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calculator

esta.externalBag.xtb_ase.calculator

ASE calculator for xtb_ase

XTBProfile

xTB profile

__init__(argv: list[str] | None = None) -> None

Initialize the xTB profile.

Parameters:

  • argv (list[str] | None, default: None ) –

    The command line arguments to the xTB executable, e.g. ["xtb", "--tblite"]. Do not specify an input file, i.e. --input (-I), or the geometry file, as these will be automatically added.

Returns:

  • None –

run(directory: Path | str, input_filename: str, geom_filename: str, output_filename: str) -> None

Run the xTB calculation.

Parameters:

  • directory (Path | str) –

    The directory where the calculation will be run.

  • input_filename (str) –

    The name of the input file present in the directory.

  • geom_filename (str) –

    The name of the coordinates file present in the directory.

  • output_filename (str) –

    The name of the log file to write to in the directory.

Returns:

  • None –

XTB

Bases: GenericFileIOCalculator

xTB calculator

__init__(profile: XTBProfile | None = None, directory: Path | str = '.', method: Literal['gfn0-xtb', 'gfn1-xtb', 'gfn2-xTB', 'gfn-ff'] = 'gfn2-xtb', charge: int = 0, uhf: int = 0, spinpol: bool | None = None, **kwargs) -> None

Initialize the xTB calculator.

Parameters:

  • profile (XTBProfile | None, default: None ) –

    An instantiated [xtb_ase.calculator.XTBProfile][] object to use.

  • directory (Path | str, default: '.' ) –

    The path to the directory to run the xTB calculation in.

  • method (Literal['gfn0-xtb', 'gfn1-xtb', 'gfn2-xTB', 'gfn-ff'], default: 'gfn2-xtb' ) –

    The xTB method to use. Case-insensitive.

  • charge (int, default: 0 ) –

    The net charge of the system.

  • uhf (int, default: 0 ) –

    The number of unpaired electrons in the system.

  • spinpol (bool | None, default: None ) –

    Whether to use spin-polarized xTB. If None, spinpol will be automatically set to True if uhf > 0.

  • **kwargs –

    Any additional xTB parameters to be written out to a detailed input file, e.g. in the format of scc={"temp": 500}. See https://github.com/grimme-lab/xtb/blob/main/man/xcontrol.7.adoc.

Returns:

  • None –