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qp2/src/tools/save_natorb.irp.f

26 lines
884 B
Fortran

program save_natorb
implicit none
BEGIN_DOC
! Save natural |MOs| into the |EZFIO|.
!
! This program reads the wave function stored in the |EZFIO| directory,
! extracts the corresponding natural orbitals and setd them as the new
! |MOs|.
!
! If this is a multi-state calculation, the density matrix that produces
! the natural orbitals is obtained from an average of the density
! matrices of each state with the corresponding
! :option:`determinants state_average_weight`
END_DOC
read_wf = .True.
touch read_wf
call save_natural_mos
call save_ref_determinant
call ezfio_set_mo_two_e_ints_io_mo_two_e_integrals('None')
call ezfio_set_mo_one_e_ints_io_mo_one_e_integrals('None')
call ezfio_set_mo_one_e_ints_io_mo_integrals_kinetic('None')
call ezfio_set_mo_one_e_ints_io_mo_integrals_e_n('None')
call ezfio_set_mo_one_e_ints_io_mo_integrals_pseudo('None')
end