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BinariesSlaterDeterminantSource

qsym2::interfaces::binaries

Struct BinariesSlaterDeterminantSource 

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pub struct BinariesSlaterDeterminantSource {
    pub xyz: PathBuf,
    pub sao: PathBuf,
    pub sao_4c: Option<PathBuf>,
    pub coefficients: Vec<PathBuf>,
    pub occupations: Vec<PathBuf>,
    pub baos: Vec<InputBasisAngularOrder>,
    pub spin_constraint: SpinConstraint,
    pub matrix_order: MatrixOrder,
    pub byte_order: ByteOrder,
}
Expand description

Serialisable/deserialisable structure containing control parameters for acquiring Slater determinant(s) from a custom specification.

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§xyz: PathBuf

Path to an XYZ file containing the molecular geometry.

§sao: PathBuf

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

§sao_4c: Option<PathBuf>

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

§coefficients: Vec<PathBuf>

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

§occupations: Vec<PathBuf>

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

§baos: Vec<InputBasisAngularOrder>

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

§spin_constraint: SpinConstraint

Specification of spin constraint.

§matrix_order: MatrixOrder

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

§byte_order: ByteOrder

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

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impl BinariesSlaterDeterminantSource

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pub fn builder() -> BinariesSlaterDeterminantSourceBuilder

Returns a builder to construct a structure for handling binaries Slater determinant source.

Trait Implementations§

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impl Clone for BinariesSlaterDeterminantSource

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fn clone(&self) -> BinariesSlaterDeterminantSource

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 BinariesSlaterDeterminantSource

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fn default() -> Self

Returns the “default value” for a type. Read more
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impl<'de> Deserialize<'de> for BinariesSlaterDeterminantSource

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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 Serialize for BinariesSlaterDeterminantSource

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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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