5.13. localizer

Utilities to localize and analyze orbitals.

Functions

eval_psi	Evaluate orbitals at given coordinate points.
get_FLO	Calculate Fermi-Loewdin orbitals by orthonormalizing Fermi orbitals.
get_FO	Calculate Fermi orbitals from Kohn-Sham orbitals.
get_R	Calculate transformation matrix to build Fermi orbitals.
get_S	Calculate overlap matrix between orbitals.
get_scdm	Calculate localized orbitals via QR decomposition, as given in the SCDM method.
get_wannier	Steepest descent supercell Wannier localization.
second_moment	Calculate the second moments, i.e., the expectation values of r^2.
wannier_center	Calculate Wannier centers, i.e., the expectation values of r.
wannier_cost	Calculate the Wannier cost function, namely the orbital variance.
wannier_supercell_cost	Calculate the supercell Wannier cost.
wannier_supercell_grad	Calculate the supercell Wannier gradient.
wannier_supercell_matrices	Calculate matrices for the supercell Wannier localization.