Struct morse_interaction#
Defined in File morse.hpp
Inheritance Relationships#
Base Type#
public pele::BaseInteraction(Struct BaseInteraction)
Struct Documentation#
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struct morse_interaction : public pele::BaseInteraction#
Define a pairwise interaction for morse with a cutoff.
The potential goes is continuous but not smooth.
Public Functions
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inline morse_interaction(double rho, double r0, double A)#
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inline virtual double energy(double r2, const double dij) const#
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inline virtual double energy_gradient(double r2, double *gij, const double dij) const#
- inline virtual double energy_gradient_hessian(
- double r2,
- double *gij,
- double *hij,
- const double dij
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inline morse_interaction(double rho, double r0, double A)#