pub struct ScfOutput {
pub energy: f64,
pub orbital_energies: Vec<f64>,
pub iterations: usize,
pub converged: bool,
pub density: Option<DMatrix<f64>>,
pub mulliken_charges: Option<Vec<f64>>,
}Expand description
Common SCF convergence result.
Fields§
§energy: f64Converged total energy (method-specific units).
orbital_energies: Vec<f64>Orbital energies (eigenvalues).
iterations: usizeNumber of SCF iterations.
converged: boolWhether SCF converged.
density: Option<DMatrix<f64>>Converged density matrix.
mulliken_charges: Option<Vec<f64>>Mulliken charges (if available).
Trait Implementations§
Auto Trait Implementations§
impl Freeze for ScfOutput
impl RefUnwindSafe for ScfOutput
impl Send for ScfOutput
impl Sync for ScfOutput
impl Unpin for ScfOutput
impl UnsafeUnpin for ScfOutput
impl UnwindSafe for ScfOutput
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