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aiida_vibroscopy.calculations.create_directional_kpoints

aiida_vibroscopy.calculations.create_directional_kpoints#

Calculation function to compute a k-point mesh for a structure with a directional k-point distance.

Module Contents#

Functions#

create_directional_kpoints(structure, direction, ...)

Generate a directional spaced kpoint mesh for a given structure.
aiida_vibroscopy.calculations.create_directional_kpoints.create_directional_kpoints(structure, direction, parallel_distance, orthogonal_distance, force_parity)[source]#

Generate a directional spaced kpoint mesh for a given structure.

The spacing between kpoints in reciprocal space is guaranteed to be at least the defined distance.

Parameters:

  • structure – the StructureData to which the mesh should apply

  • direction – a (3,) shape List representing the direction of the electric field

  • parallel_distance – a Float with the desired distance between paralell kpoints to the electric field in reciprocal space

  • orthogonal_distance – a Float with the desired distance between orthogonal kpoints to the electric field in reciprocal space

  • force_parity – a Bool to specify whether the generated mesh should maintain parity

Returns:

a KpointsData with the generated mesh

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