Result

class ase2sprkkr.asr.relax.Result(c, gamma, spos, etot, symbols, beta, edft, a, atoms, alpha, images, b)[source]

Result class for asr.relax.main().

Class hierarchy

Inheritance diagram of ase2sprkkr.asr.relax.Result

Constructor

Parameters:
  • c (float)

  • gamma (float)

  • spos (ndarray)

  • etot (float)

  • symbols (List[str])

  • beta (float)

  • edft (float)

  • a (float)

  • atoms (Atoms)

  • alpha (float)

  • images (List[Atoms])

  • b (float)

__init__(c, gamma, spos, etot, symbols, beta, edft, a, atoms, alpha, images, b)

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.

version: int = 0
property atoms: Atoms

Relaxed atomic structure.

property images: List[Atoms]

Path taken when relaxing structure.

property etot: float

Total energy [eV]

property edft: float

DFT total energy [eV]

property spos: ndarray

Scaled positions

Type:

Array

property symbols: List[str]

Chemical symbols

Type:

Array

property a: float

Cell parameter a [Ang]

property b: float

Cell parameter b [Ang]

property c: float

Cell parameter c [Ang]

property alpha: float

Cell parameter alpha [deg]

property beta: float

Cell parameter beta [deg]

property gamma: float

Cell parameter gamma [deg]

key_descriptions: Dict[str, str] = {'a': 'Cell parameter a [Ang]', 'alpha': 'Cell parameter alpha [deg]', 'atoms': 'Relaxed atomic structure.', 'b': 'Cell parameter b [Ang]', 'beta': 'Cell parameter beta [deg]', 'c': 'Cell parameter c [Ang]', 'edft': 'DFT total energy [eV]', 'etot': 'Total energy [eV]', 'gamma': 'Cell parameter gamma [deg]', 'images': 'Path taken when relaxing structure.', 'spos': 'Array: Scaled positions', 'symbols': 'Array: Chemical symbols'}
_known_data_keys = {'a', 'alpha', 'atoms', 'b', 'beta', 'c', 'edft', 'etot', 'gamma', 'images', 'spos', 'symbols'}
strict = True