subroutine print_summary(e_,pt2_,error_) implicit none BEGIN_DOC ! Print the extrapolated energy in the output END_DOC double precision, intent(in) :: e_(N_states), pt2_(N_states), error_(N_states) integer :: i, k integer :: N_states_p character*(8) :: pt2_string character*(512) :: fmt if (do_pt2) then pt2_string = ' ' else pt2_string = '(approx)' endif N_states_p = min(N_det,N_states) print *, '' print '(A,I12)', 'Summary at N_det = ', N_det print '(A)', '-----------------------------------' print *, '' write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))' write(*,fmt) write(fmt,*) '(12X,', 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,*) '(A12,', 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,*) '(A12,', 2*N_states_p, '(1X,F14.8))' write(*,fmt) '# PT2'//pt2_string, (pt2_(k), error_(k), k=1,N_states_p) write(*,'(A)') '#' write(*,fmt) '# E+PT2 ', (e_(k)+pt2_(k),error_(k), k=1,N_states_p) if (N_states_p > 1) then write(*,fmt) '# Excit. (au)', ( (e_(k)+pt2_(k)-e_(1)-pt2_(1)), & dsqrt(error_(k)*error_(k)+error_(1)*error_(1)), k=1,N_states_p) write(*,fmt) '# Excit. (eV)', ( (e_(k)+pt2_(k)-e_(1)-pt2_(1))*27.211396641308d0, & dsqrt(error_(k)*error_(k)+error_(1)*error_(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_states do k=1, N_states_p print*,'State ',k print *, 'PT2 = ', pt2_(k) print *, 'E = ', e_(k) print *, 'E+PT2'//pt2_string//' = ', e_(k)+pt2_(k), ' +/- ', error_(k) enddo print *, '-----' if(N_states.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_(i) - (e_(1) + pt2_(1))), & (e_(i)+ pt2_(i) - (e_(1) + pt2_(1))) * 27.211396641308d0 enddo endif end subroutine