To perform tasks such as geometry optimisation or molecular dynamics we need a way to compute the gradient of the total energy with respect to the nuclei centers. This PR adds the analytic evaluation of components of the energy:
[x] overlap -> $\langle \nabla i | j \rangle$
[x] kinetic energy -> $-\frac{1}{2} \langle \nabla i | \nabla^2 |\phi_j \rangle$
To perform tasks such as geometry optimisation or molecular dynamics we need a way to compute the gradient of the total energy with respect to the nuclei centers. This PR adds the analytic evaluation of components of the energy: