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core

Core recipes for DFTB+

relax_job 

relax_job(
    atoms: Atoms,
    method: Literal[
        "GFN1-xTB", "GFN2-xTB", "DFTB"
    ] = "GFN2-xTB",
    kpts: tuple | list[tuple] | dict | None = None,
    relax_cell: bool = False,
    copy_files: (
        SourceDirectory
        | dict[SourceDirectory, Filenames]
        | None
    ) = None,
    **calc_kwargs
) -> RunSchema

Carry out a structure relaxation.

Parameters:

  • atoms (Atoms) –

    Atoms object

  • method (Literal['GFN1-xTB', 'GFN2-xTB', 'DFTB'], default: 'GFN2-xTB' ) –

    Method to use.

  • kpts (tuple | list[tuple] | dict | None, default: None ) –

    k-point grid to use.

  • relax_cell (bool, default: False ) –

    Whether to relax the unit cell shape/volume in addition to the positions.

  • copy_files (SourceDirectory | dict[SourceDirectory, Filenames] | None, default: None ) –

    Files to copy (and decompress) from source to the runtime directory.

  • **calc_kwargs –

    Custom kwargs for the calculator that would override the calculator defaults. Set a value to quacc.Remove to remove a pre-existing key entirely. For a list of available keys, refer to the ase.calculators.dftb.Dftb calculator.

Returns:

Source code in quacc/recipes/dftb/core.py 
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@job
def relax_job(
    atoms: Atoms,
    method: Literal["GFN1-xTB", "GFN2-xTB", "DFTB"] = "GFN2-xTB",
    kpts: tuple | list[tuple] | dict | None = None,
    relax_cell: bool = False,
    copy_files: SourceDirectory | dict[SourceDirectory, Filenames] | None = None,
    **calc_kwargs,
) -> RunSchema:
    """
    Carry out a structure relaxation.

    Parameters
    ----------
    atoms
        Atoms object
    method
        Method to use.
    kpts
        k-point grid to use.
    relax_cell
        Whether to relax the unit cell shape/volume in addition to the
        positions.
    copy_files
        Files to copy (and decompress) from source to the runtime directory.
    **calc_kwargs
        Custom kwargs for the calculator that would override the
        calculator defaults. Set a value to `quacc.Remove` to remove a pre-existing key
        entirely. For a list of available keys, refer to the
        [ase.calculators.dftb.Dftb][] calculator.

    Returns
    -------
    RunSchema
        Dictionary of results, specified in [quacc.schemas.ase.summarize_run][].
        See the return type-hint for the data structure.
    """
    calc_defaults = {
        "Driver_": "GeometryOptimization",
        "Driver_AppendGeometries": "Yes",
        "Driver_LatticeOpt": "Yes" if relax_cell else "No",
        "Driver_MaxSteps": 2000,
        "Hamiltonian_": "xTB" if "xtb" in method.lower() else "DFTB",
        "Hamiltonian_MaxSccIterations": 200,
        "kpts": kpts or ((1, 1, 1) if atoms.pbc.any() else None),
    }
    if "xtb" in method.lower():
        calc_defaults["Hamiltonian_Method"] = method

    return run_and_summarize(
        atoms,
        calc_defaults=calc_defaults,
        calc_swaps=calc_kwargs,
        additional_fields={"name": "DFTB+ Relax"},
        copy_files=copy_files,
    )

static_job 

static_job(
    atoms: Atoms,
    method: Literal[
        "GFN1-xTB", "GFN2-xTB", "DFTB"
    ] = "GFN2-xTB",
    copy_files: (
        SourceDirectory
        | dict[SourceDirectory, Filenames]
        | None
    ) = None,
    kpts: tuple | list[tuple] | dict | None = None,
    **calc_kwargs
) -> RunSchema

Carry out a single-point calculation.

Parameters:

  • atoms (Atoms) –

    Atoms object

  • method (Literal['GFN1-xTB', 'GFN2-xTB', 'DFTB'], default: 'GFN2-xTB' ) –

    Method to use.

  • kpts (tuple | list[tuple] | dict | None, default: None ) –

    k-point grid to use.

  • copy_files (SourceDirectory | dict[SourceDirectory, Filenames] | None, default: None ) –

    Files to copy (and decompress) from source to the runtime directory.

  • **calc_kwargs –

    Custom kwargs for the calculator that would override the calculator defaults. Set a value to quacc.Remove to remove a pre-existing key entirely. For a list of available keys, refer to the ase.calculators.dftb.Dftb calculator.

Returns:

Source code in quacc/recipes/dftb/core.py 
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@job
def static_job(
    atoms: Atoms,
    method: Literal["GFN1-xTB", "GFN2-xTB", "DFTB"] = "GFN2-xTB",
    copy_files: SourceDirectory | dict[SourceDirectory, Filenames] | None = None,
    kpts: tuple | list[tuple] | dict | None = None,
    **calc_kwargs,
) -> RunSchema:
    """
    Carry out a single-point calculation.

    Parameters
    ----------
    atoms
        Atoms object
    method
        Method to use.
    kpts
        k-point grid to use.
    copy_files
        Files to copy (and decompress) from source to the runtime directory.
    **calc_kwargs
        Custom kwargs for the calculator that would override the
        calculator defaults. Set a value to `quacc.Remove` to remove a pre-existing key
        entirely. For a list of available keys, refer to the
        [ase.calculators.dftb.Dftb][] calculator.

    Returns
    -------
    RunSchema
        Dictionary of results, specified in [quacc.schemas.ase.summarize_run][].
        See the return type-hint for the data structure.
    """
    calc_defaults = {
        "Hamiltonian_": "xTB" if "xtb" in method.lower() else "DFTB",
        "Hamiltonian_MaxSccIterations": 200,
        "kpts": kpts or ((1, 1, 1) if atoms.pbc.any() else None),
    }
    if "xtb" in method.lower():
        calc_defaults["Hamiltonian_Method"] = method

    return run_and_summarize(
        atoms,
        calc_defaults=calc_defaults,
        calc_swaps=calc_kwargs,
        additional_fields={"name": "DFTB+ Static"},
        copy_files=copy_files,
    )