Contents

aiida_sssp_workflow.calculations.calculate_delta

Refactor from calcDelta.py v3.1 write by Kurt Lejaeghere Copyright (C) 2012 Kurt Lejaeghere <Kurt.Lejaeghere@UGent.be>, Center for Molecular Modeling (CMM), Ghent University, Ghent, Belgium

Module Contents

Functions

calculate_delta(element, V0, B0, B1) → aiida.orm.Dict

The calcfunction calculate the delta factor.

_calcDelta(data_f, data_w, eloverlap, useasymm=False)

Calculate the Delta using the data in data_f, data_w on

Attributes

RARE_EARTH_ELEMENTS

aiida_sssp_workflow.calculations.calculate_delta.RARE_EARTH_ELEMENTS = ['La', 'Ce', 'Pr', 'Nd', 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb', 'Lu']
aiida_sssp_workflow.calculations.calculate_delta.calculate_delta(element, V0, B0, B1) → aiida.orm.Dict

The calcfunction calculate the delta factor. return delta factor with unit (eV/atom)

aiida_sssp_workflow.calculations.calculate_delta._calcDelta(data_f, data_w, eloverlap, useasymm=False)

Calculate the Delta using the data in data_f, data_w on element in eloverlap data_w is all-electrons result as ref