5.14.8. localizer.second_moment

eminus.localizer.second_moment(atoms, psirs)

Calculate the second moments, i.e., the expectation values of r^2.

Reference: J. Chem. Phys. 137, 224114.

Parameters:

• atoms – Atoms object.

• psirs – Set of orbitals in real-space.

Returns:

Second moments per orbital.