Struct GeomFrequencyEst 

pub struct GeomFrequencyEst {
    pub est: f64,
    pub unit: Option<FrequencyUnit>,
}

This keyword provides an estimate of the average phonon frequency at the gamma point. It is used to initialize the Hessian for BFGS geometry optimization with ionic relaxation. One expects to achieve faster convergence of the geometry optimization if the value is realistic. The idea is that this single number represents the whole of the Hessian in a compact form. The value of the estimated frequency is provided in the CASTEP output after the geometry optimization run, and this value can be used as an input parameter for a new calculation on a similar system. An example would be a study of different configurations of a self-interstitial defect in silicon.

Note

The value of the estimated frequency as returned by CASTEP should not be interpreted as an actual frequency of any real vibrational mode.

Default

50 THz

Example

GEOM_FREQUENCY_EST : 17.54 THz

Fields

est: f64

unit: Option<FrequencyUnit>

Trait Implementations

impl Clone for GeomFrequencyEst

fn clone(&self) -> GeomFrequencyEst

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for GeomFrequencyEst

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

Formats the value using the given formatter.

impl Default for GeomFrequencyEst

fn default() -> GeomFrequencyEst

Returns the “default value” for a type.

impl<'de> Deserialize<'de> for GeomFrequencyEst

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

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl Display for GeomFrequencyEst

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

Formats the value using the given formatter.

impl From<f64> for GeomFrequencyEst

fn from(value: f64) -> GeomFrequencyEst

Converts to this type from the input type.

impl KeywordDisplay for GeomFrequencyEst

fn field(&self) -> String

fn output(&self) -> String

impl PartialEq for GeomFrequencyEst

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

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

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 GeomFrequencyEst

impl StructuralPartialEq for GeomFrequencyEst