Read and write self-contained ELFES basis-set files.
The JSON and HDF5 formats store complete radial basis definitions rather than references to an external basis library or source file. Standalone HDF5 basis files use the same group structure as complete basis definitions embedded in an ELFES HDF5 dataset.
read_gaussian_basis(path: StrPath) -> GaussianBasisSet
Read and validate a Gaussian-basis JSON file.
write_gaussian_basis(path: StrPath, basis_set: GaussianBasisSet) -> None
Write deterministic Gaussian-basis JSON.
read_hdf5_basis(path: StrPath) -> CompleteBasisSet
Read one complete basis set from a standalone ELFES HDF5 file.
write_hdf5_basis(
path: StrPath, basis_set: CompleteBasisSet, *, overwrite: bool = False
) -> None
Atomically write one complete basis set to a standalone ELFES HDF5 file.
read_spline_numerical_basis(path: StrPath) -> SplineNumericalBasisSet
Read and validate a spline numerical basis JSON file.
write_spline_numerical_basis(path: StrPath, basis_set: SplineNumericalBasisSet) -> None
Write deterministic spline numerical basis JSON.
read_uniform_numerical_basis(path: StrPath) -> UniformNumericalBasisSet
Read and validate a uniform-numerical-basis JSON file.
write_uniform_numerical_basis(
path: StrPath, basis_set: UniformNumericalBasisSet
) -> None
Write deterministic uniform-numerical-basis JSON.