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Match PT2 instead of rPT2
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@ -29,7 +29,7 @@ subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st)
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double precision, intent(in) :: variance(N_st)
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double precision, intent(in) :: norm(N_st)
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double precision :: avg, pt2_rpt2(N_st), element, dt, x
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double precision :: avg, rpt2(N_st), element, dt, x
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integer :: k
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integer, save :: i_iter=0
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integer, parameter :: i_itermax = 1
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@ -49,13 +49,13 @@ subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st)
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dt = 1.0d0
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do k=1,N_st
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! PT2 + rPT2
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pt2_rpt2(k) = pt2(k)* (1.d0 + 1.d0/(1.d0 + norm(k)))
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! rPT2
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rpt2(k) = pt2(k)* (1.d0 + 1.d0/(1.d0 + norm(k)))
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enddo
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avg = sum(pt2_rpt2(1:N_st)) / dble(N_st) - 1.d-32 ! Avoid future division by zero
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avg = sum(pt2(1:N_st)) / dble(N_st) - 1.d-32 ! Avoid future division by zero
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do k=1,N_st
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element = exp(dt*(pt2_rpt2(k)/avg -1.d0))
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element = exp(dt*(pt2(k)/avg -1.d0))
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element = min(2.0d0 , element)
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element = max(0.5d0 , element)
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memo_pt2(k,i_iter) = element
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