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Dynamic weights for better selection
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@ -333,6 +333,14 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in)
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pt2(k) = 0.d0
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enddo
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! Adjust PT2 weights for next selection
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double precision :: pt2_avg
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pt2_avg = sum(pt2) / dble(N_states)
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do k=1,N_states
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pt2_match_weight(k) *= (pt2(k)/pt2_avg)**2
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enddo
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SOFT_TOUCH pt2_match_weight
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end subroutine
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@ -1,11 +1,20 @@
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use bitmasks
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BEGIN_PROVIDER [ double precision, pt2_match_weight, (N_states) ]
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implicit none
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BEGIN_DOC
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! Weights adjusted along the selection to make the PT2 contributions
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! of each state coincide.
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END_DOC
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pt2_match_weight = 1.d0
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, selection_weight, (N_states) ]
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implicit none
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BEGIN_DOC
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! Weights used in the selection criterion
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END_DOC
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selection_weight(1:N_states) = c0_weight(1:N_states)
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selection_weight(1:N_states) = c0_weight(1:N_states) * pt2_match_weight(1:N_states)
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END_PROVIDER
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@ -131,6 +131,14 @@ subroutine ZMQ_selection(N_in, pt2, variance, norm)
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norm(k) = norm(k) * f(k)
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enddo
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! Adjust PT2 weights for next selection
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double precision :: pt2_avg
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pt2_avg = sum(pt2) / dble(N_states)
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do k=1,N_states
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pt2_match_weight(k) *= (pt2(k)/pt2_avg)**2
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enddo
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SOFT_TOUCH pt2_match_weight
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end subroutine
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