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This commit is contained in:
Paolo Giannozzi 2025-07-01 18:08:59 +02:00
parent 0e7c9e9d6d
commit ff995860d4
1 changed files with 1 additions and 1 deletions
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upflib/simpsn.f90
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@ -44,7 +44,7 @@ SUBROUTINE simpson(mesh, func, rab, asum)
asum = (asum + func(1)*rab(1) + func(mesh)*rab(mesh)) * r12
ELSE
!! mesh is even, use the same formula as in DFTK:
!! ... + 4/3*f(n-3) + 15/12*f(n-2) + f(n-1) + 5/12*f(n)
!! ... + 2/3*f(n-3) + 15/12*f(n-2) + f(n-1) + 5/12*f(n)
asum = (asum + func(1)*rab(1) - func(mesh-2)*rab(mesh-2) * 0.25_dp &
+ func(mesh-1)*rab(mesh-1) &
+ func(mesh) *rab(mesh) * 1.25_dp ) * r12