Result

class ase2sprkkr.asr.gs.Result(k_vbm_dir_c, gap_nosoc, k_cbm_c, forces, etot, gap, stresses, skn2_dir, vbm, cbm_dir, dipz, skn2, gap_dir_nosoc, k_cbm_dir_c, cbm, efermi, skn1, skn1_dir, vacuumlevels, evacdiff, workfunction, k_vbm_c, vbm_dir, gap_dir, evac, gaps_nosoc)[source]

Container for ground state results.

Examples

>>> res = Result(data=dict(etot=0), strict=False)
>>> res.etot
0

Class hierarchy

Inheritance diagram of ase2sprkkr.asr.gs.Result

Constructor

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

  • gap_nosoc (float)

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

  • forces (ndarray)

  • etot (float)

  • gap (float)

  • stresses (ndarray)

  • skn2_dir (Tuple[int, int, int])

  • vbm (float)

  • cbm_dir (float)

  • dipz (float)

  • skn2 (Tuple[int, int, int])

  • gap_dir_nosoc (float)

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

  • cbm (float)

  • efermi (float)

  • skn1 (Tuple[int, int, int])

  • skn1_dir (Tuple[int, int, int])

  • vacuumlevels (VacuumLevelResults)

  • evacdiff (float)

  • workfunction (float)

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

  • vbm_dir (float)

  • gap_dir (float)

  • evac (float)

  • gaps_nosoc (GapsResult)

__init__(k_vbm_dir_c, gap_nosoc, k_cbm_c, forces, etot, gap, stresses, skn2_dir, vbm, cbm_dir, dipz, skn2, gap_dir_nosoc, k_cbm_dir_c, cbm, efermi, skn1, skn1_dir, vacuumlevels, evacdiff, workfunction, k_vbm_c, vbm_dir, gap_dir, evac, gaps_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 forces: ndarray

Forces on atoms [eV/Angstrom].

property stresses: ndarray

Stress on unit cell [eV/Angstrom^dim].

property etot: float

Total energy [eV].

property evac: float

Vacuum level [eV].

property evacdiff: float

Vacuum level shift (Vacuum level shift) [eV].

property dipz: float

Out-of-plane dipole [e * Ang].

property efermi: float

Fermi level [eV].

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 gap_dir_nosoc: float

Direct gap without SOC [eV].

property gap_nosoc: float

Gap without SOC [eV].

property gaps_nosoc: GapsResult

Container for bandgap results without SOC.

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 workfunction: float

Workfunction [eV]

property vacuumlevels: VacuumLevelResults

Container for results that relate to vacuum levels.

key_descriptions: Dict[str, str] = {'cbm': 'Conduction band minimum [eV].', 'cbm_dir': 'Direct conduction band minimum [eV].', 'dipz': 'Out-of-plane dipole [e * Ang].', 'efermi': 'Fermi level [eV].', 'etot': 'Total energy [eV].', 'evac': 'Vacuum level [eV].', 'evacdiff': 'Vacuum level shift (Vacuum level shift) [eV].', 'forces': 'Forces on atoms [eV/Angstrom].', 'gap': 'Band gap [eV].', 'gap_dir': 'Direct band gap [eV].', 'gap_dir_nosoc': 'Direct gap without SOC [eV].', 'gap_nosoc': 'Gap without SOC [eV].', 'gaps_nosoc': 'Container for bandgap results without SOC.', '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.', 'stresses': 'Stress on unit cell [eV/Angstrom^dim].', 'vacuumlevels': 'Container for results that relate to vacuum levels.', 'vbm': 'Valence band maximum [eV].', 'vbm_dir': 'Direct valence band maximum [eV].', 'workfunction': 'Workfunction [eV]'}
formats = {'ase_webpanel': <function webpanel>}
_known_data_keys = {'cbm', 'cbm_dir', 'dipz', 'efermi', 'etot', 'evac', 'evacdiff', 'forces', 'gap', 'gap_dir', 'gap_dir_nosoc', 'gap_nosoc', 'gaps_nosoc', 'k_cbm_c', 'k_cbm_dir_c', 'k_vbm_c', 'k_vbm_dir_c', 'skn1', 'skn1_dir', 'skn2', 'skn2_dir', 'stresses', 'vacuumlevels', 'vbm', 'vbm_dir', 'workfunction'}
strict = True