Struct frenkel_interaction#
Defined in File frenkel.hpp
Inheritance Relationships#
Base Type#
public pele::BaseInteraction(Struct BaseInteraction)
Struct Documentation#
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struct frenkel_interaction : public pele::BaseInteraction#
Pairwise interaction for Frenkel potential as defined in equation 3 in https://arxiv.org/abs/1910.05746.
Public Functions
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inline frenkel_interaction(double sig, double eps, double rcut)#
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inline virtual double energy(double r2, double dij) const#
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inline virtual double energy_gradient(double r2, double *gij, double dij) const#
- inline virtual double energy_gradient_hessian(
- double r2,
- double *gij,
- double *hij,
- double dij
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inline frenkel_interaction(double sig, double eps, double rcut)#