Enum BasisPrecision 

pub enum BasisPrecision {
    Coarse,
    Medium,
    Fine,
    Precise,
    Extreme,
}

This keywords specifies the precision of the basis set by choosing the level of convergence of atomic energies with respect to the plane wave cutoff energy for the pseudopotentials used in the calculation. Available options are:

• COARSE - convergence of about 1 eV/atom
• MEDIUM - convergence of about 0.3 eV/atom
• FINE - convergence of about 0.1 eV/atom
• PRECISE - 1.2 × FINE cutoff energy
• EXTREME - 1.6 × FINE cutoff energy, convergence of about 0.01 eV/atom If the BASIS_PRECISION is defined, the CUT_OFF_ENERGY will be equal to the highest of the cutoff energies associated with the chosen level of accuracy, for the pseudopotentials used in the calculation.

Note

It is not possible to specify both the BASIS_PRECISION and the CUT_OFF_ENERGY in a single file.

Variants

Coarse

Medium

Fine

Precise

Extreme

Trait Implementations

impl Clone for BasisPrecision

fn clone(&self) -> BasisPrecision

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for BasisPrecision

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

Formats the value using the given formatter.

impl Default for BasisPrecision

fn default() -> BasisPrecision

Returns the “default value” for a type.

impl<'de> Deserialize<'de> for BasisPrecision

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

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl Display for BasisPrecision

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

Formats the value using the given formatter.

impl Hash for BasisPrecision

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 BasisPrecision

fn field(&self) -> String

fn output(&self) -> String

impl Ord for BasisPrecision

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

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

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

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 BasisPrecision

impl Eq for BasisPrecision

impl StructuralPartialEq for BasisPrecision