aiida_hubbard.calculations.functions.structure_relabel_kinds

aiida_hubbard.calculations.functions.structure_relabel_kinds#

Calculation function to relabel the kinds of a Hubbard structure.

Module Contents#

Functions#

structure_relabel_kinds(→ aiida.orm.Dict)

Create a clone of the given structure but with new kinds, based on the new hubbard sites.

get_relabelled_symbol(→ str)

Return a relabelled symbol.
aiida_hubbard.calculations.functions.structure_relabel_kinds.structure_relabel_kinds(hubbard_structure: aiida_quantumespresso.data.hubbard_structure.HubbardStructureData, hubbard: aiida.orm.Dict, magnetization: dict | None = None) → aiida.orm.Dict[source]#

Create a clone of the given structure but with new kinds, based on the new hubbard sites.

Parameters:

  • hubbard_structure – HubbardStructureData instance.

  • hubbard – the hubbard output Dict node of a HpCalculation.

  • magnetization – Dict instance containing the starting_magnetization QuantumESPRESSO inputs.

Returns:

dict with keys:

  • hubbard_structure: relabelled HubbardStructureData

  • starting_magnetization: updated magnetization as Dict (if provided in inputs)

aiida_hubbard.calculations.functions.structure_relabel_kinds.get_relabelled_symbol(symbol: str, counter: int) → str[source]#

Return a relabelled symbol.

Warning

this function produces up to 36 different chemical symbols.

Parameters:

  • symbol – a chemical symbol, NOT a kind name

  • counter – a integer to assing the new label. Up to 9 an interger is appended, while an ascii uppercase letter is used. Lower cases are discarded to avoid possible misleading names

Returns:

a 3 digit length symbol (QuantumESPRESSO allows only up to 3)

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