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EnergyAlt class misses the potential shift #79

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timcallow opened this issue Aug 24, 2021 · 0 comments · Fixed by #81
Closed

EnergyAlt class misses the potential shift #79

timcallow opened this issue Aug 24, 2021 · 0 comments · Fixed by #81
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@timcallow
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In the EnergyAlt class, the total energy is computed using an alternative method (sum over the eigenvalues and subtracting the integral over the Hxc potential, \int dr n(r) v_Hxc(r)).

If this approach is used and config.v_shift=True, then the constant shift in the eigenvalues must be compensated for by an equal and opposite term in the potential integral. Currently, this is not done.

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