2019-01-25 11:39:31 +01:00
|
|
|
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
|
2020-11-11 01:12:52 +01:00
|
|
|
mo_label = 'Orthonormalized'
|
|
|
|
|
SOFT_TOUCH mo_label
|
2019-01-25 11:39:31 +01:00
|
|
|
call save_mos
|
|
|
|
|
end
|
