Struct ElectroMinimization 

pub struct ElectroMinimization {

    pub efermi_tol: Option<EFermiTol>,
    pub elec_convergence_win: Option<ElecConvergenceWin>,
    pub elec_dump_file: Option<ElecDumpFile>,
    pub elec_eigenvalue_tol: Option<ElecEigenvalueTol>,
    pub elec_energy_tol: Option<ElecEnergyTol>,
    pub elec_restore_file: Option<ElecRestoreFile>,
    pub electronic_minimizer: Option<ElectronicMinimizer>,
    pub fix_occupancy: Option<FixOccupancy>,
    pub max_cg_steps: Option<MaxCgSteps>,
    pub max_scf_cycles: Option<MaxScfCycles>,
    pub max_sd_steps: Option<MaxSdSteps>,
    pub metals_method: Option<MetalsMethod>,
    pub num_dump_cycles: Option<NumDumpCycles>,
    pub num_occ_cycles: Option<NumOccCycles>,
    pub smearing_scheme: Option<SmearingScheme>,
    pub smearing_width: Option<SmearingWidth>,
    pub spin_fix: Option<SpinFix>,
}

Fields

efermi_tol: Option<EFermiTol>

elec_convergence_win: Option<ElecConvergenceWin>

elec_dump_file: Option<ElecDumpFile>

elec_eigenvalue_tol: Option<ElecEigenvalueTol>

elec_energy_tol: Option<ElecEnergyTol>

elec_restore_file: Option<ElecRestoreFile>

electronic_minimizer: Option<ElectronicMinimizer>

fix_occupancy: Option<FixOccupancy>

max_cg_steps: Option<MaxCgSteps>

max_scf_cycles: Option<MaxScfCycles>

max_sd_steps: Option<MaxSdSteps>

metals_method: Option<MetalsMethod>

num_dump_cycles: Option<NumDumpCycles>

num_occ_cycles: Option<NumOccCycles>

smearing_scheme: Option<SmearingScheme>

smearing_width: Option<SmearingWidth>

spin_fix: Option<SpinFix>

Trait Implementations

impl Clone for ElectroMinimization

fn clone(&self) -> ElectroMinimization

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for ElectroMinimization

fn fmt(&self, f: &mut Formatter<'_>) -> Result

Formats the value using the given formatter.

impl Default for ElectroMinimization

fn default() -> ElectroMinimization

Returns the “default value” for a type.

impl<'de> Deserialize<'de> for ElectroMinimization

fn deserialize<__D>(__deserializer: __D) -> Result<Self, __D::Error>

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl Display for ElectroMinimization

fn fmt(&self, f: &mut Formatter<'_>) -> Result

Formats the value using the given formatter.

impl PartialEq for ElectroMinimization

fn eq(&self, other: &ElectroMinimization) -> bool

Tests for self and other values to be equal, and is used by ==.

fn ne(&self, other: &Rhs) -> bool

Tests for !=. The default implementation is almost always sufficient, and should not be overridden without very good reason.

impl PartialOrd for ElectroMinimization

fn partial_cmp(&self, other: &ElectroMinimization) -> Option<Ordering>

This method returns an ordering between self and other values if one exists.

fn lt(&self, other: &Rhs) -> bool

Tests less than (for self and other) and is used by the < operator.

fn le(&self, other: &Rhs) -> bool

Tests less than or equal to (for self and other) and is used by the <= operator.

fn gt(&self, other: &Rhs) -> bool

Tests greater than (for self and other) and is used by the > operator.

fn ge(&self, other: &Rhs) -> bool

Tests greater than or equal to (for self and other) and is used by the >= operator.

impl Serialize for ElectroMinimization

fn serialize<__S>(&self, __serializer: __S) -> Result<__S::Ok, __S::Error>

where __S: Serializer,

Serialize this value into the given Serde serializer.

impl StructuralPartialEq for ElectroMinimization