pub struct OneElectronResult {
pub overlap: Vec<f64>,
pub kinetic: Vec<f64>,
pub nuclear: Vec<f64>,
pub n_basis: usize,
pub used_gpu: bool,
pub backend: String,
pub note: String,
}Expand description
Result of GPU one-electron matrix computation.
Fields§
§overlap: Vec<f64>Overlap matrix S, row-major flat (N×N).
kinetic: Vec<f64>Kinetic energy matrix T, row-major flat (N×N).
nuclear: Vec<f64>Nuclear attraction matrix V, row-major flat (N×N).
n_basis: usizeNumber of basis functions.
used_gpu: boolWhether the matrices were actually produced by a GPU dispatch.
backend: StringBackend that produced the result.
note: StringHuman-readable execution note.
Auto Trait Implementations§
impl Freeze for OneElectronResult
impl RefUnwindSafe for OneElectronResult
impl Send for OneElectronResult
impl Sync for OneElectronResult
impl Unpin for OneElectronResult
impl UnsafeUnpin for OneElectronResult
impl UnwindSafe for OneElectronResult
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fn from_subset(element: &SS) -> SP
The inclusion map: converts
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