mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-09 15:43:49 +01:00
25 lines
868 B
Fortran
25 lines
868 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_canon_label
|
|
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_n_e('None')
|
|
call ezfio_set_mo_one_e_ints_io_mo_integrals_pseudo('None')
|
|
end
|
|
|