Code review comment for lp:~nickpapior/siesta/4.1-init-DM
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| Alberto Garcia (albertog) wrote | # |
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0e1f616
(Get the code!)
I was trying to frame the issue in a more general setting to understand it better.
And my "unphysical" label refers just to not including system-specific 'bonding' effects.
From what you say I might have missed an important more concrete point: is the current
algorithm not giving atomic-charge superpositions in all cases?
I thought we had fixed this (in a zeroth order approximation) in rev 576 of 4.0, which deals with the (arguably pathological) case of severe folding (diagonal images) and gamma-point.
Are there any other cases in which rho(r)[DM_initial] is not a perfect superposition of atomic charges?