pub struct GeometryOptimizationParams {
pub geom_convergence_win: Option<GeomConvergenceWin>,
pub geom_disp_tol: Option<GeomDispTol>,
pub geom_energy_tol: Option<GeomEnergyTol>,
pub geom_force_tol: Option<GeomForceTol>,
pub geom_frequency_est: Option<GeomFrequencyEst>,
pub geom_max_iter: Option<GeomMaxIter>,
pub geom_method: Option<GeomMethod>,
pub geom_modulus_est: Option<GeomModulusEst>,
pub geom_preconditioner: Option<GeomPreconditioner>,
pub geom_spin_fix: Option<GeomSpinFix>,
pub geom_stress_tol: Option<GeomStressTol>,
}Expand description
Geometry optimization parameters for CASTEP calculations
This group contains settings that control geometry optimization runs, including convergence criteria, optimization method, and related parameters.
Fields§
§geom_convergence_win: Option<GeomConvergenceWin>§geom_disp_tol: Option<GeomDispTol>§geom_energy_tol: Option<GeomEnergyTol>§geom_force_tol: Option<GeomForceTol>§geom_frequency_est: Option<GeomFrequencyEst>§geom_max_iter: Option<GeomMaxIter>§geom_method: Option<GeomMethod>§geom_modulus_est: Option<GeomModulusEst>§geom_preconditioner: Option<GeomPreconditioner>§geom_spin_fix: Option<GeomSpinFix>§geom_stress_tol: Option<GeomStressTol>Implementations§
Source§impl GeometryOptimizationParams
impl GeometryOptimizationParams
Sourcepub fn builder() -> GeometryOptimizationParamsBuilder
pub fn builder() -> GeometryOptimizationParamsBuilder
Create an instance of GeometryOptimizationParams using the builder syntax
Trait Implementations§
Source§impl Clone for GeometryOptimizationParams
impl Clone for GeometryOptimizationParams
Source§fn clone(&self) -> GeometryOptimizationParams
fn clone(&self) -> GeometryOptimizationParams
1.0.0 (const: unstable) · Source§fn clone_from(&mut self, source: &Self)
fn clone_from(&mut self, source: &Self)
source. Read moreSource§impl Debug for GeometryOptimizationParams
impl Debug for GeometryOptimizationParams
Source§impl Default for GeometryOptimizationParams
impl Default for GeometryOptimizationParams
Source§fn default() -> GeometryOptimizationParams
fn default() -> GeometryOptimizationParams
Source§impl FromCellFile for GeometryOptimizationParams
impl FromCellFile for GeometryOptimizationParams
fn from_cell_file(tokens: &[Cell<'_>]) -> CResult<Self>
Source§impl ToCellFile for GeometryOptimizationParams
impl ToCellFile for GeometryOptimizationParams
fn to_cell_file(&self) -> Vec<Cell<'_>>
Auto Trait Implementations§
impl Freeze for GeometryOptimizationParams
impl RefUnwindSafe for GeometryOptimizationParams
impl Send for GeometryOptimizationParams
impl Sync for GeometryOptimizationParams
impl Unpin for GeometryOptimizationParams
impl UnsafeUnpin for GeometryOptimizationParams
impl UnwindSafe for GeometryOptimizationParams
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