Enum NebBackend 

pub enum NebBackend {
    Uff,
    Mmff94,
    Pm3,
    Xtb,
    Gfn1,
    Gfn2,
    Hf3c,
}

Energy backend for NEB path calculations.

Supports all methods that can provide energy and gradients (analytical or numerical) for NEB image relaxation.

Variants

Uff

UFF force field — fast exploratory paths.

Mmff94

MMFF94 force field — better organic coverage than UFF.

Pm3

PM3 semi-empirical — analytical gradients.

Xtb

GFN0-xTB tight-binding — analytical gradients.

Gfn1

GFN1-xTB — numerical gradients (energy-only + finite differences).

Gfn2

GFN2-xTB — numerical gradients (energy-only + finite differences).

Hf3c

HF-3c minimal-basis Hartree-Fock — numerical gradients (expensive).

Implementations

impl NebBackend

pub fn from_method(s: &str) -> Result<Self, String>

Parse a method string into a NebBackend.

pub fn as_str(self) -> &'static str

method label for human display.

Trait Implementations

impl Clone for NebBackend

fn clone(&self) -> NebBackend

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for NebBackend

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

Formats the value using the given formatter.

impl<'de> Deserialize<'de> for NebBackend

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

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl PartialEq for NebBackend

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

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 NebBackend

impl Eq for NebBackend

impl StructuralPartialEq for NebBackend