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remove error, replace symmetry condition

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This commit is contained in:
Yann Damour 2023-01-17 09:49:14 +01:00
parent 0f9b2dbfe4
commit 17add36bda
1 changed files with 11 additions and 3 deletions
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14
src/utils/linear_algebra.irp.f
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@ -1835,13 +1835,21 @@ subroutine restore_symmetry_fast(m,n,A,LDA,thresh)
! Sort ! Sort
call dsort(copy,key,sze) call dsort(copy,key,sze)
!TODO
! Parallelization with OMP
! Jump all the elements below thresh
i = 1
do while (copy(i) <= thresh)
i = i + 1
enddo
! Symmetrize ! Symmetrize
i = 1
do while(i < sze) do while(i < sze)
pi = i pi = i
pf = i pf = i
val = copy(i) val = 1d0/copy(i)
do while (dabs(val - copy(pf+1)) < thresh2) do while (dabs(val * copy(pf+1) - 1d0) < thresh2)
pf = pf + 1 pf = pf + 1
! if pf == sze, copy(pf+1) will not be valid ! if pf == sze, copy(pf+1) will not be valid
if (pf == sze) then if (pf == sze) then