qsym2::drivers::projection::density

Struct DensityProjectionParams

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pub struct DensityProjectionParams {
    pub use_magnetic_group: Option<MagneticSymmetryAnalysisKind>,
    pub use_double_group: bool,
    pub write_character_table: Option<CharacterTableDisplay>,
    pub symmetry_transformation_kind: SymmetryTransformationKind,
    pub infinite_order_to_finite: Option<u32>,
    pub symbolic_projection_targets: Option<Vec<String>>,
    pub numeric_projection_targets: Option<Vec<usize>>,
}
Expand description

Structure containing control parameters for electron density projection.

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§use_magnetic_group: Option<MagneticSymmetryAnalysisKind>

Option indicating if the magnetic group is to be used for projection, and if so, whether unitary representations or unitary-antiunitary corepresentations should be used.

§use_double_group: bool

Boolean indicating if the double group is to be used for symmetry projection.

§write_character_table: Option<CharacterTableDisplay>

Option indicating if the character table of the group used for symmetry projection is to be printed out.

§symmetry_transformation_kind: SymmetryTransformationKind

The kind of symmetry transformation to be applied on the reference density to generate the orbit for symmetry projection.

§infinite_order_to_finite: Option<u32>

The finite order to which any infinite-order symmetry element is reduced, so that a finite subgroup of an infinite group can be used for the symmetry projection.

§symbolic_projection_targets: Option<Vec<String>>

The projection targets supplied symbolically.

§numeric_projection_targets: Option<Vec<usize>>

The projection targets supplied numerically, where each value gives the index of the projection subspace based on the group’s character table.

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Trait Implementations§

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impl Clone for DensityProjectionParams

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fn clone(&self) -> DensityProjectionParams

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 Debug for DensityProjectionParams

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fn fmt(&self, f: &mut Formatter<'_>) -> Result

Formats the value using the given formatter. Read more
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impl<'de> Deserialize<'de> for DensityProjectionParams

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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 Display for DensityProjectionParams

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fn fmt(&self, f: &mut Formatter<'_>) -> Result

Formats the value using the given formatter. Read more
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impl Serialize for DensityProjectionParams

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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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