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Merge pull request #304 from Ydrnan/dev-fix

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fix bug restore_symmetry
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Anthony Scemama 2023-07-20 14:26:37 +02:00 committed by GitHub
commit 03b6ce807a
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1 changed files with 9 additions and 1 deletions
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src/utils/linear_algebra.irp.f
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@ -1661,7 +1661,15 @@ subroutine restore_symmetry(m,n,A,LDA,thresh)
! Update i
i = i + 1
enddo
copy(i:) = 0.d0
! To nullify the remaining elements that are below the threshold
if (i == sze) then
if (-copy(i) <= thresh) then
copy(i) = 0d0
endif
else
copy(i:) = 0.d0
endif
!$OMP PARALLEL if (sze>10000) &
!$OMP SHARED(m,sze,copy_sign,copy,key,A,ii,jj) &