Struct QChemSlaterDeterminantH5SinglePointDriver

pub struct QChemSlaterDeterminantH5SinglePointDriver<'a, G, T>
where
    G: SymmetryGroupProperties + Clone,
    G::CharTab: SubspaceDecomposable<T>,
    T: ComplexFloat + Lapack,
    <T as ComplexFloat>::Real: From<f64> + LowerExp + Debug,
{ /* private fields */ }

Driver to perform symmetry-group detection and representation analysis for a single-point calculation result in a Q-Chem’s qarchive.h5 file.

Implementations

impl<'a, G, T> QChemSlaterDeterminantH5SinglePointDriver<'a, G, T>

where G: SymmetryGroupProperties + Clone, G::CharTab: SubspaceDecomposable<T>, T: ComplexFloat + Lapack + H5Type, <T as ComplexFloat>::Real: From<f64> + LowerExp + Debug,

pub fn builder() -> QChemSlaterDeterminantH5SinglePointDriverBuilder<'a, G, T>

Returns a builder to construct a QChemSlaterDeterminantH5SinglePointDriver.

pub fn extract_molecule(&self) -> Result<Molecule, Error>

Extracts the molecular structure from the single-point H5 group.

pub fn extract_bao( &self, mol: &'a Molecule, ) -> Result<BasisAngularOrder<'a>, Error>

Extracts the basis angular order information from the single-point H5 group.

pub fn extract_sao(&self) -> Result<Array2<T>, Error>

Extracts the spatial atomic-orbital overlap matrix from the single-point H5 group.

Note that the overlap matrix in the HDF5 file uses lexicographic order for Cartesian functions. This is inconsistent with the conventional Q-Chem ordering used for molecular orbital coefficients. See Self::recompute_sao for a way to get the atomic-orbital overlap matrix with the consistent Cartesian ordering.

pub fn extract_basis_set( &self, mol: &'a Molecule, ) -> Result<BasisSet<f64, f64>, Error>

Extracts the full basis set information from the single-point H5 group.

pub fn recompute_sao(&self) -> Result<Array2<f64>, Error>

Recomputes the spatial atomic-orbital overlap matrix.

The overlap matrix stored in the H5 group unfortunately uses lexicographic order for Cartesian functions, which is inconsistent with that used in the coefficients. We thus recompute the overlap matrix from the basis set information using the conventional Q-Chem order for Cartesian functions.

impl<'a, G, T> QChemSlaterDeterminantH5SinglePointDriver<'a, G, T>

where G: SymmetryGroupProperties + Clone, G::CharTab: SubspaceDecomposable<T>, T: ComplexFloat + Lapack + H5Type, <T as ComplexFloat>::Real: From<f64> + LowerExp + Debug,

pub fn extract_determinant( &self, mol: &'a Molecule, bao: &'a BasisAngularOrder<'_>, threshold: <T as ComplexFloat>::Real, orbital_type: OrbitalType, ) -> Result<SlaterDeterminant<'a, T, SpinConstraint>, Error>

Extracts the Slater determinant from the single-point H5 group.

Arguments

• mol - The molecule to be associated with the extracted determinant.
• bao - The basis angular order information to be associated with the extracted determinant.
• threshold - The comparison threshold to be associated with the extracted determinant.

Returns

The extracted Slater determinant.

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

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

Performs symmetry-group detection and unitary-represented representation analysis.

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

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

Performs symmetry-group detection and magnetic-represented corepresentation analysis.

Trait Implementations

impl<'a, G, T> Clone for QChemSlaterDeterminantH5SinglePointDriver<'a, G, T>

where G: SymmetryGroupProperties + Clone + Clone, G::CharTab: SubspaceDecomposable<T> + Clone, T: ComplexFloat + Lapack + Clone, <T as ComplexFloat>::Real: From<f64> + LowerExp + Debug,

fn clone(&self) -> QChemSlaterDeterminantH5SinglePointDriver<'a, G, T>

Returns a copy of the value.

fn clone_from(&mut self, source: &Self)

Performs copy-assignment from source.

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

type Params = SlaterDeterminantRepAnalysisParams<f64>

The type of the parameter structure controlling the driver.

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

The type of the successful outcome when executing the driver.

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

Returns the result of the driver execution.

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

Executes the driver and stores the result internally.

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

type Params = SlaterDeterminantRepAnalysisParams<f64>

The type of the parameter structure controlling the driver.

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

The type of the successful outcome when executing the driver.

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

Returns the result of the driver execution.

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

Executes the driver and stores the result internally.