Struct GeomDispTol 

pub struct GeomDispTol {
    pub tol: f64,
    pub unit: Option<LengthUnit>,
}

This keyword determines the tolerance for accepting convergence of the ionic displacement during a geometry optimization.

Default

0.001 Å

Example

GEOM_DISP_TOL : 0.002 ang

Fields

tol: f64

unit: Option<LengthUnit>

Trait Implementations

impl Clone for GeomDispTol

fn clone(&self) -> GeomDispTol

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for GeomDispTol

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

Formats the value using the given formatter.

impl Default for GeomDispTol

fn default() -> GeomDispTol

Returns the “default value” for a type.

impl<'de> Deserialize<'de> for GeomDispTol

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

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl Display for GeomDispTol

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

Formats the value using the given formatter.

impl From<f64> for GeomDispTol

fn from(value: f64) -> GeomDispTol

Converts to this type from the input type.

impl KeywordDisplay for GeomDispTol

fn field(&self) -> String

fn output(&self) -> String

impl PartialEq for GeomDispTol

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

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

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 GeomDispTol

impl StructuralPartialEq for GeomDispTol