Function project_slater_determinant 

pub fn project_slater_determinant(
    py: Python<'_>,
    inp_sym: PathBuf,
    pydet: PySlaterDeterminant,
    projection_targets: Vec<PyProjectionTarget>,
    calculate_energies: bool,
    calculate_density_matrices: bool,
    pybaos: Vec<PyBasisAngularOrder>,
    use_magnetic_group: Option<MagneticSymmetryAnalysisKind>,
    use_double_group: bool,
    symmetry_transformation_kind: SymmetryTransformationKind,
    write_character_table: bool,
    infinite_order_to_finite: Option<u32>,
    sao: Option<PyArray2RC<'_>>,
    sao_h: Option<PyArray2RC<'_>>,
    enuc: Option<PyScalarRC>,
    onee: Option<PyArray2RC<'_>>,
    twoe: Option<PyArray4RC<'_>>,
    py_get_jk: Option<Py<PyFunction>>,
    thresh_offdiag: Option<f64>,
    thresh_zeroov: Option<f64>,
) -> PyResult<(Vec<String>, Py<PyAny>)>

Python-exposed function to perform symmetry projection for real and complex Slater determinants.

Arguments

• inp_sym - A path to the QSym2FileType::Sym file containing the symmetry-group detection result for the system. This will be used to construct abstract groups and character tables for symmetry projection.
• pydet - A Slater determinant whose coefficient matrices are of type float64 or complex128.
• projection_targets - A sequence of subspace labels for projection. Each label is either a symbolic string or a numerical index for the subspace in the character table of the prevailing group.
• calculate_energies - A boolean indicating if the energies of the projected wavefunctions (which are multi-determinantal wavefunctions specified in an orbit basis) are to be calculated. If true, then thresh_offdiag, thresh_zeroov, enuc, onee, and either twoe or py_get_jk must also be specified for Löwdin pairing and Hamiltonian matrix element computation.
• calculate_density_matrices - A boolean indicating if the density matrices for the projected wavefunctions (which are multi-determinantal wavefunctions) are to be calculated. If true, then thresh_offdiag and thresh_zeroov must also be specified for Löwdin pairing.
• pybaos - Python-exposed structures containing basis angular order information, one for each explicit component per coefficient matrix.
• use_magnetic_group - An option indicating if the magnetic group is to be used for symmetry analysis, and if so, whether unitary representations or unitary-antiunitary corepresentations should be used.
• use_double_group - A boolean indicating if the double group of the prevailing symmetry group is to be used for representation analysis instead.
• symmetry_transformation_kind - An enumerated type indicating the type of symmetry transformations to be performed on the origin Slater determinant to generate the orbit.
• write_character_table - A boolean indicating if the character table of the prevailing symmetry group is to be printed out.
• infinite_order_to_finite - The finite order with which infinite-order generators are to be interpreted to form a finite subgroup of the prevailing infinite group. This finite subgroup will be used for symmetry analysis.
• sao - The optional atomic-orbital overlap matrix whose elements are of type float64 or complex128. If this is not present, no squared norms, energies, or density matrices of the resulting multi-determinants will be computed.
• sao_h - The optional complex-symmetric atomic-orbital overlap matrix whose elements are of type float64 or complex128. This is required if antiunitary symmetry operations are involved.
• enuc - The optional nuclear repulsion energy, which is only required for calculate_energies.
• onee - The optional one-electron integral matrix whose elements are of type float64 or complex128, which is only required for calculate_energies.
• twoe - The optional two-electron integral tensor in physicists’ ordering whose elements are of type float64 or complex128, which is only required for calculate_energies. Either this or py_get_jk must be specified, but not both.
• py_get_jk - An optional Python function callable on a density matrix $\mathbf{D}$ to calculate the corresponding $\mathbf{J}$ and $\mathbf{K}$ matrices by contracting with appropriate two-electron integrals calculated on-the-fly, which is only required for calculate_energies. Either this or twoe must be specified, but not both. Python type: Callable[[numpy.2darray[float] | numpy.2darray[complex]], tuple[numpy.2darray[float], numpy.2darray[float]] | tuple[numpy.2darray[complex], numpy.2darray[complex]]] | None.
• thresh_offdiag - The optional threshold for identifying non-zero off-diagonal elements in Löwdin pairing, which is required for calculate_energies and calculate_density_matrices.
• thresh_zeroov - The optional threshold for identifying non-zero overlaps in Löwdin pairing, which is required for calculate_energies and calculate_density_matrices.

Returns

The result will be returned as a tuple where the first item is a list of the labels of the subspaces used for projection, and the second item is an object containing

• the Slater determinant basis,
• the linear combination coefficients as a two-dimensional array with each column corresponding to one projected state,
• the energies of the projected states if requested, or NaN if not, and
• the density matrices of the projected states if requested, or None if not.