asr.plasmafrequency

Summary

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

Run this recipe through the CLI interface

$ asr run asr.plasmafrequency

or as a python module

$ python -m asr.plasmafrequency

Detailed description

Plasma frequency.

Steps

asr.plasmafrequency

asr.plasmafrequency.main(atoms, calculator={'charge': 0, 'convergence': {'bands': 'CBM+3.0'}, 'kpts': {'density': 12.0, 'gamma': True}, 'mode': {'ecut': 800, 'name': 'pw'}, 'name': 'gpaw', 'nbands': '200%', 'occupations': {'name': 'fermi-dirac', 'width': 0.05}, 'txt': 'gs.txt', 'xc': 'PBE'}, kptdensity=20, tetra=True)[source]

Calculate polarizability.

Parameters
  • atoms (ase.atoms.Atoms) –

  • calculator (dict) –

  • kptdensity (float) –

  • tetra (bool) –

Return type

asr.plasmafrequency.Result

class asr.plasmafrequency.Result(plasmafrequency_y, plasmafrequency_x, plasmafreq_vv)[source]
Parameters
  • plasmafrequency_y (float) –

  • plasmafrequency_x (float) –

  • plasmafreq_vv (List[List[float]]) –

property plasmafreq_vv: List[List[float]]

Plasma frequency tensor [Hartree]

Return type

typing.List[typing.List[float]]

property plasmafrequency_x: float

2D plasma frequency (x)[eV/Ang^0.5]

Type

KVP

Return type

float

property plasmafrequency_y: float

2D plasma frequency (y)[eV/Ang^0.5]

Type

KVP

Return type

float