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RIRS: fix bounds of grids for geometries with mixed atom kinds (#5391)

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Co-authored-by: Claude <noreply@anthropic.com>
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Max Graml 2026-06-14 12:47:27 +02:00 • committed by GitHub
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src/gw_large_cell_gamma_ri_rs.F
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@ -242,7 +242,9 @@ CONTAINS
atomic_center(:) = particle_set(atom_idx)%r(:)
start_idx = ri_rs_grid_offsets(atom_idx)
end_idx = ri_rs_grid_offsets(atom_idx + 1) - 1
! offsets are filled in kind-grouped order, so offsets(atom_idx+1) belongs to an
! unrelated atom when elements are interleaved in the geometry; span from own kind
end_idx = start_idx + bs_env%ri_rs%grid_cache(ikind)%npts - 1
!! Shift the cached origin grid by the atom's center
ri_rs_grid_points(1, start_idx:end_idx) = bs_env%ri_rs%grid_cache(ikind)%raw_points(1, :) + atomic_center(1)