Result
- class ase2sprkkr.asr.gw.Result(kcbm_nosoc, efermi_gw_soc, gap_dir_gw_nosoc, gap_dir_gw, gap_gw, vbm_gw_nosoc, gap_gw_nosoc, cbm_gw, bandstructure, kvbm_nosoc, kcbm, vbm_gw, cbm_gw_nosoc, efermi_gw_nosoc, kvbm)[source]
Class hierarchy
Constructor
- Parameters:
kcbm_nosoc (List[float])
efermi_gw_soc (float)
gap_dir_gw_nosoc (float)
gap_dir_gw (float)
gap_gw (float)
vbm_gw_nosoc (float)
gap_gw_nosoc (float)
cbm_gw (float)
bandstructure (BandStructure)
kvbm_nosoc (List[float])
kcbm (List[float])
vbm_gw (float)
cbm_gw_nosoc (float)
efermi_gw_nosoc (float)
kvbm (List[float])
- __init__(kcbm_nosoc, efermi_gw_soc, gap_dir_gw_nosoc, gap_dir_gw, gap_gw, vbm_gw_nosoc, gap_gw_nosoc, cbm_gw, bandstructure, kvbm_nosoc, kcbm, vbm_gw, cbm_gw_nosoc, efermi_gw_nosoc, kvbm)
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