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[fix] mixer inner product #1112

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[fix] mixer inner product #1112

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@toxa81 toxa81 commented Dec 22, 2025 •
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  • "inner product" in Mixer is defined as a sum of a Hartree energy of a density residual + 1/pi of the inner product of magnetization components residuals
  • "size" function in Mixer is removed as unnecessary
  • density_residual_hartree_energy is removed as unnecessary

Because the RMS contribution is now computed from density and magnetization residuals, some reference values in tests changed a bit.

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toxa81 commented Dec 22, 2025 •
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cscs-ci run default

@toxa81 toxa81 self-assigned this Jan 6, 2026
@toxa81 toxa81 requested a review from mtaillefumier January 6, 2026 20:04
@toxa81 toxa81 marked this pull request as ready for review January 6, 2026 20:04
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simonpintarelli commented Jan 7, 2026

cscs-ci run default

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