Xavier Andrade edited Forces and geometry optimization.tex  over 9 years ago

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% \vec{R}_\ia)\frac{\partial \phi_{\io}(\vec{r})}{\partial \vec{r}}  \right]\ .  \end{equation}  %  As we show in section \ref{sec:numerical:forces}, this last form has  advantages for the numerical implementation and for the precision of  the result.  This previous transformation has two advantages for numerical implementations:  First, it is not necessary to implement the derivative of the ionic