LobsteroutModel

class atomate2.lobster.schemas.LobsteroutModel(*, restart_from_projection=None, lobster_version=None, threads=None, dft_program=None, charge_spilling, total_spilling, elements, basis_type, basis_functions, timing, warning_lines=None, info_orthonormalization=None, info_lines=None, has_doscar=None, has_doscar_lso=None, has_cohpcar=None, has_coopcar=None, has_cobicar=None, has_charge=None, has_madelung=None, has_projection=None, has_bandoverlaps=None, has_fatbands=None, has_grosspopulation=None, has_density_of_energies=None)[source]

Bases: BaseModel

Definition of computational settings from the LOBSTER computation.

Parameters:

  • restart_from_projection (bool | None)

  • lobster_version (str | None)

  • threads (int | None)

  • dft_program (str | None)

  • charge_spilling (list[float])

  • total_spilling (list[float])

  • elements (list[str])

  • basis_type (list[str])

  • basis_functions (list[list[str]])

  • timing (dict[str, dict[str, str]])

  • warning_lines (list | None)

  • info_orthonormalization (list | None)

  • info_lines (list | None)

  • has_doscar (bool | None)

  • has_doscar_lso (bool | None)

  • has_cohpcar (bool | None)

  • has_coopcar (bool | None)

  • has_cobicar (bool | None)

  • has_charge (bool | None)

  • has_madelung (bool | None)

  • has_projection (bool | None)

  • has_bandoverlaps (bool | None)

  • has_fatbands (bool | None)

  • has_grosspopulation (bool | None)

  • has_density_of_energies (bool | None)

model_config = {}

Configuration for the model, should be a dictionary conforming to [ConfigDict][pydantic.config.ConfigDict].