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qp2/src/tools/save_ortho_mos.irp.f

17 lines
495 B
Fortran

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