subroutine driver_optorb implicit none integer :: i,j write(6,*) ! write(6,*) ' <0|H|0> (qp) = ',psi_energy_with_nucl_rep(1) write(6,*) ' energy improvement = ',energy_improvement ! write(6,*) ' new energy = ',psi_energy_with_nucl_rep(1)+energy_improvement write(6,*) write(6,*) write(6,*) ' creating new orbitals ' do i=1,mo_num write(6,*) ' Orbital No ',i write(6,'(5F14.6)') (NewOrbs(j,i),j=1,mo_num) write(6,*) end do mo_label = "Natural" do i=1,mo_num do j=1,ao_num mo_coef(j,i)=NewOrbs(j,i) end do end do call save_mos call map_deinit(mo_integrals_map) FREE mo_integrals_map mo_coef mo_two_e_integrals_in_map write(6,*) write(6,*) ' ... all done ' end