Code review comment for lp:~nickpapior/siesta/4.1-superc-gamma

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Alberto Garcia (albertog) wrote :

It looks good. Indeed more clear.

The only remaining problem is that, I think, the proper logic for choosing between dminim and zminim in the OMM method is based on the supercell (no_u == no_s) and not on whether the gamma point only is used. In other words. dminim will not work if we use a supercell with the gamma point.
There are places where it is obvious where to put a call to "MODP", but in other cases I am not sure.

So pending a possible optimization of this, I am going to merge retaining the "supercell" logic for this in compute_dm and post_scf_work.

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