esta.externalBag

esta.externalBag

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 –

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 –