subroutine print_summary(e_,pt2_data,n_det_,n_occ_pattern_,n_st,s2_) use selection_types implicit none BEGIN_DOC ! Print the extrapolated energy in the output END_DOC integer, intent(in) :: n_det_, n_occ_pattern_, n_st double precision, intent(in) :: e_(n_st), s2_(n_st) type(pt2_type) , intent(in) :: pt2_data integer :: i, k integer :: N_states_p character*(9) :: pt2_string character*(512) :: fmt double precision :: f(n_st) if (do_pt2) then pt2_string = ' ' else pt2_string = '(approx)' endif N_states_p = min(N_det_,n_st) do i=1,N_states_p f(i) = 1.d0/(1.d0+pt2_data % norm2(i)) enddo print *, '' print '(A,I12)', 'Summary at N_det = ', N_det_ print '(A)', '-----------------------------------' print *, '' write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))' write(*,fmt) write(fmt,*) '(13X,', N_states_p, '(6X,A7,1X,I6,10X))' write(*,fmt) ('State',k, k=1,N_states_p) write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))' write(*,fmt) write(fmt,*) '(A13,', N_states_p, '(1X,F14.8,15X))' write(*,fmt) '# E ', e_(1:N_states_p) if (N_states_p > 1) then write(*,fmt) '# Excit. (au)', e_(1:N_states_p)-e_(1) write(*,fmt) '# Excit. (eV)', (e_(1:N_states_p)-e_(1))*27.211396641308d0 endif write(fmt,*) '(A13,', 2*N_states_p, '(1X,F14.8))' write(*,fmt) '# PT2 '//pt2_string, (pt2_data % pt2(k), pt2_data % pt2_err(k), k=1,N_states_p) write(*,fmt) '# rPT2'//pt2_string, (pt2_data % pt2(k)*f(k), pt2_data % pt2_err(k)*f(k), k=1,N_states_p) write(*,'(A)') '#' write(*,fmt) '# E+PT2 ', (e_(k)+pt2_data % pt2(k),pt2_data % pt2_err(k), k=1,N_states_p) write(*,fmt) '# E+rPT2 ', (e_(k)+pt2_data % pt2(k)*f(k),pt2_data % pt2_err(k)*f(k), k=1,N_states_p) if (N_states_p > 1) then write(*,fmt) '# Excit. (au)', ( (e_(k)+pt2_data % pt2(k)-e_(1)-pt2_data % pt2(1)), & dsqrt(pt2_data % pt2_err(k)*pt2_data % pt2_err(k)+pt2_data % pt2_err(1)*pt2_data % pt2_err(1)), k=1,N_states_p) write(*,fmt) '# Excit. (eV)', ( (e_(k)+pt2_data % pt2(k)-e_(1)-pt2_data % pt2(1))*27.211396641308d0, & dsqrt(pt2_data % pt2_err(k)*pt2_data % pt2_err(k)+pt2_data % pt2_err(1)*pt2_data % pt2_err(1))*27.211396641308d0, k=1,N_states_p) endif write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))' write(*,fmt) print *, '' print *, 'N_det = ', N_det_ print *, 'N_states = ', n_st if (s2_eig) then print *, 'N_sop = ', N_occ_pattern_ endif print *, '' do k=1, N_states_p print*,'* State ',k print *, '< S^2 > = ', s2_(k) print *, 'E = ', e_(k) print *, 'Variance = ', pt2_data % variance(k), ' +/- ', pt2_data % variance_err(k) print *, 'PT norm = ', dsqrt(pt2_data % norm2(k)), ' +/- ', 0.5d0*dsqrt(pt2_data % norm2(k)) * pt2_data % norm2_err(k) / pt2_data % norm2(k) print *, 'PT2 = ', pt2_data % pt2(k), ' +/- ', pt2_data % pt2_err(k) print *, 'rPT2 = ', pt2_data % pt2(k)*f(k), ' +/- ', pt2_data % rpt2_err(k) print *, 'E+PT2 '//pt2_string//' = ', e_(k)+pt2_data % pt2(k), ' +/- ', pt2_data % pt2_err(k) print *, 'E+rPT2'//pt2_string//' = ', e_(k)+pt2_data % pt2(k)*f(k), ' +/- ', pt2_data % pt2_err(k)*f(k) print *, '' enddo print *, '-----' if(n_st.gt.1)then print *, 'Variational Energy difference (au | eV)' do i=2, N_states_p print*,'Delta E = ', (e_(i) - e_(1)), & (e_(i) - e_(1)) * 27.211396641308d0 enddo print *, '-----' print*, 'Variational + perturbative Energy difference (au | eV)' do i=2, N_states_p print*,'Delta E = ', (e_(i)+ pt2_data % pt2(i) - (e_(1) + pt2_data % pt2(1))), & (e_(i)+ pt2_data % pt2(i) - (e_(1) + pt2_data % pt2(1))) * 27.211396641308d0 enddo print *, '-----' print*, 'Variational + renormalized perturbative Energy difference (au | eV)' do i=2, N_states_p print*,'Delta E = ', (e_(i)+ pt2_data % pt2(i)*f(i) - (e_(1) + pt2_data % pt2(1)*f(1))), & (e_(i)+ pt2_data % pt2(i)*f(i) - (e_(1) + pt2_data % pt2(1)*f(1))) * 27.211396641308d0 enddo endif call print_energy_components() end subroutine