aiida_hubbard.calculations.functions.structure_reorder_kinds

Calculation function to reorder the kinds of a structure with the Hubbard sites first.

Module Contents

Functions

structure_reorder_kinds(...)

Create a copy of the structure but with the kinds in the right order necessary for an hp.x calculation.

aiida_hubbard.calculations.functions.structure_reorder_kinds.structure_reorder_kinds(hubbard_structure: aiida_quantumespresso.data.hubbard_structure.HubbardStructureData) → aiida_quantumespresso.data.hubbard_structure.HubbardStructureData

Create a copy of the structure but with the kinds in the right order necessary for an hp.x calculation.

An HpCalculation which restarts from a completed PwCalculation, requires that the all Hubbard atoms appear first in the atomic positions card of the PwCalculation input file. This order is based on the order of the kinds in the structure. So a correct structure has all Hubbard kinds in the begining of kinds list.

Parameters:

hubbard_structure – reordered aiida_quantumespresso.data.hubbard.HubbardStructureData node