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skip electron in mixture valence calculation #67

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Merged
markleader merged 1 commit into from
Mar 23, 2026
Merged

skip electron in mixture valence calculation #67

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2 changes: 2 additions & 0 deletions source/mixture.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -728,6 +728,8 @@ subroutine mixture_get_valence(self, vm, vp)
! Loop over the species
vm = 0.0d0; vp = 0.0d0
do i = 1, ne
! "E" is a pseudo-element used for ionized bookkeeping, not a real atom.
if (self%element_names(i) == 'E') cycle
v = get_atom_valence(self%element_names(i))
if (v < 0.0d0) then
vm(i) = vm(i) + v
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17 changes: 17 additions & 0 deletions source/mixture_test.pf
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Expand Up @@ -74,6 +74,23 @@ contains

end subroutine

@test
subroutine test_get_valence_ignores_electron
type(Mixture) :: mix
real(dp) :: vm(2), vp(2)
real(dp), parameter :: tol = 1.d-14

mix = Mixture(all_thermo, ['N2 ', 'N2+', 'N ', 'N+ ', 'e- '], ions=.true.)
call mix%get_valence(vm, vp)

@assertEqual('N', mix%element_names(1))
@assertEqual('E', mix%element_names(2))
@assertTrue(abs(vm(1)) <= tol)
@assertTrue(abs(vp(1)) <= tol)
@assertTrue(abs(vm(2)) <= tol)
@assertTrue(abs(vp(2)) <= tol)
end subroutine

@test
subroutine test_sort_condensed

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