GapsResult

class ase2sprkkr.asr.gs.GapsResult(gap_dir, k_cbm_c, skn2_dir, cbm, cbm_dir, skn1_dir, skn2, efermi, k_vbm_c, vbm, k_vbm_dir_c, skn1, k_cbm_dir_c, gap, vbm_dir)[source]

Class hierarchy

Inheritance diagram of ase2sprkkr.asr.gs.GapsResult

Constructor

Parameters:
  • gap_dir (float)

  • k_cbm_c (Tuple[float, float, float])

  • skn2_dir (Tuple[int, int, int])

  • cbm (float)

  • cbm_dir (float)

  • skn1_dir (Tuple[int, int, int])

  • skn2 (Tuple[int, int, int])

  • efermi (float)

  • k_vbm_c (Tuple[float, float, float])

  • vbm (float)

  • k_vbm_dir_c (Tuple[float, float, float])

  • skn1 (Tuple[int, int, int])

  • k_cbm_dir_c (Tuple[float, float, float])

  • gap (float)

  • vbm_dir (float)

__init__(gap_dir, k_cbm_c, skn2_dir, cbm, cbm_dir, skn1_dir, skn2, efermi, k_vbm_c, vbm, k_vbm_dir_c, skn1, k_cbm_dir_c, gap, vbm_dir)

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 gap: float

Band gap [eV].

property vbm: float

Valence band maximum [eV].

property cbm: float

Conduction band minimum [eV].

property gap_dir: float

Direct band gap [eV].

property vbm_dir: float

Direct valence band maximum [eV].

property cbm_dir: float

Direct conduction band minimum [eV].

property k_vbm_c: Tuple[float, float, float]

Scaled k-point coordinates of valence band maximum (VBM).

property k_cbm_c: Tuple[float, float, float]

Scaled k-point coordinates of conduction band minimum (CBM).

property k_vbm_dir_c: Tuple[float, float, float]

Scaled k-point coordinates of direct valence band maximum (VBM).

property k_cbm_dir_c: Tuple[float, float, float]

Scaled k-point coordinates of direct calence band minimum (CBM).

property skn1: Tuple[int, int, int]

(spin,k-index,band-index)-tuple for valence band maximum.

property skn2: Tuple[int, int, int]

(spin,k-index,band-index)-tuple for conduction band minimum.

property skn1_dir: Tuple[int, int, int]

(spin,k-index,band-index)-tuple for direct valence band maximum.

property skn2_dir: Tuple[int, int, int]

(spin,k-index,band-index)-tuple for direct conduction band minimum.

property efermi: float

Fermi level [eV].

key_descriptions: Dict[str, str] = {'cbm': 'Conduction band minimum [eV].', 'cbm_dir': 'Direct conduction band minimum [eV].', 'efermi': 'Fermi level [eV].', 'gap': 'Band gap [eV].', 'gap_dir': 'Direct band gap [eV].', 'k_cbm_c': 'Scaled k-point coordinates of conduction band minimum (CBM).', 'k_cbm_dir_c': 'Scaled k-point coordinates of direct calence band minimum (CBM).', 'k_vbm_c': 'Scaled k-point coordinates of valence band maximum (VBM).', 'k_vbm_dir_c': 'Scaled k-point coordinates of direct valence band maximum (VBM).', 'skn1': '(spin,k-index,band-index)-tuple for valence band maximum.', 'skn1_dir': '(spin,k-index,band-index)-tuple for direct valence band maximum.', 'skn2': '(spin,k-index,band-index)-tuple for conduction band minimum.', 'skn2_dir': '(spin,k-index,band-index)-tuple for direct conduction band minimum.', 'vbm': 'Valence band maximum [eV].', 'vbm_dir': 'Direct valence band maximum [eV].'}
_known_data_keys = {'cbm', 'cbm_dir', 'efermi', 'gap', 'gap_dir', 'k_cbm_c', 'k_cbm_dir_c', 'k_vbm_c', 'k_vbm_dir_c', 'skn1', 'skn1_dir', 'skn2', 'skn2_dir', 'vbm', 'vbm_dir'}
strict = True