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…ergy The "Adjusted version" block in threephonon_imaginary_selfenergy_tetrahedron added |psi(b1,b3,b2)|^2 to the (b2,b3) entry and then summed only b3 >= b2. The swapped term couples mode b3 at q' with mode b2 at q'', so it belongs at omega_b3(q') + omega_b2(q''), but it was integrated with the tetrahedron weights of omega_b2(q') + omega_b3(q''). Its occupation factors were also those of the unswapped modes. Remove the block, which keeps the full band sum computed just before it, and loop over all b3 again. Fixes tdep-developers#187.
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Fixes #187.
In
threephonon_imaginary_selfenergy_tetrahedron, the block marked! Adjusted versionadded the swapped matrix element |psi(b1,b3,b2)|² to the (b2, b3) entry. The band loop then ran over b3 ≥ b2 only. The swapped term couples mode b3 at q′ with mode b2 at q″, but it was integrated at ω_b2(q′) + ω_b3(q″) with the occupations of the unswapped modes.This change removes the block and restores the full loop over b3. The full band sum computed just before the block is kept as it was.
Test (details in #187): MgO at 300 K, seven q-points, 40 mode sets, against phono3py 4.8.2 on the same force constants. The median relative difference in Γ at the mode energy falls from 19% to 0.75%. The largest falls from a factor of 7.0 to 3.2%.
Built with Meson and gfortran 16.2.0.