qsym2::drivers

Trait QSym2Driver

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pub trait QSym2Driver {
    type Params;
    type Outcome;

    // Required methods
    fn run(&mut self) -> Result<(), Error>;
    fn result(&self) -> Result<&Self::Outcome, Error>;
}
Expand description

Trait defining behaviours of QSym2 drivers.

Required Associated Types§

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type Params

The type of the parameter structure controlling the driver.

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type Outcome

The type of the successful outcome when executing the driver.

Required Methods§

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fn run(&mut self) -> Result<(), Error>

Executes the driver and stores the result internally.

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fn result(&self) -> Result<&Self::Outcome, Error>

Returns the result of the driver execution.

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impl QSym2Driver for SymmetryGroupDetectionDriver<'_>

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type Params = SymmetryGroupDetectionParams

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type Outcome = SymmetryGroupDetectionResult

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impl<'a> QSym2Driver for QChemSlaterDeterminantH5Driver<'a, f64>

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type Params = SlaterDeterminantRepAnalysisParams<f64>

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type Outcome = Vec<(String, String)>

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impl<'a> QSym2Driver for QChemSlaterDeterminantH5SinglePointDriver<'a, MagneticRepresentedSymmetryGroup, f64>

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type Params = SlaterDeterminantRepAnalysisParams<f64>

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type Outcome = (Symmetry, Result<<<MagneticRepresentedGroup<SymmetryOperation, UnitaryRepresentedGroup<SymmetryOperation, MullikenIrrepSymbol, SymmetryClassSymbol<SymmetryOperation>>, MullikenIrcorepSymbol> as CharacterProperties>::CharTab as SubspaceDecomposable<f64>>::Decomposition, String>)

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impl<'a> QSym2Driver for QChemSlaterDeterminantH5SinglePointDriver<'a, UnitaryRepresentedSymmetryGroup, f64>

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type Params = SlaterDeterminantRepAnalysisParams<f64>

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type Outcome = (Symmetry, Result<<<UnitaryRepresentedGroup<SymmetryOperation, MullikenIrrepSymbol, SymmetryClassSymbol<SymmetryOperation>> as CharacterProperties>::CharTab as SubspaceDecomposable<f64>>::Decomposition, String>)

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impl<'a> QSym2Driver for MoleculeSymmetrisationBootstrapDriver<'a>

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type Params = MoleculeSymmetrisationBootstrapParams

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type Outcome = MoleculeSymmetrisationBootstrapResult<'a>

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impl<'a> QSym2Driver for DensityProjectionDriver<'a, UnitaryRepresentedSymmetryGroup, f64>

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type Params = DensityProjectionParams

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type Outcome = DensityProjectionResult<'a, UnitaryRepresentedGroup<SymmetryOperation, MullikenIrrepSymbol, SymmetryClassSymbol<SymmetryOperation>>, f64>

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impl<'a> QSym2Driver for DensityProjectionDriver<'a, UnitaryRepresentedSymmetryGroup, Complex<f64>>

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type Params = DensityProjectionParams

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type Outcome = DensityProjectionResult<'a, UnitaryRepresentedGroup<SymmetryOperation, MullikenIrrepSymbol, SymmetryClassSymbol<SymmetryOperation>>, Complex<f64>>

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impl<'a> QSym2Driver for SlaterDeterminantProjectionDriver<'a, UnitaryRepresentedSymmetryGroup, f64, SpinConstraint>

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type Params = SlaterDeterminantProjectionParams

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type Outcome = SlaterDeterminantProjectionResult<'a, UnitaryRepresentedGroup<SymmetryOperation, MullikenIrrepSymbol, SymmetryClassSymbol<SymmetryOperation>>, f64, SpinConstraint>

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impl<'a> QSym2Driver for SlaterDeterminantProjectionDriver<'a, UnitaryRepresentedSymmetryGroup, Complex<f64>, SpinConstraint>

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type Params = SlaterDeterminantProjectionParams

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type Outcome = SlaterDeterminantProjectionResult<'a, UnitaryRepresentedGroup<SymmetryOperation, MullikenIrrepSymbol, SymmetryClassSymbol<SymmetryOperation>>, Complex<f64>, SpinConstraint>

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impl<'a> QSym2Driver for SlaterDeterminantProjectionDriver<'a, UnitaryRepresentedSymmetryGroup, Complex<f64>, SpinOrbitCoupled>

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type Params = SlaterDeterminantProjectionParams

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type Outcome = SlaterDeterminantProjectionResult<'a, UnitaryRepresentedGroup<SymmetryOperation, MullikenIrrepSymbol, SymmetryClassSymbol<SymmetryOperation>>, Complex<f64>, SpinOrbitCoupled>

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impl<'a> QSym2Driver for DensityRepAnalysisDriver<'a, MagneticRepresentedSymmetryGroup, f64>

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type Params = DensityRepAnalysisParams<f64>

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type Outcome = DensityRepAnalysisResult<'a, MagneticRepresentedGroup<SymmetryOperation, UnitaryRepresentedGroup<SymmetryOperation, MullikenIrrepSymbol, SymmetryClassSymbol<SymmetryOperation>>, MullikenIrcorepSymbol>, f64>

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impl<'a> QSym2Driver for DensityRepAnalysisDriver<'a, MagneticRepresentedSymmetryGroup, Complex<f64>>

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type Params = DensityRepAnalysisParams<f64>

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type Outcome = DensityRepAnalysisResult<'a, MagneticRepresentedGroup<SymmetryOperation, UnitaryRepresentedGroup<SymmetryOperation, MullikenIrrepSymbol, SymmetryClassSymbol<SymmetryOperation>>, MullikenIrcorepSymbol>, Complex<f64>>

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impl<'a> QSym2Driver for DensityRepAnalysisDriver<'a, UnitaryRepresentedSymmetryGroup, f64>

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type Params = DensityRepAnalysisParams<f64>

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type Outcome = DensityRepAnalysisResult<'a, UnitaryRepresentedGroup<SymmetryOperation, MullikenIrrepSymbol, SymmetryClassSymbol<SymmetryOperation>>, f64>

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impl<'a> QSym2Driver for DensityRepAnalysisDriver<'a, UnitaryRepresentedSymmetryGroup, Complex<f64>>

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type Params = DensityRepAnalysisParams<f64>

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type Outcome = DensityRepAnalysisResult<'a, UnitaryRepresentedGroup<SymmetryOperation, MullikenIrrepSymbol, SymmetryClassSymbol<SymmetryOperation>>, Complex<f64>>

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impl<'a> QSym2Driver for MultiDeterminantRepAnalysisDriver<'a, MagneticRepresentedSymmetryGroup, f64, EagerBasis<SlaterDeterminant<'a, f64, SpinConstraint>>, SpinConstraint>

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type Params = MultiDeterminantRepAnalysisParams<f64>

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type Outcome = MultiDeterminantRepAnalysisResult<'a, MagneticRepresentedGroup<SymmetryOperation, UnitaryRepresentedGroup<SymmetryOperation, MullikenIrrepSymbol, SymmetryClassSymbol<SymmetryOperation>>, MullikenIrcorepSymbol>, f64, EagerBasis<SlaterDeterminant<'a, f64, SpinConstraint>>, SpinConstraint>

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impl<'a> QSym2Driver for MultiDeterminantRepAnalysisDriver<'a, MagneticRepresentedSymmetryGroup, f64, OrbitBasis<'a, MagneticRepresentedSymmetryGroup, SlaterDeterminant<'a, f64, SpinConstraint>>, SpinConstraint>

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type Params = MultiDeterminantRepAnalysisParams<f64>

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type Outcome = MultiDeterminantRepAnalysisResult<'a, MagneticRepresentedGroup<SymmetryOperation, UnitaryRepresentedGroup<SymmetryOperation, MullikenIrrepSymbol, SymmetryClassSymbol<SymmetryOperation>>, MullikenIrcorepSymbol>, f64, OrbitBasis<'a, MagneticRepresentedGroup<SymmetryOperation, UnitaryRepresentedGroup<SymmetryOperation, MullikenIrrepSymbol, SymmetryClassSymbol<SymmetryOperation>>, MullikenIrcorepSymbol>, SlaterDeterminant<'a, f64, SpinConstraint>>, SpinConstraint>

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impl<'a> QSym2Driver for MultiDeterminantRepAnalysisDriver<'a, MagneticRepresentedSymmetryGroup, Complex<f64>, EagerBasis<SlaterDeterminant<'a, Complex<f64>, SpinConstraint>>, SpinConstraint>

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type Params = MultiDeterminantRepAnalysisParams<f64>

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type Outcome = MultiDeterminantRepAnalysisResult<'a, MagneticRepresentedGroup<SymmetryOperation, UnitaryRepresentedGroup<SymmetryOperation, MullikenIrrepSymbol, SymmetryClassSymbol<SymmetryOperation>>, MullikenIrcorepSymbol>, Complex<f64>, EagerBasis<SlaterDeterminant<'a, Complex<f64>, SpinConstraint>>, SpinConstraint>

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impl<'a> QSym2Driver for MultiDeterminantRepAnalysisDriver<'a, MagneticRepresentedSymmetryGroup, Complex<f64>, EagerBasis<SlaterDeterminant<'a, Complex<f64>, SpinOrbitCoupled>>, SpinOrbitCoupled>

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type Params = MultiDeterminantRepAnalysisParams<f64>

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type Outcome = MultiDeterminantRepAnalysisResult<'a, MagneticRepresentedGroup<SymmetryOperation, UnitaryRepresentedGroup<SymmetryOperation, MullikenIrrepSymbol, SymmetryClassSymbol<SymmetryOperation>>, MullikenIrcorepSymbol>, Complex<f64>, EagerBasis<SlaterDeterminant<'a, Complex<f64>, SpinOrbitCoupled>>, SpinOrbitCoupled>

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impl<'a> QSym2Driver for MultiDeterminantRepAnalysisDriver<'a, MagneticRepresentedSymmetryGroup, Complex<f64>, OrbitBasis<'a, MagneticRepresentedSymmetryGroup, SlaterDeterminant<'a, Complex<f64>, SpinConstraint>>, SpinConstraint>

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type Params = MultiDeterminantRepAnalysisParams<f64>

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type Outcome = MultiDeterminantRepAnalysisResult<'a, MagneticRepresentedGroup<SymmetryOperation, UnitaryRepresentedGroup<SymmetryOperation, MullikenIrrepSymbol, SymmetryClassSymbol<SymmetryOperation>>, MullikenIrcorepSymbol>, Complex<f64>, OrbitBasis<'a, MagneticRepresentedGroup<SymmetryOperation, UnitaryRepresentedGroup<SymmetryOperation, MullikenIrrepSymbol, SymmetryClassSymbol<SymmetryOperation>>, MullikenIrcorepSymbol>, SlaterDeterminant<'a, Complex<f64>, SpinConstraint>>, SpinConstraint>

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impl<'a> QSym2Driver for MultiDeterminantRepAnalysisDriver<'a, MagneticRepresentedSymmetryGroup, Complex<f64>, OrbitBasis<'a, MagneticRepresentedSymmetryGroup, SlaterDeterminant<'a, Complex<f64>, SpinOrbitCoupled>>, SpinOrbitCoupled>

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type Params = MultiDeterminantRepAnalysisParams<f64>

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type Outcome = MultiDeterminantRepAnalysisResult<'a, MagneticRepresentedGroup<SymmetryOperation, UnitaryRepresentedGroup<SymmetryOperation, MullikenIrrepSymbol, SymmetryClassSymbol<SymmetryOperation>>, MullikenIrcorepSymbol>, Complex<f64>, OrbitBasis<'a, MagneticRepresentedGroup<SymmetryOperation, UnitaryRepresentedGroup<SymmetryOperation, MullikenIrrepSymbol, SymmetryClassSymbol<SymmetryOperation>>, MullikenIrcorepSymbol>, SlaterDeterminant<'a, Complex<f64>, SpinOrbitCoupled>>, SpinOrbitCoupled>

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impl<'a> QSym2Driver for MultiDeterminantRepAnalysisDriver<'a, UnitaryRepresentedSymmetryGroup, f64, EagerBasis<SlaterDeterminant<'a, f64, SpinConstraint>>, SpinConstraint>

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type Params = MultiDeterminantRepAnalysisParams<f64>

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type Outcome = MultiDeterminantRepAnalysisResult<'a, UnitaryRepresentedGroup<SymmetryOperation, MullikenIrrepSymbol, SymmetryClassSymbol<SymmetryOperation>>, f64, EagerBasis<SlaterDeterminant<'a, f64, SpinConstraint>>, SpinConstraint>

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impl<'a> QSym2Driver for MultiDeterminantRepAnalysisDriver<'a, UnitaryRepresentedSymmetryGroup, f64, OrbitBasis<'a, UnitaryRepresentedSymmetryGroup, SlaterDeterminant<'a, f64, SpinConstraint>>, SpinConstraint>

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type Params = MultiDeterminantRepAnalysisParams<f64>

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type Outcome = MultiDeterminantRepAnalysisResult<'a, UnitaryRepresentedGroup<SymmetryOperation, MullikenIrrepSymbol, SymmetryClassSymbol<SymmetryOperation>>, f64, OrbitBasis<'a, UnitaryRepresentedGroup<SymmetryOperation, MullikenIrrepSymbol, SymmetryClassSymbol<SymmetryOperation>>, SlaterDeterminant<'a, f64, SpinConstraint>>, SpinConstraint>

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impl<'a> QSym2Driver for MultiDeterminantRepAnalysisDriver<'a, UnitaryRepresentedSymmetryGroup, Complex<f64>, EagerBasis<SlaterDeterminant<'a, Complex<f64>, SpinConstraint>>, SpinConstraint>

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type Params = MultiDeterminantRepAnalysisParams<f64>

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type Outcome = MultiDeterminantRepAnalysisResult<'a, UnitaryRepresentedGroup<SymmetryOperation, MullikenIrrepSymbol, SymmetryClassSymbol<SymmetryOperation>>, Complex<f64>, EagerBasis<SlaterDeterminant<'a, Complex<f64>, SpinConstraint>>, SpinConstraint>

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impl<'a> QSym2Driver for MultiDeterminantRepAnalysisDriver<'a, UnitaryRepresentedSymmetryGroup, Complex<f64>, EagerBasis<SlaterDeterminant<'a, Complex<f64>, SpinOrbitCoupled>>, SpinOrbitCoupled>

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type Params = MultiDeterminantRepAnalysisParams<f64>

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type Outcome = MultiDeterminantRepAnalysisResult<'a, UnitaryRepresentedGroup<SymmetryOperation, MullikenIrrepSymbol, SymmetryClassSymbol<SymmetryOperation>>, Complex<f64>, EagerBasis<SlaterDeterminant<'a, Complex<f64>, SpinOrbitCoupled>>, SpinOrbitCoupled>

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impl<'a> QSym2Driver for MultiDeterminantRepAnalysisDriver<'a, UnitaryRepresentedSymmetryGroup, Complex<f64>, OrbitBasis<'a, UnitaryRepresentedSymmetryGroup, SlaterDeterminant<'a, Complex<f64>, SpinConstraint>>, SpinConstraint>

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type Params = MultiDeterminantRepAnalysisParams<f64>

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type Outcome = MultiDeterminantRepAnalysisResult<'a, UnitaryRepresentedGroup<SymmetryOperation, MullikenIrrepSymbol, SymmetryClassSymbol<SymmetryOperation>>, Complex<f64>, OrbitBasis<'a, UnitaryRepresentedGroup<SymmetryOperation, MullikenIrrepSymbol, SymmetryClassSymbol<SymmetryOperation>>, SlaterDeterminant<'a, Complex<f64>, SpinConstraint>>, SpinConstraint>

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impl<'a> QSym2Driver for MultiDeterminantRepAnalysisDriver<'a, UnitaryRepresentedSymmetryGroup, Complex<f64>, OrbitBasis<'a, UnitaryRepresentedSymmetryGroup, SlaterDeterminant<'a, Complex<f64>, SpinOrbitCoupled>>, SpinOrbitCoupled>

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type Params = MultiDeterminantRepAnalysisParams<f64>

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type Outcome = MultiDeterminantRepAnalysisResult<'a, UnitaryRepresentedGroup<SymmetryOperation, MullikenIrrepSymbol, SymmetryClassSymbol<SymmetryOperation>>, Complex<f64>, OrbitBasis<'a, UnitaryRepresentedGroup<SymmetryOperation, MullikenIrrepSymbol, SymmetryClassSymbol<SymmetryOperation>>, SlaterDeterminant<'a, Complex<f64>, SpinOrbitCoupled>>, SpinOrbitCoupled>

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impl<'a> QSym2Driver for SlaterDeterminantRepAnalysisDriver<'a, MagneticRepresentedSymmetryGroup, f64, SpinConstraint>

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type Params = SlaterDeterminantRepAnalysisParams<f64>

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type Outcome = SlaterDeterminantRepAnalysisResult<'a, MagneticRepresentedGroup<SymmetryOperation, UnitaryRepresentedGroup<SymmetryOperation, MullikenIrrepSymbol, SymmetryClassSymbol<SymmetryOperation>>, MullikenIrcorepSymbol>, f64, SpinConstraint>

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impl<'a> QSym2Driver for SlaterDeterminantRepAnalysisDriver<'a, MagneticRepresentedSymmetryGroup, Complex<f64>, SpinConstraint>

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type Params = SlaterDeterminantRepAnalysisParams<f64>

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type Outcome = SlaterDeterminantRepAnalysisResult<'a, MagneticRepresentedGroup<SymmetryOperation, UnitaryRepresentedGroup<SymmetryOperation, MullikenIrrepSymbol, SymmetryClassSymbol<SymmetryOperation>>, MullikenIrcorepSymbol>, Complex<f64>, SpinConstraint>

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impl<'a> QSym2Driver for SlaterDeterminantRepAnalysisDriver<'a, MagneticRepresentedSymmetryGroup, Complex<f64>, SpinOrbitCoupled>

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type Params = SlaterDeterminantRepAnalysisParams<f64>

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type Outcome = SlaterDeterminantRepAnalysisResult<'a, MagneticRepresentedGroup<SymmetryOperation, UnitaryRepresentedGroup<SymmetryOperation, MullikenIrrepSymbol, SymmetryClassSymbol<SymmetryOperation>>, MullikenIrcorepSymbol>, Complex<f64>, SpinOrbitCoupled>

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impl<'a> QSym2Driver for SlaterDeterminantRepAnalysisDriver<'a, UnitaryRepresentedSymmetryGroup, f64, SpinConstraint>

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type Params = SlaterDeterminantRepAnalysisParams<f64>

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type Outcome = SlaterDeterminantRepAnalysisResult<'a, UnitaryRepresentedGroup<SymmetryOperation, MullikenIrrepSymbol, SymmetryClassSymbol<SymmetryOperation>>, f64, SpinConstraint>

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impl<'a> QSym2Driver for SlaterDeterminantRepAnalysisDriver<'a, UnitaryRepresentedSymmetryGroup, Complex<f64>, SpinConstraint>

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type Params = SlaterDeterminantRepAnalysisParams<f64>

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type Outcome = SlaterDeterminantRepAnalysisResult<'a, UnitaryRepresentedGroup<SymmetryOperation, MullikenIrrepSymbol, SymmetryClassSymbol<SymmetryOperation>>, Complex<f64>, SpinConstraint>

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impl<'a> QSym2Driver for SlaterDeterminantRepAnalysisDriver<'a, UnitaryRepresentedSymmetryGroup, Complex<f64>, SpinOrbitCoupled>

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type Params = SlaterDeterminantRepAnalysisParams<f64>

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type Outcome = SlaterDeterminantRepAnalysisResult<'a, UnitaryRepresentedGroup<SymmetryOperation, MullikenIrrepSymbol, SymmetryClassSymbol<SymmetryOperation>>, Complex<f64>, SpinOrbitCoupled>

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impl<'a> QSym2Driver for VibrationalCoordinateRepAnalysisDriver<'a, MagneticRepresentedSymmetryGroup, f64>

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type Params = VibrationalCoordinateRepAnalysisParams<f64>

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type Outcome = VibrationalCoordinateRepAnalysisResult<'a, MagneticRepresentedGroup<SymmetryOperation, UnitaryRepresentedGroup<SymmetryOperation, MullikenIrrepSymbol, SymmetryClassSymbol<SymmetryOperation>>, MullikenIrcorepSymbol>, f64>

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impl<'a> QSym2Driver for VibrationalCoordinateRepAnalysisDriver<'a, MagneticRepresentedSymmetryGroup, Complex<f64>>

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type Params = VibrationalCoordinateRepAnalysisParams<f64>

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type Outcome = VibrationalCoordinateRepAnalysisResult<'a, MagneticRepresentedGroup<SymmetryOperation, UnitaryRepresentedGroup<SymmetryOperation, MullikenIrrepSymbol, SymmetryClassSymbol<SymmetryOperation>>, MullikenIrcorepSymbol>, Complex<f64>>

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impl<'a> QSym2Driver for VibrationalCoordinateRepAnalysisDriver<'a, UnitaryRepresentedSymmetryGroup, f64>

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type Params = VibrationalCoordinateRepAnalysisParams<f64>

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type Outcome = VibrationalCoordinateRepAnalysisResult<'a, UnitaryRepresentedGroup<SymmetryOperation, MullikenIrrepSymbol, SymmetryClassSymbol<SymmetryOperation>>, f64>

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impl<'a> QSym2Driver for VibrationalCoordinateRepAnalysisDriver<'a, UnitaryRepresentedSymmetryGroup, Complex<f64>>

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type Params = VibrationalCoordinateRepAnalysisParams<f64>

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type Outcome = VibrationalCoordinateRepAnalysisResult<'a, UnitaryRepresentedGroup<SymmetryOperation, MullikenIrrepSymbol, SymmetryClassSymbol<SymmetryOperation>>, Complex<f64>>

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impl<'a, F> QSym2Driver for RealSpaceFunctionRepAnalysisDriver<'a, MagneticRepresentedSymmetryGroup, f64, F>
where F: Clone + Sync + Send + Fn(&Point3<f64>) -> f64,

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type Params = RealSpaceFunctionRepAnalysisParams<f64>

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type Outcome = RealSpaceFunctionRepAnalysisResult<'a, MagneticRepresentedGroup<SymmetryOperation, UnitaryRepresentedGroup<SymmetryOperation, MullikenIrrepSymbol, SymmetryClassSymbol<SymmetryOperation>>, MullikenIrcorepSymbol>, f64, F>

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impl<'a, F> QSym2Driver for RealSpaceFunctionRepAnalysisDriver<'a, MagneticRepresentedSymmetryGroup, Complex<f64>, F>
where F: Clone + Sync + Send + Fn(&Point3<f64>) -> Complex<f64>,

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type Params = RealSpaceFunctionRepAnalysisParams<f64>

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type Outcome = RealSpaceFunctionRepAnalysisResult<'a, MagneticRepresentedGroup<SymmetryOperation, UnitaryRepresentedGroup<SymmetryOperation, MullikenIrrepSymbol, SymmetryClassSymbol<SymmetryOperation>>, MullikenIrcorepSymbol>, Complex<f64>, F>

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impl<'a, F> QSym2Driver for RealSpaceFunctionRepAnalysisDriver<'a, UnitaryRepresentedSymmetryGroup, f64, F>
where F: Clone + Sync + Send + Fn(&Point3<f64>) -> f64,

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type Params = RealSpaceFunctionRepAnalysisParams<f64>

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type Outcome = RealSpaceFunctionRepAnalysisResult<'a, UnitaryRepresentedGroup<SymmetryOperation, MullikenIrrepSymbol, SymmetryClassSymbol<SymmetryOperation>>, f64, F>

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impl<'a, F> QSym2Driver for RealSpaceFunctionRepAnalysisDriver<'a, UnitaryRepresentedSymmetryGroup, Complex<f64>, F>
where F: Clone + Sync + Send + Fn(&Point3<f64>) -> Complex<f64>,

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type Params = RealSpaceFunctionRepAnalysisParams<f64>

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type Outcome = RealSpaceFunctionRepAnalysisResult<'a, UnitaryRepresentedGroup<SymmetryOperation, MullikenIrrepSymbol, SymmetryClassSymbol<SymmetryOperation>>, Complex<f64>, F>