5.13.6. localizer.get_scdm

eminus.localizer.get_scdm(atoms, psi)

Calculate localized orbitals via QR decomposition, as given in the SCDM method.

Reference: J. Chem. Theory Comput. 11, 1463.

Parameters:

• atoms – Atoms object.

• psi – Set of orbitals in reciprocal space.

Returns:

Real-space SCDM orbitals.