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