nkinetic¶
-
nkinetic.compute_kinetic(grid, psi, lmax)¶ Computes the action of the Kinetic operator on a trial function
\(\dfrac{1}{2} \nabla^{2} \phi_{i}\)
- Parameters
grid (BeckeGrid) – Molecular grid
psi (ndarray) – Orbital calculated on the grid
lmax (int) – Size of the spherical expansion
- Returns
Action of \(-\dfrac{1}{2} \nabla^2\) over
psi- Return type
T (ndaray)