Contents

aiida_crystal17.calcfunctions package

Submodules

aiida_crystal17.calcfunctions.band_gap module

class aiida_crystal17.calcfunctions.band_gap.BandResult(fermi, left_edge, right_edge, non_zero_fermi)

Bases: tuple

Create new instance of BandResult(fermi, left_edge, right_edge, non_zero_fermi)

_asdict()

Return a new OrderedDict which maps field names to their values.

_fields = ('fermi', 'left_edge', 'right_edge', 'non_zero_fermi')
_fields_defaults = {}
classmethod _make(iterable)

Make a new BandResult object from a sequence or iterable

_replace(**kwds)

Return a new BandResult object replacing specified fields with new values

property fermi

Alias for field number 0

property left_edge

Alias for field number 1

property non_zero_fermi

Alias for field number 3

property right_edge

Alias for field number 2

aiida_crystal17.calcfunctions.band_gap.calcfunction_band_gap(doss_results, doss_array, dtol=None, try_fshifts=None)[source]

calculate the band gap, given DoS data computed by CryDossCalculation

Parameters

  • doss_array (aiida.orm.ArrayData) –

  • dtol (aiida.orm.Float) – tolerance for checking if density is zero

  • try_fshifts (aiida.orm.List) – if the density at the fermi energy is non-zero, try shifting the fermi energy by these values, until a non-zero density is found. Useful for dealing with band edges at the fermi energy

aiida_crystal17.calcfunctions.band_gap.calculate_band_gap(energies, densities, fermi=0, dtol=1e-08, try_fshifts=(), missing_edge=None)[source]

calculate the band gap, given an energy vs density plot

Parameters

  • energies (list[float]) –

  • densities (list[float]) –

  • fermi (float) –

  • dtol (float) – tolerance for checking if density is zero

  • try_fshifts (tuple[float]) – if the density at the fermi energy is non-zero, try shifting the fermi energy by these values, until a non-zero density is found. Useful for dealing with band edges at the fermi energy

  • missing_edge (object) – the value to return if an edge cannot be determind

Returns

Return type

BandResult

Module contents

aiida_crystal17 package aiida_crystal17.calculations package