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fix error pt2
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c102795499
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@ -834,12 +834,13 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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endif
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end select
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end do
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! To force the inclusion of determinants with a positive pt2 contribution
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if (e_pert(istate) > 1d-8) then
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w = -huge(1.0)
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endif
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! To force the inclusion of determinants with a positive pt2 contribution
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if (e_pert(istate) > 1d-8) then
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w = -huge(1.0)
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endif
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end do
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!!!BEGIN_DEBUG
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! ! To check if the pt2 is taking determinants already in the wf
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