`aiida_sssp_workflow.calculations.calculate_bands_distance`¶

calculate bands distance

Module Contents¶

`calculate_bands_distance`(bands_structure_a: aiida.orm.BandsData, bands_parameters_a: aiida.orm.Dict, bands_structure_b: aiida.orm.BandsData, bands_parameters_b: aiida.orm.Dict, smearing: aiida.orm.Float, is_metal: aiida.orm.Bool)	doc
`get_homo`(bands, num_electrons: int)	This function only work for insulator,
`fermi_dirac`(band_energy, fermi_energy, smearing)	The first argument can be an array
`retrieve_bands`(bandsdata: aiida.orm.BandsData, start_band, num_electrons, efermi, smearing, is_metal)	docstring
`calculate_eta_and_max_diff`(bands_a: aiida.orm.ArrayData, bands_b: aiida.orm.ArrayData, efermi_a, efermi_b, fermi_shift, smearing)	docstring
`get_bands_distance`(bands_a: aiida.orm.BandsData, bands_b: aiida.orm.BandsData, band_parameters_a: aiida.orm.Dict, band_parameters_b: aiida.orm.Dict, smearing, is_metal)	TODO docstring

aiida_sssp_workflow.calculations.calculate_bands_distance.calculate_bands_distance(bands_structure_a: aiida.orm.BandsData, bands_parameters_a: aiida.orm.Dict, bands_structure_b: aiida.orm.BandsData, bands_parameters_b: aiida.orm.Dict, smearing: aiida.orm.Float, is_metal: aiida.orm.Bool)¶: doc

aiida_sssp_workflow.calculations.calculate_bands_distance.get_homo(bands, num_electrons: int)¶: This function only work for insulator, therefore the num_electrons is even number.

aiida_sssp_workflow.calculations.calculate_bands_distance.fermi_dirac(band_energy, fermi_energy, smearing)¶: The first argument can be an array

aiida_sssp_workflow.calculations.calculate_bands_distance.retrieve_bands(bandsdata: aiida.orm.BandsData, start_band, num_electrons, efermi, smearing, is_metal)¶: docstring

aiida_sssp_workflow.calculations.calculate_bands_distance.calculate_eta_and_max_diff(bands_a: aiida.orm.ArrayData, bands_b: aiida.orm.ArrayData, efermi_a, efermi_b, fermi_shift, smearing)¶: docstring

aiida_sssp_workflow.calculations.calculate_bands_distance.get_bands_distance(bands_a: aiida.orm.BandsData, bands_b: aiida.orm.BandsData, band_parameters_a: aiida.orm.Dict, band_parameters_b: aiida.orm.Dict, smearing, is_metal)¶: TODO docstring