pub struct XtbModel { /* private fields */ }Expand description
High level abstraction for XTB evaluation of energy and gradient
Implementations§
Source§impl XtbModel
impl XtbModel
Sourcepub fn create(
atom_types: &[i32],
coord: &[f64],
params: impl Into<Option<XtbParameters>>,
) -> Result<Self>
pub fn create( atom_types: &[i32], coord: &[f64], params: impl Into<Option<XtbParameters>>, ) -> Result<Self>
Construct new XtbModel for atoms specified with atomic numbers in
atom_types.
Sourcepub fn update_structure(
&mut self,
positions: &[f64],
lattice: impl Into<Option<[f64; 9]>>,
) -> Result<()>
pub fn update_structure( &mut self, positions: &[f64], lattice: impl Into<Option<[f64; 9]>>, ) -> Result<()>
Update coordinates and lattice parameters (quantities in Bohr).
Sourcepub fn calculate_energy_and_gradient(
&mut self,
gradient: &mut [f64],
) -> Result<f64>
pub fn calculate_energy_and_gradient( &mut self, gradient: &mut [f64], ) -> Result<f64>
Call XTB for evaluation of energy and gradient. coord in bohr.
Sourcepub fn get_dipole(&self) -> Option<[f64; 3]>
pub fn get_dipole(&self) -> Option<[f64; 3]>
Return last evaluated dipole moment. Return None if not calculated yet.
Auto Trait Implementations§
impl Freeze for XtbModel
impl RefUnwindSafe for XtbModel
impl !Send for XtbModel
impl !Sync for XtbModel
impl Unpin for XtbModel
impl UnwindSafe for XtbModel
Blanket Implementations§
Source§impl<T> BorrowMut<T> for Twhere
T: ?Sized,
impl<T> BorrowMut<T> for Twhere
T: ?Sized,
Source§fn borrow_mut(&mut self) -> &mut T
fn borrow_mut(&mut self) -> &mut T
Mutably borrows from an owned value. Read more