Feature: move scf_ene_thr before mix_rho
#5375
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mohanchen
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Oct 31, 2024
Fisherd99
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Mar 31, 2025
* add the energy threshold for SCF before mix_rho * delete the energy threshold in iter_finish() * calculate the energy of output density every iteration and output it * only update_pot for scf_ene_thr>0
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Fix #5011
In previous PR #5357, I add the energy threshold in
iter_finish. We find it may result in some problems forscf_ene_thrconverges whilescf_thrdoes not converge. In that case, the output density is mixed, while the output energy is not mixed. This PR fixes it.