Enum GeomMethod 

pub enum GeomMethod {
    Bfgs,
    Lbfgs,
    Delocalized,
    DampedMd,
    Tpsd,
}

Determines the method used for geometry optimization.

Keyword type: String

Default: GeomMethod::Bfgs

Example: GEOM_METHOD : DampedMD

Variants

Bfgs

BFGS minimization

Lbfgs

Low-memory BFGS minimization

Delocalized

BFGS minimization using delocalized internal coordinates

DampedMd

Damped molecular dynamics

Tpsd

Two-point steepest descent

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 FromCellValue for GeomMethod

fn from_cell_value(value: &CellValue<'_>) -> CResult<Self>

impl FromKeyValue for GeomMethod

const KEY_NAME: &'static str = "GEOM_METHOD"

fn from_cell_value_kv(value: &CellValue<'_>) -> CResult<Self>

const KEY_ALIASES: &'static [&'static str] = _

Alternative key names accepted during deserialization. Defaults to &[] (no aliases) for backward compatibility.

fn from_cells(tokens: &[Cell<'_>]) -> Result<Option<Self>, Error>

Provided: returns None if the key and all aliases are absent (optional fields).

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 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 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 ToCell for GeomMethod

fn to_cell(&self) -> Cell<'_>

impl ToCellValue for GeomMethod

fn to_cell_value(&self) -> CellValue<'_>

impl Copy for GeomMethod

impl Eq for GeomMethod

impl StructuralPartialEq for GeomMethod