qsym2::interfaces::binaries

Struct BinariesSlaterDeterminantSourceBuilder

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pub struct BinariesSlaterDeterminantSourceBuilder { /* private fields */ }
Expand description

Builder for BinariesSlaterDeterminantSource.

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impl BinariesSlaterDeterminantSourceBuilder

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pub fn xyz(&mut self, value: PathBuf) -> &mut Self

Path to an XYZ file containing the molecular geometry.

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pub fn sao(&mut self, value: PathBuf) -> &mut Self

Path to a binary file containing the two-centre atomic-orbital spatial overlap matrix.

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pub fn sao_4c(&mut self, value: Option<PathBuf>) -> &mut Self

Optional path to a binary file containing the four-centre atomic-orbital spatial overlap matrix. This is only required for density symmetry analysis.

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pub fn coefficients(&mut self, value: Vec<PathBuf>) -> &mut Self

Paths to binary files containing molecular-orbital coefficient matrices for different spin spaces.

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pub fn occupations(&mut self, value: Vec<PathBuf>) -> &mut Self

Paths to binary files containing occupation numbers for the molecular orbitals.

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pub fn baos(&mut self, value: Vec<InputBasisAngularOrder>) -> &mut Self

Specifications of basis angular order information, one for each explicit component per coefficient matrix.

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pub fn spin_constraint(&mut self, value: SpinConstraint) -> &mut Self

Specification of spin constraint.

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pub fn matrix_order(&mut self, value: MatrixOrder) -> &mut Self

Specification of the order matrix elements are packed in binary files.

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pub fn byte_order(&mut self, value: ByteOrder) -> &mut Self

Specification of the byte order numerical values are stored in binary files.

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pub fn build( &self, ) -> Result<BinariesSlaterDeterminantSource, BinariesSlaterDeterminantSourceBuilderError>

Builds a new BinariesSlaterDeterminantSource.

§Errors

If a required field has not been initialized.

Trait Implementations§

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impl Clone for BinariesSlaterDeterminantSourceBuilder

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fn clone(&self) -> BinariesSlaterDeterminantSourceBuilder

Returns a duplicate 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 Default for BinariesSlaterDeterminantSourceBuilder

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fn default() -> Self

Returns the “default value” for a type. Read more

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