Reference ionization energy in atomic units (Hartree).

If no reference_core_ket is defined, we define the reference ionization energy as the smallest ionization energy in the ionization_threshold_dict.

get_mqdt_models(outer_channel)

Return a list of MQDT models for the outer_channel.

Return type:

list[FModel]

Parameters:

outer_channel (AngularKetFJ[Any])