pub struct ScfResult {
pub energy: f64,
pub orbital_energies: Vec<f64>,
pub coefficients: DMatrix<f64>,
pub density: DMatrix<f64>,
pub iterations: usize,
pub converged: bool,
}Expand description
SCF convergence result.
Contains converged matrices (density, MO coefficients) and derived
scalars. The DMatrix<f64> fields prevent Serialize/Deserialize;
use Hf3cResult for the serializable public API.
Fields§
§energy: f64Converged electronic energy (Hartree).
orbital_energies: Vec<f64>Orbital energies (eigenvalues).
coefficients: DMatrix<f64>MO coefficient matrix C (columns are MOs).
density: DMatrix<f64>Converged density matrix P.
iterations: usizeNumber of SCF iterations.
converged: boolWhether SCF converged.
Trait Implementations§
Auto Trait Implementations§
impl Freeze for ScfResult
impl RefUnwindSafe for ScfResult
impl Send for ScfResult
impl Sync for ScfResult
impl Unpin for ScfResult
impl UnsafeUnpin for ScfResult
impl UnwindSafe for ScfResult
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The inclusion map: converts
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