Struct Spin 

pub struct Spin(/* private fields */);

This keyword determines the initial value for the number of unpaired electrons in a spin-polarized calculation. This value may be optimized during the CASTEP calculation depending on the values of SPIN_FIX and FIX_OCCUPANCY. The SPIN keyword cannot be used in conjunction with either of NUP or NDOWN keywords.

Default

0 when the total number of electrons in the system is even. 1 when the total number of electrons in the system is odd.

Implementations

impl Spin

pub fn value(&self) -> f64

Trait Implementations

impl Clone for Spin

fn clone(&self) -> Spin

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for Spin

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

Formats the value using the given formatter.

impl Default for Spin

fn default() -> Spin

Returns the “default value” for a type.

impl<'de> Deserialize<'de> for Spin

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

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl Display for Spin

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

Formats the value using the given formatter.

impl From<f64> for Spin

fn from(value: f64) -> Self

Converts to this type from the input type.

impl KeywordDisplay for Spin

fn field(&self) -> String

fn output(&self) -> String

impl PartialEq for Spin

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

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

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 Spin

impl StructuralPartialEq for Spin