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PCMQtotTol

Section Hamiltonian::PCM
Type float
Default 0.5

If PCMRenormCharges=.true. and $\delta Q = |[\sum_i q_i| - ((\epsilon-1)/\epsilon)|Q_M]|>PCMQtotTol$ the polarization charges will be normalized as $q_i^\prime=q_i + signfunction(e, n, \delta Q) (q_i/q_{tot})\delta Q$ with $q_{tot} = \sum_i q_i$. For values of $\delta Q > 0.5$ (printed by the code in the file pcm/pcm_info.out) even, if polarization charges are renormalized, the calculated results might be inaccurate or erroneous.

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