Struct ElecEigenvalueTol 

pub struct ElecEigenvalueTol {
    pub tol: f64,
    pub unit: Option<EnergyUnit>,
}

This keyword controls the tolerance for accepting convergence of a single eigenvalue during density mixing minimization. The difference between maximum and minimum eigenvalues over ELEC_CONVERGENCE_WIN iterations must be less than this value.

Default

The default value is the lower of 1x10-6 eV and ELEC_ENERGY_TOL*NATOMS/NBANDS, where NATOMS is the total number of atoms in the unit cell.

Fields

tol: f64

unit: Option<EnergyUnit>

Trait Implementations

impl Clone for ElecEigenvalueTol

fn clone(&self) -> ElecEigenvalueTol

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for ElecEigenvalueTol

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

Formats the value using the given formatter.

impl Default for ElecEigenvalueTol

fn default() -> ElecEigenvalueTol

Returns the “default value” for a type.

impl<'de> Deserialize<'de> for ElecEigenvalueTol

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

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl Display for ElecEigenvalueTol

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

Formats the value using the given formatter.

impl From<f64> for ElecEigenvalueTol

fn from(value: f64) -> ElecEigenvalueTol

Converts to this type from the input type.

impl KeywordDisplay for ElecEigenvalueTol

fn field(&self) -> String

fn output(&self) -> String

impl PartialEq for ElecEigenvalueTol

fn eq(&self, other: &ElecEigenvalueTol) -> 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 ElecEigenvalueTol

fn partial_cmp(&self, other: &ElecEigenvalueTol) -> 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 ElecEigenvalueTol

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

where __S: Serializer,

Serialize this value into the given Serde serializer.

impl Copy for ElecEigenvalueTol

impl StructuralPartialEq for ElecEigenvalueTol