Struct qsym2::drivers::representation_analysis::slater_determinant::SlaterDeterminantRepAnalysisParams

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pub struct SlaterDeterminantRepAnalysisParams<T: From<f64>> {
Show 13 fields
    pub integrality_threshold: T,
    pub linear_independence_threshold: T,
    pub analyse_mo_symmetries: bool,
    pub analyse_mo_mirror_parities: bool,
    pub analyse_density_symmetries: bool,
    pub use_magnetic_group: Option<MagneticSymmetryAnalysisKind>,
    pub use_double_group: bool,
    pub use_cayley_table: bool,
    pub symmetry_transformation_kind: SymmetryTransformationKind,
    pub write_character_table: Option<CharacterTableDisplay>,
    pub write_overlap_eigenvalues: bool,
    pub eigenvalue_comparison_mode: EigenvalueComparisonMode,
    pub infinite_order_to_finite: Option<u32>,

}
Expand description

Structure containing control parameters for Slater determinant representation analysis.

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§integrality_threshold: T

Threshold for checking if subspace multiplicities are integral.

§linear_independence_threshold: T

Threshold for determining zero eigenvalues in the orbit overlap matrix.

§analyse_mo_symmetries: bool

Boolean indicating if molecular orbital symmetries are to be analysed alongside the overall determinantal symmetry.

§analyse_mo_mirror_parities: bool

Boolean indicating if molecular orbital mirror parities are to be analysed alongside molecular orbital symmetries.

§analyse_density_symmetries: bool

Boolean indicating if density symmetries are to be analysed alongside wavefunction symmetries for this determinant.

§use_magnetic_group: Option<MagneticSymmetryAnalysisKind>

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: bool

Boolean indicating if the double group is to be used for symmetry analysis.

§use_cayley_table: bool

Boolean indicating if the Cayley table of the group, if available, should be used to speed up the computation of orbit overlap matrices.

§symmetry_transformation_kind: SymmetryTransformationKind

The kind of symmetry transformation to be applied on the reference determinant to generate the orbit for symmetry analysis.

§write_character_table: Option<CharacterTableDisplay>

Option indicating if the character table of the group used for symmetry analysis is to be printed out.

§write_overlap_eigenvalues: bool

Boolean indicating if the eigenvalues of the orbit overlap matrix are to be printed out.

§eigenvalue_comparison_mode: EigenvalueComparisonMode

The comparison mode for filtering out orbit overlap eigenvalues.

§infinite_order_to_finite: Option<u32>

The finite order to which any infinite-order symmetry element is reduced, so that a finite subgroup of an infinite group can be used for the symmetry analysis.

Implementations§

Trait Implementations§

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impl<T: Clone + From<f64>> Clone for SlaterDeterminantRepAnalysisParams<T>

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fn clone(&self) -> SlaterDeterminantRepAnalysisParams<T>

Returns a copy of the value. Read more
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fn clone_from(&mut self, source: &Self)

Performs copy-assignment from source. Read more
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impl<T: Debug + From<f64>> Debug for SlaterDeterminantRepAnalysisParams<T>

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fn fmt(&self, f: &mut Formatter<'_>) -> Result

Formats the value using the given formatter. Read more
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impl Default for SlaterDeterminantRepAnalysisParams<f64>

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fn default() -> Self

Returns the “default value” for a type. Read more
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impl<'de, T> Deserialize<'de> for SlaterDeterminantRepAnalysisParams<T>
where T: Deserialize<'de> + From<f64>,

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fn deserialize<__D>(__deserializer: __D) -> Result<Self, __D::Error>
where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer. Read more
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impl<T> Display for SlaterDeterminantRepAnalysisParams<T>
where T: From<f64> + LowerExp + Debug,

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fn fmt(&self, f: &mut Formatter<'_>) -> Result

Formats the value using the given formatter. Read more
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impl<T> Serialize for SlaterDeterminantRepAnalysisParams<T>
where T: Serialize + From<f64>,

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fn serialize<__S>(&self, __serializer: __S) -> Result<__S::Ok, __S::Error>
where __S: Serializer,

Serialize this value into the given Serde serializer. Read more

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