Code review comment for lp:~nickpapior/siesta/4.1-scf-first
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| Nick Papior (nickpapior) wrote | # |
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a60fb26
(Get the code!)
I agree.
I will amend this with a SCF.Mix.First.Force (then it is equivalent to the SCF.Mix.First with another flag).
I will make SCF.Mix.First.Force default to true since this is typically what people *may* expect when going large scale.
-- non-idempotency: probably this has less effects when doing H-mixing. But ideally we should have a simple test that we can use to uncover some of these details. Effectively this is unexplored (from my side?) We should probably have a small test that ensures the DM retains idempotency.
-- Yes.