mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-09 06:53:38 +01:00
15 lines
442 B
Fortran
15 lines
442 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
|
||
|
|
call save_mos
|
||
|
|
end
|