Struct qsym2 :: interfaces :: binaries :: BinariesSlaterDeterminantSourceBuilder Copy item path

impl BinariesSlaterDeterminantSourceBuilder

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

Path to an XYZ file containing the molecular geometry.

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

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

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.

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

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

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

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

pub fn bao(&mut self, value: InputBasisAngularOrder) -> &mut Self

Specification of basis angular order information.

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

Specification of spin constraint.

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

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

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

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

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

Builds a new BinariesSlaterDeterminantSource.

§Errors

If a required field has not been initialized.

Trait Implementations§

impl Clone for BinariesSlaterDeterminantSourceBuilder

fn clone(&self) -> BinariesSlaterDeterminantSourceBuilder

Returns a copy of the value. Read more

1.0.0 · source§

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

Performs copy-assignment from source. Read more

impl Default for BinariesSlaterDeterminantSourceBuilder

fn default() -> Self

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

Auto Trait Implementations§

impl UnwindSafe for BinariesSlaterDeterminantSourceBuilder

Blanket Implementations§

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