Struct GeomForceTol 

pub struct GeomForceTol {
    pub tol: f64,
    pub unit: Option<ForceUnit>,
}

This keyword controls the tolerance for accepting convergence of the ionic force during a geometry optimization.

Default

0.05 eV Å-1

Example

GEOM_FORCE_TOL : 0.07 ev/ang

Fields

tol: f64

unit: Option<ForceUnit>

Trait Implementations

impl Clone for GeomForceTol

fn clone(&self) -> GeomForceTol

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for GeomForceTol

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

Formats the value using the given formatter.

impl Default for GeomForceTol

fn default() -> GeomForceTol

Returns the “default value” for a type.

impl<'de> Deserialize<'de> for GeomForceTol

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

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl Display for GeomForceTol

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

Formats the value using the given formatter.

impl From<f64> for GeomForceTol

fn from(value: f64) -> GeomForceTol

Converts to this type from the input type.

impl KeywordDisplay for GeomForceTol

fn field(&self) -> String

fn output(&self) -> String

impl PartialEq for GeomForceTol

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

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

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 GeomForceTol

impl StructuralPartialEq for GeomForceTol