Struct SpinFix 

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

This keyword determines the number of electronic iterations for which the total spin is fixed. If SPIN_FIX is less than 0, the spin will be fixed for the duration of the calculation. This keyword only effects the behavior of the electronic minimizer in the initial SCF calculation. There is a separate keyword, GEOM_SPIN_FIX, which should be used to fix the spin of the system during geometry optimization.

Note

This parameter is only used if FIX_OCCUPANCY : FALSE. So, for insulators the spin is fixed regardless of the value of SPIN_FIX.

Default

10

Example

SPIN_FIX : 5

Implementations

impl SpinFix

pub fn value(&self) -> u32

Trait Implementations

impl Clone for SpinFix

fn clone(&self) -> SpinFix

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for SpinFix

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

Formats the value using the given formatter.

impl Default for SpinFix

fn default() -> SpinFix

Returns the “default value” for a type.

impl<'de> Deserialize<'de> for SpinFix

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

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl Display for SpinFix

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

Formats the value using the given formatter.

impl From<u32> for SpinFix

fn from(value: u32) -> Self

Converts to this type from the input type.

impl Hash for SpinFix

fn hash<__H: Hasher>(&self, state: &mut __H)

Feeds this value into the given Hasher.

fn hash_slice<H>(data: &[Self], state: &mut H)

where H: Hasher, Self: Sized,

Feeds a slice of this type into the given Hasher.

impl KeywordDisplay for SpinFix

fn field(&self) -> String

fn output(&self) -> String

impl Ord for SpinFix

fn cmp(&self, other: &SpinFix) -> Ordering

This method returns an Ordering between self and other.

fn max(self, other: Self) -> Self

where Self: Sized,

Compares and returns the maximum of two values.

fn min(self, other: Self) -> Self

where Self: Sized,

Compares and returns the minimum of two values.

fn clamp(self, min: Self, max: Self) -> Self

where Self: Sized,

Restrict a value to a certain interval.

impl PartialEq for SpinFix

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

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

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 SpinFix

impl Eq for SpinFix

impl StructuralPartialEq for SpinFix