Code review comment for lp:~nickpapior/siesta/4.1-naive-aux-cell
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| Nick Papior (nickpapior) wrote | # |
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0e1f616
(Get the code!)
1) Yes, that error will (should) only happen in MD simulations when the lattice parameters reduces during the optimization (as far as I know).
2) By looking at m_new_dm I think this is already the case. The DM gets re-initialized if the supercell changes. If so the DM history is reset, and the DM gets atomicly initialized.
Yes, the Naive-aux-cell gives the safest auxiliary cell with a minimum of 3x3x3 because it does not take into account actual atomic positions. This is rather unfortunate but will be handled once we have a DM(nsc) -> DM(nsc') routine.