5.14.6. localizer.get_scdm¶

eminus.localizer.get_scdm(atoms, psi)[source]¶

Calculate localized SCDM orbitals via QR decomposition.

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

Parameters:

atoms – Atoms object.
psi – Set of orbitals in reciprocal space.

Returns:

Real-space SCDM orbitals.