qdk_chemistry.utils.cubegen module

Generate cube files for molecular orbitals and electron densities.

qdk_chemistry.utils.cubegen.generate_cubefiles_from_orbitals(orbitals, output_folder=None, indices=None, grid_size=(40, 40, 40), margin=3.0, label_maker=None)[source]

Generate volumetric cube data for molecular orbitals.

This method creates cube files containing the spatial distribution of molecular orbitals on a 3D grid. It supports both canonical and localized orbitals.

Return type:

list[str] | dict[str, str]

Parameters:

  • orbitals (Orbitals) – The orbitals object containing the molecular orbital coefficients and basis set

  • output_folder (str | Path | None) –

    The folder where the cube files will be saved.

    If None, files are not saved to temporary storage.

  • indices (list[int] | None) – Specific molecular orbital indices to generate cube files for. If None, all orbitals are processed.

  • grid_size (tuple) – The size of the grid in each dimension (nx, ny, nz). Default is (40, 40, 40).

  • margin (float) – The margin (in Bohr radii) to extend around molecule. Default is 3.

  • label_maker (Callable[[int], str] | None) –

    A function that takes an orbital index and returns a string label for the cube file.

    If None, a default labeling scheme is used.

Returns:

Paths or contents of the generated cube files.

Return type:

list[str] | dict[str, str]