asr.formalpolarization

Summary

This is the documentation for asr.formalpolarization-recipe. This recipe is comprised of a single instruction, namely:

Run this recipe through the CLI interface

$ asr run asr.formalpolarization

or as a python module

$ python -m asr.formalpolarization

Detailed description

Formal polarization phase.

Module for calculating formal polarization phase as defined in the Modern Theory of Polarization. To learn more see more about this please see our explanation of the Modern theory of Polarization, in particular to see the definition of the polarization phase.

The central recipe of this module is asr.formalpolarization.main().

Steps

asr.formalpolarization

asr.formalpolarization.main(atoms, calculator={'charge': 0, 'convergence': {'density': 1e-07, 'eigenstates': 1e-11}, 'kpts': {'density': 12.0}, 'mode': {'ecut': 800, 'name': 'pw'}, 'name': 'gpaw', 'occupations': {'name': 'fermi-dirac', 'width': 0.05}, 'symmetry': 'off', 'txt': 'formalpol.txt', 'xc': 'PBE'})[source]

Calculate the formal polarization phase.

Calculate the formal polarization geometric phase necesarry for in the modern theory of polarization.

Parameters
  • atoms (ase.atoms.Atoms) –

  • calculator (dict) –

Return type

asr.core.results.ASRResult