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102 lines
3.7 KiB
Fortran
102 lines
3.7 KiB
Fortran
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subroutine print_summary(e_,pt2_,error_,variance_,norm_,n_det_,n_occ_pattern_,n_st,s2_)
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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_occ_pattern_, n_st
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double precision, intent(in) :: e_(n_st), pt2_(n_st), variance_(n_st), norm_(n_st), error_(n_st), s2_(n_st)
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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 :: f(n_st)
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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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do i=1,N_states_p
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f(i) = 1.d0/(1.d0+norm_(i))
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enddo
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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,*) '(12X,', 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,*) '(A12,', 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_(k), error_(k), k=1,N_states_p)
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write(*,'(A)') '#'
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write(*,fmt) '# E+PT2 ', (e_(k)+pt2_(k),error_(k), k=1,N_states_p)
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write(*,fmt) '# E+rPT2 ', (e_(k)+pt2_(k)*f(k),error_(k)*f(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_(k)-e_(1)-pt2_(1)), &
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dsqrt(error_(k)*error_(k)+error_(1)*error_(1)), k=1,N_states_p)
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write(*,fmt) '# Excit. (eV)', ( (e_(k)+pt2_(k)-e_(1)-pt2_(1))*27.211396641308d0, &
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dsqrt(error_(k)*error_(k)+error_(1)*error_(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_sop = ', N_occ_pattern_
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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 *, 'Variance = ', variance_(k)
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print *, 'PT norm = ', dsqrt(norm_(k))
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print *, 'PT2 = ', pt2_(k)
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print *, 'rPT2 = ', pt2_(k)*f(k)
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print *, 'E+PT2 '//pt2_string//' = ', e_(k)+pt2_(k), ' +/- ', error_(k)
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print *, 'E+rPT2'//pt2_string//' = ', e_(k)+pt2_(k)*f(k), ' +/- ', error_(k)*f(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_(i) - (e_(1) + pt2_(1))), &
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(e_(i)+ pt2_(i) - (e_(1) + pt2_(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)+ pt2_(i)*f(i) - (e_(1) + pt2_(1)*f(1))), &
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(e_(i)+ pt2_(i)*f(i) - (e_(1) + pt2_(1)*f(1))) * 27.211396641308d0
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enddo
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endif
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end subroutine
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