Struct GeomSpinFix 

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

This keyword determines the number of geometry optimization steps for which the total spin is fixed. If GEOM_SPIN_FIX is less than 0, the spin will be fixed to the value found at the end of the SCF calculation for the initial structure for the duration of the calculation. This parameter is only used if FIX_OCCUPANCY = FALSE. So for insulators the spin is fixed regardless of the value of GEOM_SPIN_FIX.

The default value for this parameter is 0, so spin is allowed to vary.

Example

GEOM_SPIN_FIX : 5

Implementations

impl GeomSpinFix

pub fn value(&self) -> u32

Trait Implementations

impl Clone for GeomSpinFix

fn clone(&self) -> GeomSpinFix

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for GeomSpinFix

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

Formats the value using the given formatter.

impl Default for GeomSpinFix

fn default() -> GeomSpinFix

Returns the “default value” for a type.

impl<'de> Deserialize<'de> for GeomSpinFix

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

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl Display for GeomSpinFix

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

Formats the value using the given formatter.

impl From<u32> for GeomSpinFix

fn from(value: u32) -> Self

Converts to this type from the input type.

impl KeywordDisplay for GeomSpinFix

fn field(&self) -> String

fn output(&self) -> String

impl Ord for GeomSpinFix

fn cmp(&self, other: &GeomSpinFix) -> 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 GeomSpinFix

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

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

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 GeomSpinFix

impl Eq for GeomSpinFix

impl StructuralPartialEq for GeomSpinFix