program save_ortho_mos implicit none BEGIN_DOC ! Save orthonormalized MOs in the EZFIO. ! ! This program reads the current MOs, computes the corresponding overlap matrix in the MO basis ! ! and perform a Lowdin orthonormalization : :math:`MO_{new} = S^{-1/2} MO_{guess}`. ! ! Thanks to the Lowdin orthonormalization, the new MOs are the most similar to the guess MOs. END_DOC call orthonormalize_mos mo_label = 'Orthonormalized' SOFT_TOUCH mo_label call save_mos end