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_no_ov_rot 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_n_e('None') call ezfio_set_mo_one_e_ints_io_mo_integrals_pseudo('None') end