Struct ElectroMinimizationBuilder 

pub struct ElectroMinimizationBuilder { /* private fields */ }

Builder for ElectroMinimization.

Implementations

impl ElectroMinimizationBuilder

pub fn efermi_tol<VALUE: Into<EFermiTol>>(&mut self, value: VALUE) -> &mut Self

pub fn elec_convergence_win<VALUE: Into<ElecConvergenceWin>>( &mut self, value: VALUE, ) -> &mut Self

pub fn elec_dump_file<VALUE: Into<ElecDumpFile>>( &mut self, value: VALUE, ) -> &mut Self

pub fn elec_eigenvalue_tol<VALUE: Into<ElecEigenvalueTol>>( &mut self, value: VALUE, ) -> &mut Self

pub fn elec_energy_tol<VALUE: Into<ElecEnergyTol>>( &mut self, value: VALUE, ) -> &mut Self

pub fn elec_restore_file<VALUE: Into<ElecRestoreFile>>( &mut self, value: VALUE, ) -> &mut Self

pub fn electronic_minimizer<VALUE: Into<ElectronicMinimizer>>( &mut self, value: VALUE, ) -> &mut Self

pub fn fix_occupancy<VALUE: Into<FixOccupancy>>( &mut self, value: VALUE, ) -> &mut Self

pub fn max_cg_steps<VALUE: Into<MaxCgSteps>>( &mut self, value: VALUE, ) -> &mut Self

pub fn max_scf_cycles<VALUE: Into<MaxScfCycles>>( &mut self, value: VALUE, ) -> &mut Self

pub fn max_sd_steps<VALUE: Into<MaxSdSteps>>( &mut self, value: VALUE, ) -> &mut Self

pub fn metals_method<VALUE: Into<MetalsMethod>>( &mut self, value: VALUE, ) -> &mut Self

pub fn num_dump_cycles<VALUE: Into<NumDumpCycles>>( &mut self, value: VALUE, ) -> &mut Self

pub fn num_occ_cycles<VALUE: Into<NumOccCycles>>( &mut self, value: VALUE, ) -> &mut Self

pub fn smearing_scheme<VALUE: Into<SmearingScheme>>( &mut self, value: VALUE, ) -> &mut Self

pub fn smearing_width<VALUE: Into<SmearingWidth>>( &mut self, value: VALUE, ) -> &mut Self

pub fn spin_fix<VALUE: Into<SpinFix>>(&mut self, value: VALUE) -> &mut Self

pub fn build( &self, ) -> Result<ElectroMinimization, ElectroMinimizationBuilderError>

Builds a new ElectroMinimization.

Errors

If a required field has not been initialized.

Trait Implementations

impl Clone for ElectroMinimizationBuilder

fn clone(&self) -> ElectroMinimizationBuilder

Returns a duplicate of the value.

fn clone_from(&mut self, source: &Self)

Performs copy-assignment from source.

impl Default for ElectroMinimizationBuilder

fn default() -> Self

Returns the “default value” for a type.