IntensitiesAverageWorkChain

workchainaiida_vibroscopy.workflows.spectra.intensities_average.IntensitiesAverageWorkChain

Workchain that computes IR and Raman spatial and q-direction average spectra.

Inputs:

• metadata, Namespace
  • call_link_label, str, optional, is_metadata – The label to use for the CALL link if the process is called by another process.
  • description, (str, NoneType), optional, is_metadata – Description to set on the process node.
  • label, (str, NoneType), optional, is_metadata – Label to set on the process node.
  • store_provenance, bool, optional, is_metadata – If set to False provenance will not be stored in the database.
• parameters, Dict, optional – Options for averaging on the non-analytical directions.
• vibrational_data, (VibrationalData, VibrationalFrozenPhononData), required – Vibrational data containing force constants or frozen phonons forces, nac parameters and/or susceptibility derivatives.

Outputs:

• ir_averaged, ArrayData, required – Contains high frequency dielectric tensor computed in Cartesian coordinates.
• raman_averaged, ArrayData, optional – Contains Born effective charges tensors computed in Cartesian coordinates.
• units, Dict, optional – Units of intensities and frequencies.

Outline:

run_results(Run averaging procedure.)