mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-09-02 01:03:45 +02:00
25 lines
890 B
Fortran
25 lines
890 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 folder,
|
|
!
|
|
! extracts the corresponding natural orbitals and set them as the new MOs
|
|
!
|
|
! If this is a multi-state calculation, the density matrix that produces the natural orbitals
|
|
!
|
|
! is obtained from a state-averaged of the density matrices of each state with the corresponding state_average_weight (see the doc of 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
|
|
|