LJPotential.h File Reference

#include "autopas/utils/ConstexprMath.h"

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Functions
constexpr double	calculateLJPotential (const std::array< double, 3 > &posI, const std::array< double, 3 > &posJ, double cutoff, double sigma, double epsilon)
	Calculates the potential energy between particle i and j using the Lennard Jones 12-6 potential.
constexpr std::array< double, 3 >	calculateLJForce (const std::array< double, 3 > &posI, const std::array< double, 3 > &posJ, double cutoff, double sigma, double epsilon)
	Calculates the force exerted by particle j on particle i using the 12-6 potential of Lennard Jones.
constexpr std::array< double, 3 >	calculateLJVirial (const std::array< double, 3 > &posI, const std::array< double, 3 > &posJ, double cutoff, double sigma, double epsilon)
	Calculates the virial between particle i and j using the Lennard Jones 12-6 potential.
constexpr double	calculateLJVirialTotal (const std::array< double, 3 > &posI, const std::array< double, 3 > &posJ, double cutoff, double sigma, double epsilon)
	Calculates the sum of all components of the virial between particle i and j using the Lennard Jones 12-6 potential.

Detailed Description

Author

D. Martin

Date

13.05.23

A simple reference implementation of the lennard jones potential to calculate expected forces

Function Documentation

calculateLJForce()

constexpr std::array< double, 3 > calculateLJForce ( const std::array< double, 3 > &  posI, const std::array< double, 3 > &  posJ, double  cutoff, double  sigma, double  epsilon  )

constexpr

Calculates the force exerted by particle j on particle i using the 12-6 potential of Lennard Jones.

Parameters

posI	coordinate of the first particle
posJ	coordinate of the second particle
cutoff	the cutoff distance in wich we consider interactions
sigma	sigma value for particles
epsilon	epsilon value for particles

Returns

The force exerted by particle j on particle i

calculateLJPotential()

constexpr double calculateLJPotential ( const std::array< double, 3 > &  posI, const std::array< double, 3 > &  posJ, double  cutoff, double  sigma, double  epsilon  )

constexpr

Calculates the potential energy between particle i and j using the Lennard Jones 12-6 potential.

Parameters

posI	coordinate of the first particle
posJ	coordinate of the second particle
cutoff	the cutoff distance in wich we consider interactions
sigma	sigma value for particles
epsilon	epsilon value for particles

Returns

potential energy

calculateLJVirial()

constexpr std::array< double, 3 > calculateLJVirial ( const std::array< double, 3 > &  posI, const std::array< double, 3 > &  posJ, double  cutoff, double  sigma, double  epsilon  )

constexpr

Calculates the virial between particle i and j using the Lennard Jones 12-6 potential.

Parameters

posI	coordinate of the first particle
posJ	coordinate of the second particle
cutoff	the cutoff distance in wich we consider interactions
sigma	sigma value for particles
epsilon	epsilon value for particles

Returns

virial

calculateLJVirialTotal()

constexpr double calculateLJVirialTotal ( const std::array< double, 3 > &  posI, const std::array< double, 3 > &  posJ, double  cutoff, double  sigma, double  epsilon  )

constexpr

Calculates the sum of all components of the virial between particle i and j using the Lennard Jones 12-6 potential.

Parameters

posI	coordinate of the first particle
posJ	coordinate of the second particle
cutoff	the cutoff distance in wich we consider interactions
sigma	sigma value for particles
epsilon	epsilon value for particles

Returns

sum of all three components of the virial vector