InputDoc

pydantic model atomate2.aims.schemas.task.InputDoc

Summary of inputs for an FHI-aims calculation.

Parameters:

• structure (Structure or Molecule) – The input pymatgen Structure or Molecule of the system

• species_info (.SpeciesSummary) – Summary of the species defaults used for each atom kind

• parameters (dict[str, Any]) – The parameters passed in the control.in file

• xc (str) – Exchange-correlation functional used if not the default

field structure: Structure | Molecule = None

The input structure object

field parameters: dict[str, Any] = {}

The input parameters for FHI-aims

field xc: str = None

Exchange-correlation functional used if not the default

field magnetic_moments: list[float] | None = None

Magnetic moments for each atom

classmethod from_aims_calc_doc(calc_doc)

Create calculation input summary from a calculation document.

Parameters:

calc_doc (.Calculation) – An FHI-aims calculation document.

Returns:

A summary of the input structure and parameters.

Return type:

.InputDoc