Struct XtbParameters 

pub struct XtbParameters { /* private fields */ }

Possible parameters for XTB calculation.

Implementations

impl XtbParameters

pub fn charge(&mut self, charge: f64) -> &mut Self

Set system charge charge.

pub fn unpaired_electrons(&mut self, n: usize) -> &mut Self

Set n unpaired electrons.

pub fn electronic_temperature(&mut self, t: f64) -> &mut Self

Set electronic temperature for level filling in tight binding calculators in K.

pub fn max_iterations(&mut self, n: usize) -> &mut Self

Set maximum number of iterations for self-consistent TB calculators.

pub fn output_verbose(&mut self) -> &mut Self

Set calculation output to be verbose.

pub fn output_minimal(&mut self) -> &mut Self

Set calculation output to be minmal.

pub fn output_muted(&mut self) -> &mut Self

Set calculation output to be muted.

pub fn method(&mut self, method: impl Into<XtbMethod>) -> &mut Self

Set xTB class of method

pub fn lattice(&mut self, lattice: impl Into<Option<[f64; 9]>>) -> &mut Self

Periodic lattice

Trait Implementations

impl Clone for XtbParameters

fn clone(&self) -> XtbParameters

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for XtbParameters

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

Formats the value using the given formatter.

impl Default for XtbParameters

fn default() -> Self

Returns the “default value” for a type.