Current state:

Short description: AiiDA Plugin for extracting tight-binding models

How to install: pip install --pre aiida-tbextraction

Source code: Go to the source code repository

Author(s): Dominik Gresch

Contact: greschd@gmx.ch

How to use from python: import aiida_tbextraction

Most recent version: 0.2.0b1

Compatibility:

Plugins provided by the package

Workflows 10

WorkChains and work functions (aiida.workflows)

• tbextraction.calculate_tb
  class aiida_tbextraction.calculate_tb:TightBindingCalculation
• tbextraction.energy_windows.run_window
  class aiida_tbextraction.energy_windows.run_window:RunWindow
• tbextraction.energy_windows.window_search
  class aiida_tbextraction.energy_windows.window_search:WindowSearch
• tbextraction.fp_run.base
  class aiida_tbextraction.fp_run:FirstPrinciplesRunBase
• tbextraction.fp_run.reference_bands.base
  class aiida_tbextraction.fp_run.reference_bands:ReferenceBandsBase
• tbextraction.fp_run.wannier_input.base
  class aiida_tbextraction.fp_run.wannier_input:WannierInputBase
• tbextraction.model_evaluation.band_difference
  class aiida_tbextraction.model_evaluation:BandDifferenceModelEvaluation
• tbextraction.model_evaluation.base
  class aiida_tbextraction.model_evaluation:ModelEvaluationBase
• tbextraction.optimize_fp_tb
  class aiida_tbextraction.optimize_fp_tb:OptimizeFirstPrinciplesTightBinding
• tbextraction.optimize_strained_fp_tb
  class aiida_tbextraction.optimize_strained_fp_tb:OptimizeStrainedFirstPrinciplesTightBinding