ATPotential.h File Reference

#include <tuple>
#include "autopas/utils/ArrayMath.h"
#include "autopas/utils/ConstexprMath.h"

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Functions
constexpr double	calculateATPotential (const std::array< double, 3 > &posI, const std::array< double, 3 > &posJ, const std::array< double, 3 > &posK, double cutoff, double nu)
	Calculates the potential energy between particles i, j and k using the Axilrod Teller potential.
constexpr std::array< std::array< double, 3 >, 3 >	calculateATForce (const std::array< double, 3 > &posI, const std::array< double, 3 > &posJ, const std::array< double, 3 > &posK, double cutoff, double nu)
	Calculates the forces exerted on three particles using the Axilrod-Teller potential.
constexpr std::array< std::array< double, 3 >, 3 >	calculateATVirials (const std::array< double, 3 > &posI, const std::array< double, 3 > &posJ, const std::array< double, 3 > &posK, double cutoff, double nu)
	Calculates the virial between three particles i,j,k from the Axilrod-Teller potential.
constexpr double	calculateATVirialTotal (const std::array< double, 3 > &posI, const std::array< double, 3 > &posJ, const std::array< double, 3 > &posK, double cutoff, double nu)
	Calculates the sum of all components of the virial between particle i, j, k using the Axilrod-Teller potential.
constexpr std::array< double, 3 >	calculateATVirialTotalPerParticle (const std::array< double, 3 > &posI, const std::array< double, 3 > &posJ, const std::array< double, 3 > &posK, double cutoff, double nu)
	Returns the sum of all components of the virial for each particle i, j, k individually using the Axilrod-Teller potential.

Detailed Description

Author

muehlhaeusser

Date

29.08.23

A simple reference implementation of the axilrod teller potential to calculate expected forces

Function Documentation

calculateATForce()

constexpr std::array< std::array< double, 3 >, 3 > calculateATForce ( const std::array< double, 3 > &  posI, const std::array< double, 3 > &  posJ, const std::array< double, 3 > &  posK, double  cutoff, double  nu  )

constexpr

Calculates the forces exerted on three particles using the Axilrod-Teller potential.

Parameters

posI	coordinate of the first particle
posJ	coordinate of the second particle
posK	coordinate of the third particle
cutoff	the cutoff distance in which we consider interactions
nu	Axilrod-Teller Factor

Returns

The forces exerted on particle i, particle j, particle k

calculateATPotential()

constexpr double calculateATPotential ( const std::array< double, 3 > &  posI, const std::array< double, 3 > &  posJ, const std::array< double, 3 > &  posK, double  cutoff, double  nu  )

constexpr

Calculates the potential energy between particles i, j and k using the Axilrod Teller potential.

Here we use the original formula with trigonometric functions.

Parameters

posI	coordinate of the first particle
posJ	coordinate of the second particle
posK	coordinate of the third particle
cutoff	the cutoff distance in which we consider interactions
nu	nu value for particles

Returns

potential energy

calculateATVirials()

constexpr std::array< std::array< double, 3 >, 3 > calculateATVirials ( const std::array< double, 3 > &  posI, const std::array< double, 3 > &  posJ, const std::array< double, 3 > &  posK, double  cutoff, double  nu  )

constexpr

Calculates the virial between three particles i,j,k from the Axilrod-Teller potential.

Parameters

posI	coordinate of the first particle
posJ	coordinate of the second particle
posK	coordinate of the third particle
cutoff	the cutoff distance in which we consider interactions
nu	Axilrod-Teller Factor

Returns

virial

calculateATVirialTotal()

constexpr double calculateATVirialTotal ( const std::array< double, 3 > &  posI, const std::array< double, 3 > &  posJ, const std::array< double, 3 > &  posK, double  cutoff, double  nu  )

constexpr

Calculates the sum of all components of the virial between particle i, j, k using the Axilrod-Teller potential.

Parameters

posI	coordinate of the first particle
posJ	coordinate of the second particle
posK	coordinate of the third particle
cutoff	the cutoff distance in which we consider interactions
nu	Axilrod-Teller Factor

Returns

sum of all three components of the virial vector

calculateATVirialTotalPerParticle()

constexpr std::array< double, 3 > calculateATVirialTotalPerParticle ( const std::array< double, 3 > &  posI, const std::array< double, 3 > &  posJ, const std::array< double, 3 > &  posK, double  cutoff, double  nu  )

constexpr

Returns the sum of all components of the virial for each particle i, j, k individually using the Axilrod-Teller potential.

Parameters

posI	coordinate of the first particle
posJ	coordinate of the second particle
posK	coordinate of the third particle
cutoff	the cutoff distance in which we consider interactions
nu	Axilrod-Teller Factor

Returns

sum of all three components of the virial vector