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Bug in integrals

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This commit is contained in:
Anthony Scemama 2016-10-10 17:08:53 +02:00
parent 764a46230f
commit 6e897584e9
1 changed files with 3 additions and 3 deletions
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6
src/Integrals_Bielec/mo_bi_integrals.irp.f
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@ -240,9 +240,9 @@ subroutine add_integrals_to_map(mask_ijkl)
exit exit
endif endif
bielec_tmp_1(i) = c*bielec_tmp_3(i,j0,k0) bielec_tmp_1(i) = c*bielec_tmp_3(i,j0,k0)
! enddo enddo
!
! do i = 1, min(k,j1-i1) do i = 1, min(k,j1-i1)
if (abs(bielec_tmp_1(i)) < mo_integrals_threshold) then if (abs(bielec_tmp_1(i)) < mo_integrals_threshold) then
cycle cycle
endif endif