Struct XtbCalculator 

pub struct XtbCalculator { /* private fields */ }

XTB single point calculator

Implementations

impl XtbCalculator

pub fn new() -> Self

Create new calculator object

pub fn load_parametrization( &self, mol: &XtbMolecule, env: &XtbEnvironment, method: XtbMethod, ) -> Result<()>

Load parametrization of GFN-xTB method method.

pub fn set_max_iterations(&self, env: &XtbEnvironment, n: usize)

Set maximum number of iterations for self-consistent TB calculators. Set maximum number of iterations for self-consistent charge methods, values smaller than one will be silently ignored by the API. Failing to converge in a given number of cycles is not necessarily reported as an error by the API.

pub fn set_electronic_temperature(&self, env: &XtbEnvironment, temp: f64)

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

pub fn set_accuracy(&self, env: &XtbEnvironment, acc: f64)

Set numerical accuracy of calculator in the range of 1000 to 0.0001

pub fn single_point( &self, mol: &XtbMolecule, env: &XtbEnvironment, ) -> Result<XtbResults>

Perform singlepoint calculation. Note that the a previous result is overwritten by default.

Trait Implementations

impl Drop for XtbCalculator

fn drop(&mut self)

Executes the destructor for this type.