Enum GeomMethod 

pub enum GeomMethod {
    BFGS,
    LBFGS,
    Delocalized,
    DampedMD,
    TPSD,
}

This keyword determines the method used for geometry optimization. Available options are:

• BFGS - BFGS minimization.
• LBFGS - low-memory BFGS minimization.
• Delocalized (or Delocalised) - BFGS minimization using delocalized internal coordinates instead of Cartesian coordinates.
• DampedMD - Damped molecular dynamics.
• TPSD - Two-point steepest descent.

• Default

• BFGS

• Example

• GEOM_METHOD : DampedMD

Variants

BFGS

LBFGS

Delocalized

DampedMD

TPSD

Trait Implementations

impl Clone for GeomMethod

fn clone(&self) -> GeomMethod

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for GeomMethod

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

Formats the value using the given formatter.

impl Default for GeomMethod

fn default() -> GeomMethod

Returns the “default value” for a type.

impl<'de> Deserialize<'de> for GeomMethod

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

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl Display for GeomMethod

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

Formats the value using the given formatter.

impl Hash for GeomMethod

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 GeomMethod

fn field(&self) -> String

fn output(&self) -> String

impl Ord for GeomMethod

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

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

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

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 GeomMethod

impl Eq for GeomMethod

impl StructuralPartialEq for GeomMethod