Struct MixMetricQ 

pub struct MixMetricQ {
    pub q: f64,
    pub unit: Option<InvLengthUnit>,
}

This keyword determines the weighting factor for the densities used in the density mixing scheme. CASTEP uses a weighting factor when evaluating scalar products of densities. The factor depends on the wave vector q, according to: f(q) = (q2 + q12)/q2 where q1 is the value of the MIX_METRIC_Q parameter. CASTEP sets the value of q1 automatically if MIX_METRIC_Q is not specified.

Default

-1 - CASTEP will automatically select the appropriate value

Example

MIX_METRIC_Q : 20.0 1/ang

Fields

q: f64

unit: Option<InvLengthUnit>

Trait Implementations

impl Clone for MixMetricQ

fn clone(&self) -> MixMetricQ

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for MixMetricQ

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

Formats the value using the given formatter.

impl Default for MixMetricQ

fn default() -> MixMetricQ

Returns the “default value” for a type.

impl<'de> Deserialize<'de> for MixMetricQ

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

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl Display for MixMetricQ

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

Formats the value using the given formatter.

impl From<f64> for MixMetricQ

fn from(value: f64) -> MixMetricQ

Converts to this type from the input type.

impl KeywordDisplay for MixMetricQ

fn field(&self) -> String

fn output(&self) -> String

impl PartialEq for MixMetricQ

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

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

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 MixMetricQ

impl StructuralPartialEq for MixMetricQ