Struct MaxScfCycles 

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

This keyword determines the maximum number of SCF cycles performed in an electronic minimization. The electronic minimization will end after this many cycles, regardless of whether the convergence criteria have been met.

Default

30

Example

MAX_SCF_CYCLES : 20

Implementations

impl MaxScfCycles

pub fn value(&self) -> u32

Trait Implementations

impl Clone for MaxScfCycles

fn clone(&self) -> MaxScfCycles

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for MaxScfCycles

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

Formats the value using the given formatter.

impl<'de> Deserialize<'de> for MaxScfCycles

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

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl Display for MaxScfCycles

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

Formats the value using the given formatter.

impl From<u32> for MaxScfCycles

fn from(value: u32) -> Self

Converts to this type from the input type.

impl Hash for MaxScfCycles

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 MaxScfCycles

fn field(&self) -> String

fn output(&self) -> String

impl Ord for MaxScfCycles

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

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

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

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 MaxScfCycles

impl Eq for MaxScfCycles

impl StructuralPartialEq for MaxScfCycles