Function rep_analyse_slater_determinant

pub fn rep_analyse_slater_determinant(
    py: Python<'_>,
    inp_sym: PathBuf,
    pydet: PySlaterDeterminant,
    pybaos: Vec<PyBasisAngularOrder>,
    integrality_threshold: f64,
    linear_independence_threshold: f64,
    use_magnetic_group: Option<MagneticSymmetryAnalysisKind>,
    use_double_group: bool,
    use_cayley_table: bool,
    symmetry_transformation_kind: SymmetryTransformationKind,
    eigenvalue_comparison_mode: EigenvalueComparisonMode,
    sao: PyArray2RC<'_>,
    sao_h: Option<PyArray2RC<'_>>,
    sao_spatial_4c: Option<PyArray4RC<'_>>,
    sao_spatial_4c_h: Option<PyArray4RC<'_>>,
    analyse_mo_symmetries: bool,
    analyse_mo_symmetry_projections: bool,
    analyse_mo_mirror_parities: bool,
    analyse_density_symmetries: bool,
    write_overlap_eigenvalues: bool,
    write_character_table: bool,
    infinite_order_to_finite: Option<u32>,
    angular_function_integrality_threshold: f64,
    angular_function_linear_independence_threshold: f64,
    angular_function_max_angular_momentum: u32,
) -> PyResult<PySlaterDeterminantRepAnalysisResult>

Python-exposed function to perform representation symmetry analysis for real and complex Slater determinants and log the result via the qsym2-output logger at the INFO level.

If symmetry_transformation_kind includes spin transformation, the provided determinant will be augmented to generalised spin constraint automatically.

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 representation analysis.
• pydet - A Python-exposed Slater determinant whose coefficients are of type float64 or complex128.
• pybaos - Python-exposed structures containing basis angular order information, one for each explicit component per coefficient matrix.
• integrality_threshold - The threshold for verifying if subspace multiplicities are integral.
• linear_independence_threshold - The threshold for determining the linear independence subspace via the non-zero eigenvalues of the orbit overlap 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.
• use_cayley_table - A boolean indicating if the Cayley table for the group, if available, should be used to speed up the calculation of orbit overlap matrices.
• symmetry_transformation_kind - An enumerated type indicating the type of symmetry transformations to be performed on the origin determinant to generate the orbit. If this contains spin transformation, the determinant will be augmented to generalised spin constraint automatically.
• eigenvalue_comparison_mode - An enumerated type indicating the mode of comparison of orbit overlap eigenvalues with the specified linear_independence_threshold.
• sao - The atomic-orbital overlap matrix whose elements are of type float64 or complex128.
• 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.
• sao_spatial_4c - The optional atomic-orbital four-centre overlap matrix whose elements are of type float64 or complex128.
• sao_spatial_4c_h - The optional complex-symmetric atomic-orbital four-centre overlap matrix whose elements are of type float64 or complex128. This is required if antiunitary symmetry operations are involved.
• analyse_mo_symmetries - A boolean indicating if the symmetries of individual molecular orbitals are to be analysed.
• analyse_mo_symmetry_projections - A boolean indicating if the symmetry projections of individual molecular orbitals are to be analysed.
• analyse_mo_mirror_parities - A boolean indicating if the mirror parities of individual molecular orbitals are to be printed.
• analyse_density_symmetries - A boolean indicating if the symmetries of densities are to be analysed.
• write_overlap_eigenvalues - A boolean indicating if the eigenvalues of the determinant orbit overlap matrix are to be written to the output.
• 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.
• angular_function_integrality_threshold - The threshold for verifying if subspace multiplicities are integral for the symmetry analysis of angular functions.
• angular_function_linear_independence_threshold - The threshold for determining the linear independence subspace via the non-zero eigenvalues of the orbit overlap matrix for the symmetry analysis of angular functions.
• angular_function_max_angular_momentum - The maximum angular momentum order to be used in angular function symmetry analysis.

Returns

A Python-exposed PySlaterDeterminantRepAnalysisResult structure containing the results of the representation analysis.