Result

class ase2sprkkr.asr.hse.Result(kcbm_nosoc, vbm_hse, cbm_hse, efermi_hse_soc, gap_hse_nosoc, cbm_hse_nosoc, gap_hse, vbm_hse_nosoc, kvbm_nosoc, kcbm, efermi_hse_nosoc, bandstructure, gap_dir_hse_nosoc, gap_dir_hse, kvbm)[source]

Class hierarchy

Inheritance diagram of ase2sprkkr.asr.hse.Result

Constructor

Parameters:
  • kcbm_nosoc (List[float])

  • vbm_hse (float)

  • cbm_hse (float)

  • efermi_hse_soc (float)

  • gap_hse_nosoc (float)

  • cbm_hse_nosoc (float)

  • gap_hse (float)

  • vbm_hse_nosoc (float)

  • kvbm_nosoc (List[float])

  • kcbm (List[float])

  • efermi_hse_nosoc (float)

  • bandstructure (BandStructure)

  • gap_dir_hse_nosoc (float)

  • gap_dir_hse (float)

  • kvbm (List[float])

__init__(kcbm_nosoc, vbm_hse, cbm_hse, efermi_hse_soc, gap_hse_nosoc, cbm_hse_nosoc, gap_hse, vbm_hse_nosoc, kvbm_nosoc, kcbm, efermi_hse_nosoc, bandstructure, gap_dir_hse_nosoc, gap_dir_hse, 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_hse_nosoc: float

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

property cbm_hse_nosoc: float

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

property gap_dir_hse_nosoc: float

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

property gap_hse_nosoc: float

Band gap w/o soc. (HSE) [eV]

property kvbm_nosoc: List[float]

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

property kcbm_nosoc: List[float]

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

property vbm_hse: float

Valence band maximum (HSE) [eV]

Type:

KVP

property cbm_hse: float

Conduction band minimum (HSE) [eV]

Type:

KVP

property gap_dir_hse: float

Direct band gap (HSE) [eV]

Type:

KVP

property gap_hse: float

Band gap (HSE) [eV]

Type:

KVP

property kvbm: List[float]

k-point of HSE valence band maximum

property kcbm: List[float]

k-point of HSE conduction band minimum

property efermi_hse_nosoc: float

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

property efermi_hse_soc: float

Fermi level (HSE) [eV]

property bandstructure: BandStructure

HSE bandstructure.

key_descriptions: Dict[str, str] = {'bandstructure': 'HSE bandstructure.', 'cbm_hse': 'KVP: Conduction band minimum (HSE) [eV]', 'cbm_hse_nosoc': 'Conduction band minimum w/o soc. (HSE) [eV]', 'efermi_hse_nosoc': 'Fermi level w/o soc. (HSE) [eV]', 'efermi_hse_soc': 'Fermi level (HSE) [eV]', 'gap_dir_hse': 'KVP: Direct band gap (HSE) [eV]', 'gap_dir_hse_nosoc': 'Direct gap w/o soc. (HSE) [eV]', 'gap_hse': 'KVP: Band gap (HSE) [eV]', 'gap_hse_nosoc': 'Band gap w/o soc. (HSE) [eV]', 'kcbm': 'k-point of HSE conduction band minimum', 'kcbm_nosoc': 'k-point of HSE conduction band minimum w/o soc', 'kvbm': 'k-point of HSE valence band maximum', 'kvbm_nosoc': 'k-point of HSE valence band maximum w/o soc', 'vbm_hse': 'KVP: Valence band maximum (HSE) [eV]', 'vbm_hse_nosoc': 'Valence band maximum w/o soc. (HSE) [eV]'}
formats = {'ase_webpanel': <function webpanel>}
_known_data_keys = {'bandstructure', 'cbm_hse', 'cbm_hse_nosoc', 'efermi_hse_nosoc', 'efermi_hse_soc', 'gap_dir_hse', 'gap_dir_hse_nosoc', 'gap_hse', 'gap_hse_nosoc', 'kcbm', 'kcbm_nosoc', 'kvbm', 'kvbm_nosoc', 'vbm_hse', 'vbm_hse_nosoc'}
strict = True