pele
Python energy landscape explorer
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pele::InverseIntPower_interaction< POW > Struct Template Reference

#include <inversepower.h>

List of all members.

Public Member Functions

 InverseIntPower_interaction (double eps, Array< double > const radii)
double energy (double r2, size_t atomi, size_t atomj) const
double energy_gradient (double r2, double *gij, size_t atomi, size_t atomj) const
double energy_gradient_hessian (double r2, double *gij, double *hij, size_t atomi, size_t atomj) const

Public Attributes

double const _eps
double const _pow
Array< double > const _radii

Detailed Description

template<int POW>
struct pele::InverseIntPower_interaction< POW >

Definition at line 106 of file inversepower.h.


Constructor & Destructor Documentation

template<int POW>
pele::InverseIntPower_interaction< POW >::InverseIntPower_interaction ( double  eps,
Array< double > const  radii 
) [inline]

Definition at line 111 of file inversepower.h.


Member Function Documentation

template<int POW>
double pele::InverseIntPower_interaction< POW >::energy ( double  r2,
size_t  atomi,
size_t  atomj 
) const [inline]

Definition at line 118 of file inversepower.h.

template<int POW>
double pele::InverseIntPower_interaction< POW >::energy_gradient ( double  r2,
double *  gij,
size_t  atomi,
size_t  atomj 
) const [inline]

Definition at line 133 of file inversepower.h.

template<int POW>
double pele::InverseIntPower_interaction< POW >::energy_gradient_hessian ( double  r2,
double *  gij,
double *  hij,
size_t  atomi,
size_t  atomj 
) const [inline]

Definition at line 152 of file inversepower.h.


Member Data Documentation

template<int POW>
double const pele::InverseIntPower_interaction< POW >::_eps

Definition at line 107 of file inversepower.h.

template<int POW>
double const pele::InverseIntPower_interaction< POW >::_pow

Definition at line 108 of file inversepower.h.

template<int POW>
Array<double> const pele::InverseIntPower_interaction< POW >::_radii

Definition at line 109 of file inversepower.h.


The documentation for this struct was generated from the following file:
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