126 lines
5.3 KiB
Fortran
126 lines
5.3 KiB
Fortran
subroutine print_summary_tc(e_,pt2_data,pt2_data_err,n_det_,n_configuration_,n_st,s2_)
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use selection_types
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implicit none
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BEGIN_DOC
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! Print the extrapolated energy in the output
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END_DOC
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integer, intent(in) :: n_det_, n_configuration_, n_st
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double precision, intent(in) :: e_(n_st), s2_(n_st)
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type(pt2_type) , intent(in) :: pt2_data, pt2_data_err
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integer :: i, k
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integer :: N_states_p
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character*(9) :: pt2_string
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character*(512) :: fmt
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double precision, allocatable :: pt2_minus(:),pt2_plus(:),pt2_tot(:), pt2_abs(:),pt1_norm(:),rpt2_tot(:)
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double precision, allocatable :: error_pt2_minus(:), error_pt2_plus(:), error_pt2_tot(:), error_pt2_abs(:)
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if (do_pt2) then
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pt2_string = ' '
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else
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pt2_string = '(approx)'
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endif
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N_states_p = min(N_det_,n_st)
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allocate(pt2_minus(N_states_p),pt2_plus(N_states_p),pt2_tot(N_states_p), pt2_abs(N_states_p),pt1_norm(N_states_p),rpt2_tot(N_states_p))
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allocate(error_pt2_minus(N_states_p), error_pt2_plus(N_states_p), error_pt2_tot(N_states_p), error_pt2_abs(N_states_p))
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do k = 1, N_states_p
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pt2_plus(k) = pt2_data % variance(k)
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pt2_minus(k) = pt2_data % pt2(k)
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pt2_abs(k) = pt2_plus(k) - pt2_minus(k)
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pt2_tot(k) = pt2_plus(k) + pt2_minus(k)
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pt1_norm(k) = pt2_data % overlap(k,k)
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rpt2_tot(k) = pt2_tot(k) / (1.d0 + pt1_norm(k))
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error_pt2_minus(k) = pt2_data_err % pt2(k)
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error_pt2_plus(k) = pt2_data_err % variance(k)
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error_pt2_tot(k) = dsqrt(error_pt2_minus(k)**2+error_pt2_plus(k)**2)
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error_pt2_abs(k) = error_pt2_tot(k) ! same variance because independent variables
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enddo
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k=1
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write(*,'(A40,X,I10,X,100(F16.8,X))')'Ndet,E,E+PT2,pt2_minus,pt2_plus,pt2_abs=',n_det_,e_(k),e_(k) + pt2_tot(k),e_(k) + rpt2_tot(k),pt2_minus(k), pt2_plus(k),pt2_abs(k)
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print *, ''
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print '(A,I12)', 'Summary at N_det = ', N_det_
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print '(A)', '-----------------------------------'
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print *, ''
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write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))'
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write(*,fmt)
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write(fmt,*) '(13X,', N_states_p, '(6X,A7,1X,I6,10X))'
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write(*,fmt) ('State',k, k=1,N_states_p)
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write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))'
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write(*,fmt)
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write(fmt,*) '(A13,', N_states_p, '(1X,F14.8,15X))'
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write(*,fmt) '# E ', e_(1:N_states_p)
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if (N_states_p > 1) then
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write(*,fmt) '# Excit. (au)', e_(1:N_states_p)-e_(1)
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write(*,fmt) '# Excit. (eV)', (e_(1:N_states_p)-e_(1))*27.211396641308d0
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endif
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write(fmt,*) '(A13,', 2*N_states_p, '(1X,F14.8))'
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write(*,fmt) '# PT2 '//pt2_string, (pt2_tot(k), error_pt2_tot(k), k=1,N_states_p)
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write(*,fmt) '# rPT2'//pt2_string, (rpt2_tot(k), error_pt2_tot(k), k=1,N_states_p)
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write(*,'(A)') '#'
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write(*,fmt) '# E+PT2 ', (e_(k)+pt2_tot(k) ,error_pt2_tot(k), k=1,N_states_p)
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write(*,fmt) '# E+rPT2 ', (e_(k)+rpt2_tot(k),error_pt2_tot(k), k=1,N_states_p)
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if (N_states_p > 1) then
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write(*,fmt) '# Excit. (au)', ( (e_(k)+pt2_tot(k)-e_(1)-pt2_tot(1)), &
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dsqrt(error_pt2_tot(k)*error_pt2_tot(k)+error_pt2_tot(1)*error_pt2_tot(1)), k=1,N_states_p)
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write(*,fmt) '# Excit. (eV)', ( (e_(k)+pt2_tot(k)-e_(1)-pt2_tot(1))*27.211396641308d0, &
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dsqrt(error_pt2_tot(k)*error_pt2_tot(k)+error_pt2_tot(1)*error_pt2_tot(1))*27.211396641308d0, k=1,N_states_p)
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endif
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write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))'
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write(*,fmt)
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print *, ''
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print *, 'N_det = ', N_det_
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print *, 'N_states = ', n_st
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if (s2_eig) then
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print *, 'N_cfg = ', N_configuration_
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if (only_expected_s2) then
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print *, 'N_csf = ', N_csf
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endif
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endif
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print *, ''
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do k=1, N_states_p
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print*,'* State ',k
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print *, '< S^2 > = ', s2_(k)
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print *, 'E = ', e_(k)
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print *, 'PT norm = ', pt1_norm(k)
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print *, 'PT2 = ', pt2_tot(k), ' +/- ', error_pt2_tot(k)
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print *, 'rPT2 = ', rpt2_tot(k), ' +/- ', error_pt2_tot(k)
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print *, 'E+PT2 '//pt2_string//' = ', e_(k)+pt2_tot(k) , ' +/- ', error_pt2_tot(k)
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print *, 'E+rPT2'//pt2_string//' = ', e_(k)+rpt2_tot(k), ' +/- ', error_pt2_tot(k)
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print *, 'Positive PT2 = ',pt2_plus(k),' +/- ',error_pt2_plus(k)
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print *, 'Negative PT2 = ',pt2_minus(k),' +/- ',error_pt2_minus(k)
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print *, 'Abs PT2 = ',pt2_abs(k), ' +/- ',error_pt2_abs(k)
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print *, ''
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enddo
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print *, '-----'
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if(n_st.gt.1)then
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print *, 'Variational Energy difference (au | eV)'
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do i=2, N_states_p
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print*,'Delta E = ', (e_(i) - e_(1)), &
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(e_(i) - e_(1)) * 27.211396641308d0
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enddo
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print *, '-----'
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print*, 'Variational + perturbative Energy difference (au | eV)'
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do i=2, N_states_p
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print*,'Delta E = ', (e_(i)+ pt2_tot(i) - (e_(1) + pt2_tot(1))), &
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(e_(i)+ pt2_tot(i) - (e_(1) + pt2_tot(1))) * 27.211396641308d0
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enddo
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print *, '-----'
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print*, 'Variational + renormalized perturbative Energy difference (au | eV)'
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do i=2, N_states_p
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print*,'Delta E = ', (e_(i)+ rpt2_tot(i) - (e_(1) + rpt2_tot(1))), &
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(e_(i)+ rpt2_tot(i) - (e_(1) + rpt2_tot(1))) * 27.211396641308d0
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enddo
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endif
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! call print_energy_components()
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end subroutine
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