program save_for_qmc integer :: iunit logical :: exists double precision :: e_ref ! Determinants read_wf = .True. TOUCH read_wf print *, "N_det = ", N_det call write_spindeterminants ! Reference Energy if (do_pseudo) then call write_pseudopotential endif call system( & 'mkdir -p '//trim(ezfio_filename)//'/simulation ;' // & 'cp '//trim(ezfio_filename)//'/.version '//trim(ezfio_filename)//'/simulation/.version ; ' // & 'mkdir -p '//trim(ezfio_filename)//'/properties ;' // & 'cp '//trim(ezfio_filename)//'/.version '//trim(ezfio_filename)//'/properties/.version ; ' // & 'echo T > '//trim(ezfio_filename)//'/properties/e_loc' & ) iunit = 13 open(unit=iunit,file=trim(ezfio_filename)//'/simulation/e_ref',action='write') call ezfio_has_fci_energy_pt2(exists) if (exists) then call ezfio_get_fci_energy_pt2(e_ref) else call ezfio_has_fci_energy(exists) if (exists) then call ezfio_get_fci_energy(e_ref) else call ezfio_has_hartree_fock_energy(exists) if (exists) then call ezfio_get_hartree_fock_energy(e_ref) else e_ref = 0.d0 endif endif endif write(iunit,*) e_ref close(iunit) call export_trexio(.True., .True.) end ! ---