Struct XtbResults 

pub struct XtbResults { /* private fields */ }

XTB singlepoint results object

Implementations

impl XtbResults

pub fn get_energy(&self, env: &XtbEnvironment) -> Result<f64>

Get singlepoint energy in Hartree

pub fn get_dipole(&self, env: &XtbEnvironment) -> Result<[f64; 3]>

Get dipole in e Bohr

pub fn get_gradient( &self, env: &XtbEnvironment, gradient: &mut [f64], ) -> Result<()>

Get gradient in Hartree / Bohr

pub fn get_bond_orders( &self, env: &XtbEnvironment, bond_orders: &mut [f64], ) -> Result<()>

Query singlepoint results object for bond orders

pub fn get_charges( &self, env: &XtbEnvironment, charges: &mut [f64], ) -> Result<()>

Query singlepoint results object for partial charges in e

pub fn get_virial(&self, env: &XtbEnvironment, virial: &mut [f64]) -> Result<()>

Query singlepoint results object for virial in Hartree

pub fn get_nao(&self, env: &XtbEnvironment) -> Result<usize>

Query singlepoint results object for the number of basis functions

pub fn get_orbital_eigenvalues( &self, env: &XtbEnvironment, emo: &mut [f64], ) -> Result<()>

Query singlepoint results object for orbital energies in Hartree [nao]

pub fn get_orbital_occupations( &self, env: &XtbEnvironment, focc: &mut [f64], ) -> Result<()>

Query singlepoint results object for occupation numbers [nao]

pub fn get_orbital_coefficients( &self, env: &XtbEnvironment, forb: &mut [f64], ) -> Result<()>

Query singlepoint results object for orbital coefficients [nao][nao]

Trait Implementations

impl Drop for XtbResults

fn drop(&mut self)

Executes the destructor for this type.