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Merge pull request #197 from Ydrnan/qp2_dev 

fix error pt2
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Anthony Scemama 2022-04-11 14:21:52 +02:00 committed by GitHub
parent c102795499 52c460367d
commit 76b5fed5c1
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1 changed files with 6 additions and 5 deletions
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src/cipsi/selection.irp.f
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@ -834,12 +834,13 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
endif
end select
end do
! To force the inclusion of determinants with a positive pt2 contribution
if (e_pert(istate) > 1d-8) then
w = -huge(1.0)
endif
! To force the inclusion of determinants with a positive pt2 contribution
if (e_pert(istate) > 1d-8) then
w = -huge(1.0)
endif
end do
!!!BEGIN_DEBUG
! ! To check if the pt2 is taking determinants already in the wf