Result

class ase2sprkkr.asr.gw.Result(gap_dir_gw, vbm_gw_nosoc, cbm_gw_nosoc, vbm_gw, gap_gw, gap_dir_gw_nosoc, kcbm_nosoc, kcbm, efermi_gw_nosoc, bandstructure, kvbm, kvbm_nosoc, efermi_gw_soc, cbm_gw, gap_gw_nosoc)[source]

Class hierarchy

Inheritance diagram of ase2sprkkr.asr.gw.Result

Constructor

Parameters:
  • gap_dir_gw (float) –

  • vbm_gw_nosoc (float) –

  • cbm_gw_nosoc (float) –

  • vbm_gw (float) –

  • gap_gw (float) –

  • gap_dir_gw_nosoc (float) –

  • kcbm_nosoc (List[float]) –

  • kcbm (List[float]) –

  • efermi_gw_nosoc (float) –

  • bandstructure (BandStructure) –

  • kvbm (List[float]) –

  • kvbm_nosoc (List[float]) –

  • efermi_gw_soc (float) –

  • cbm_gw (float) –

  • gap_gw_nosoc (float) –

__init__(gap_dir_gw, vbm_gw_nosoc, cbm_gw_nosoc, vbm_gw, gap_gw, gap_dir_gw_nosoc, kcbm_nosoc, kcbm, efermi_gw_nosoc, bandstructure, kvbm, kvbm_nosoc, efermi_gw_soc, cbm_gw, gap_gw_nosoc)

Instantiate result.

Parameters:
  • data (Dict[str, Any]) – Input data to be wrapped.

  • metadata (dict) – Dictionary containing metadata.

  • strict (bool or None) – Strictly enforce data entries in data.

property vbm_gw_nosoc: float

Valence band maximum w/o soc. (G0W0) [eV]

property cbm_gw_nosoc: float

Conduction band minimum w/o soc. (G0W0) [eV]

property gap_dir_gw_nosoc: float

Direct gap w/o soc. (G0W0) [eV]

property gap_gw_nosoc: float

Gap w/o soc. (G0W0) [eV]

property kvbm_nosoc: List[float]

k-point of G0W0 valence band maximum w/o soc

property kcbm_nosoc: List[float]

k-point of G0W0 conduction band minimum w/o soc

property vbm_gw: float

Valence band maximum (G0W0) [eV]

property cbm_gw: float

Conduction band minimum (G0W0) [eV]

property gap_dir_gw: float

Direct band gap (G0W0) [eV]

property gap_gw: float

Band gap (G0W0) [eV]

property kvbm: List[float]

k-point of G0W0 valence band maximum

property kcbm: List[float]

k-point of G0W0 conduction band minimum

property efermi_gw_nosoc: float

Fermi level w/o soc. (G0W0) [eV]

property efermi_gw_soc: float

Fermi level (G0W0) [eV]

property bandstructure: BandStructure

GW bandstructure.

key_descriptions: Dict[str, str] = {'bandstructure': 'GW bandstructure.', 'cbm_gw': 'Conduction band minimum (G0W0) [eV]', 'cbm_gw_nosoc': 'Conduction band minimum w/o soc. (G0W0) [eV]', 'efermi_gw_nosoc': 'Fermi level w/o soc. (G0W0) [eV]', 'efermi_gw_soc': 'Fermi level (G0W0) [eV]', 'gap_dir_gw': 'Direct band gap (G0W0) [eV]', 'gap_dir_gw_nosoc': 'Direct gap w/o soc. (G0W0) [eV]', 'gap_gw': 'Band gap (G0W0) [eV]', 'gap_gw_nosoc': 'Gap w/o soc. (G0W0) [eV]', 'kcbm': 'k-point of G0W0 conduction band minimum', 'kcbm_nosoc': 'k-point of G0W0 conduction band minimum w/o soc', 'kvbm': 'k-point of G0W0 valence band maximum', 'kvbm_nosoc': 'k-point of G0W0 valence band maximum w/o soc', 'vbm_gw': 'Valence band maximum (G0W0) [eV]', 'vbm_gw_nosoc': 'Valence band maximum w/o soc. (G0W0) [eV]'}
formats = {'ase_webpanel': <function webpanel>}
_known_data_keys = {'bandstructure', 'cbm_gw', 'cbm_gw_nosoc', 'efermi_gw_nosoc', 'efermi_gw_soc', 'gap_dir_gw', 'gap_dir_gw_nosoc', 'gap_gw', 'gap_gw_nosoc', 'kcbm', 'kcbm_nosoc', 'kvbm', 'kvbm_nosoc', 'vbm_gw', 'vbm_gw_nosoc'}
strict = True