Enum GeomPreconditioner 

pub enum GeomPreconditioner {
    ID,
    EXP,
    FF,
}

This keyword selects the preconditioner used for LBFGS geometry optimization. Available options are:

• ID - identity; LBFGS is used without a preconditioner.
• EXP - exponential preconditioner.
• FF- forcefield based preconditioner using the scheme of Lindh et al. (1995).

The ID option’s only advantage over the BFGS minimizer is lower memory requirements. The EXP option is generally the best in terms of performance gains. The forcefield based preconditioner FF can sometimes provide further gains, although it is less stable and might require more steps to converge.

Default

ID

Example

GEOM_PRECONDITIONER : EXP

Variants

ID

EXP

FF

Trait Implementations

impl Clone for GeomPreconditioner

fn clone(&self) -> GeomPreconditioner

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for GeomPreconditioner

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

Formats the value using the given formatter.

impl Default for GeomPreconditioner

fn default() -> GeomPreconditioner

Returns the “default value” for a type.

impl<'de> Deserialize<'de> for GeomPreconditioner

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

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl Display for GeomPreconditioner

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

Formats the value using the given formatter.

impl Hash for GeomPreconditioner

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 GeomPreconditioner

fn field(&self) -> String

fn output(&self) -> String

impl Ord for GeomPreconditioner

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

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

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

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 GeomPreconditioner

impl Eq for GeomPreconditioner

impl StructuralPartialEq for GeomPreconditioner