Enum DosMethod 

pub enum DosMethod {
    Eht,
    Pm3,
    Xtb,
    Gfn1,
    Gfn2,
    Hf3c,
}

Method for obtaining orbital energies for DOS computation.

Variants

Eht

Extended Hückel Theory (fastest, qualitative).

Pm3

PM3 semi-empirical (good for organic molecules).

Xtb

GFN-xTB tight-binding (good for organometallics).

Gfn1

GFN1-xTB (improved dispersion).

Gfn2

GFN2-xTB (multipole electrostatics).

Hf3c

HF-3c minimal Hartree-Fock.

Trait Implementations

impl Clone for DosMethod

fn clone(&self) -> DosMethod

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for DosMethod

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

Formats the value using the given formatter.

impl<'de> Deserialize<'de> for DosMethod

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

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl PartialEq for DosMethod

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

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 DosMethod

impl Eq for DosMethod

impl StructuralPartialEq for DosMethod