LennardJonesForceShift¶
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class
LennardJonesForceShift
: public feasst::LennardJonesAlpha¶ The Lennard-Jones potential, \(U_{LJ}\) is described in LennardJones. This class implements the force shfited (FS) version which ensures both \(U(r_c)=0\) and \(\left.\frac{\partial U}{\partial r}\right|_{r=r_c}=0\).
\( U_{LJ}^{FS}(r) = \left\{ \begin{array}{lr} U_{LJ}(r) - U_{LJ}(r_c) - \left.\frac{\partial U}{\partial r}\right|_{r=r_c} (r - r_c) & : r < r_c \\ 0 & r \ge r_c \end{array} \right. \)
Public Functions
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void
precompute
(const ModelParams &existing)¶ Precompute the shift factor for optimization, given existing model parameters.
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void
set_alpha
(const double alpha)¶ Set the value of \(\alpha\). The default value is 6.
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void
serialize
(std::ostream &ostr) const¶ Output a serialized version of the existing model.
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void