Struct CastepParam 

pub struct CastepParam {
    pub general_keywords: Option<General>,
    pub units: Option<Units>,
    pub pseudopotentials: Option<Pseudopotentials>,
    pub band_structure: Option<BandStructure>,
    pub basis_set: Option<BasisSet>,
    pub electronic: Option<ElectronicParam>,
    pub electro_min: Option<ElectroMinimization>,
    pub density_mixing: Option<DensityMixingParams>,
    pub population_analysis: Option<PopulationAnalysis>,
    pub geom_opt: Option<GeomOpt>,
    pub xc_correlation: Option<XcParam>,
}

Fields

general_keywords: Option<General>

units: Option<Units>

pseudopotentials: Option<Pseudopotentials>

band_structure: Option<BandStructure>

basis_set: Option<BasisSet>

electronic: Option<ElectronicParam>

electro_min: Option<ElectroMinimization>

density_mixing: Option<DensityMixingParams>

population_analysis: Option<PopulationAnalysis>

geom_opt: Option<GeomOpt>

xc_correlation: Option<XcParam>

Implementations

impl CastepParam

pub fn param_template(cutoff_energy: f64, spin: f64) -> CastepParamBuilder

pub fn geom_opt_param_template( cutoff_energy: f64, spin: f64, ) -> Result<CastepParam, CastepParamBuilderError>

pub fn dos_opt_param_template( cutoff_energy: f64, spin: f64, ) -> Result<CastepParam, CastepParamBuilderError>

Trait Implementations

impl Clone for CastepParam

fn clone(&self) -> CastepParam

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for CastepParam

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

Formats the value using the given formatter.

impl Default for CastepParam

fn default() -> CastepParam

Returns the “default value” for a type.

impl<'de> Deserialize<'de> for CastepParam

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

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl Display for CastepParam

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

Formats the value using the given formatter.

impl PartialEq for CastepParam

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

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

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

where __S: Serializer,

Serialize this value into the given Serde serializer.

impl StructuralPartialEq for CastepParam