Struct MaxCgSteps 

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

This keyword determines the maximum number of conjugate gradient steps in an SCF cycle.

Default

The default depends on the value of ELECTRONIC_MINIMIZER: SD then MAX_CG_STEPS : 0 CG then MAX_CG_STEPS : 4 RMM/DIIS then MAX_CG_STEPS : 2 If ELECTRONIC_MINIMIZER is not defined, the default is 4.

Example

MAX_CG_STEPS : 5

Implementations

impl MaxCgSteps

pub fn value(&self) -> u32

impl MaxCgSteps

pub fn default_value(electronic_minimizer: ElectronicMinimizer) -> Self

Trait Implementations

impl Clone for MaxCgSteps

fn clone(&self) -> MaxCgSteps

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for MaxCgSteps

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

Formats the value using the given formatter.

impl Default for MaxCgSteps

fn default() -> MaxCgSteps

Returns the “default value” for a type.

impl<'de> Deserialize<'de> for MaxCgSteps

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

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl Display for MaxCgSteps

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

Formats the value using the given formatter.

impl From<u32> for MaxCgSteps

fn from(value: u32) -> Self

Converts to this type from the input type.

impl Hash for MaxCgSteps

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 MaxCgSteps

fn field(&self) -> String

fn output(&self) -> String

impl Ord for MaxCgSteps

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

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

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

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 MaxCgSteps

impl Eq for MaxCgSteps

impl StructuralPartialEq for MaxCgSteps