pub struct DFTD4Output {
pub energy: f64,
pub grad: Option<Vec<f64>>,
pub sigma: Option<Vec<f64>>,
}
Expand description
DFTD4 returned result.
This struct implements From
trait to convert to tuple. So you can use this
struct in this way:
ⓘ
let (energy, grad, sigma) = dftd4_model.get_dispersion(param, eval_grad).into();
Fields§
§energy: f64
Dispersion energy.
grad: Option<Vec<f64>>
Gradient of the dispersion energy (natom * 3).
sigma: Option<Vec<f64>>
Strain derivatives (3 * 3).
Trait Implementations§
Auto Trait Implementations§
impl Freeze for DFTD4Output
impl RefUnwindSafe for DFTD4Output
impl Send for DFTD4Output
impl Sync for DFTD4Output
impl Unpin for DFTD4Output
impl UnwindSafe for DFTD4Output
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