5.13.8. localizer.second_moment

eminus.localizer.second_moment(atoms, psirs)[source]

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.