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Improve nijbo access locality in density calculation #329

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4 changes: 2 additions & 2 deletions src/MOZYME/density_for_MOZYME.F90
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Original file line number Diff line number Diff line change
Expand Up @@ -79,8 +79,8 @@ subroutine density_for_MOZYME (p, mode, nclose_loc, partp)
p(l) = p(l) + cocc(k2) * sum
end do
end do
else if (j > k .and. nijbo (j, k) >= 0) then
l = nijbo (j, k)
else if (j > k .and. nijbo (k, j) >= 0) then
l = nijbo (k, j)
do j1 = 1, nj
sum = cocc(ja+j1+loop)
do k1 = 1, iorbs(k)
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