shnitsel.data.state_helpers#
Attributes#
Functions#
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Function to assign default state types to states independent of the format. |
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Function to assign default state names to states. |
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Apply default sharc naming scheme to a dataset and set the state order appropriately. This is more specific than the general naming convention. Enumerates spin numbers on top of common plain enumeration of dublets and triplets. |
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Function to translate default state naming conventions into a general latex-subcscrip/-superscript label. |
Module Contents#
- higher_order_state_pattern_re#
- triplet_state_pattern_re#
- doublet_state_pattern_re#
- singlet_state_pattern_re#
- default_state_type_assigner(dataset)#
Function to assign default state types to states independent of the format.
- Parameters:
dataset (xr.Dataset) – The dataset to assign the states to
- Returns:
The dataset after the assignment
- Return type:
xr.Dataset
- default_state_name_assigner(dataset)#
Function to assign default state names to states.
State names for Singlets are (S0, S1, S2, S3, S4…) higher-order multiplicities start with index 1 (no suffix for momentum in default naming due to lack of information). Prefixes for singlets, doublets and triplets are S, D, T. Higher-order states are not considered.
- Parameters:
dataset (xr.Dataset) – The dataset to assign the states to
- Returns:
The dataset after the assignment
- Return type:
xr.Dataset
- set_sharc_state_type_and_name_defaults(dataset, multiplicity_counts, multiplicity_charges=None)#
Apply default sharc naming scheme to a dataset and set the state order appropriately. This is more specific than the general naming convention. Enumerates spin numbers on top of common plain enumeration of dublets and triplets.
Can also be used to set the charges per state. State names for Singlets are (S0, S1, S2, S3, S4…) higher-order multiplicities start with index 1 and have a suffix depending on the angular momentum (+,none, -). Prefixes for singlets, doublets and triplets are S, D, T. Higher-order states are named with the pattern S[<multiplicity>]<label index in multiplicity>::<angular momentum index>.
- Parameters:
dataset (xr.Dataset) – The input dataset to set the states on
multiplicity_counts (List[int] | int) – The list of amount of states of different multiplicities or the number of singlet states
multiplicity_charges (List | int | float, optional) –
- The list of charges of different states or the charge to apply to all states.
If not set, no charge will be set for all states
- Returns:
The dataset with state types, names and charges applied.
- Return type:
xr.Dataset