kim-api  2.1.3+v2.1.3.GNU
An Application Programming Interface (API) for the Knowledgebase of Interatomic Models (KIM).
Classes | Macros | Typedefs | Functions
LennardJones612Implementation.hpp File Reference
#include "KIM_LogMacros.hpp"
#include "LennardJones612.hpp"
#include <cmath>
#include <vector>
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class  LennardJones612Implementation


#define DIMENSION   3
#define ONE   1.0
#define HALF   0.5
#define LENNARD_JONES_PHI(exshift)
#define KIM_LOGGER_OBJECT_NAME   modelCompute


typedef int() GetNeighborFunction(void const *const, int const, int *const, int const **const)
typedef double VectorOfSizeDIM[DIMENSION]
typedef double VectorOfSizeSix[6]


void AllocateAndInitialize2DArray (double **&arrayPtr, int const extentZero, int const extentOne)
void Deallocate2DArray (double **&arrayPtr)

Macro Definition Documentation


#define DIMENSION   3

Definition at line 39 of file LennardJones612Implementation.hpp.


#define HALF   0.5

Definition at line 41 of file LennardJones612Implementation.hpp.


#define KIM_LOGGER_OBJECT_NAME   modelCompute

Definition at line 284 of file LennardJones612Implementation.hpp.


#define LENNARD_JONES_PHI (   exshift)
phi = r6iv \
* (constFourEpsSig12_2D[iSpecies][jSpecies] * r6iv \
- constFourEpsSig6_2D[iSpecies][jSpecies]) exshift;

Definition at line 277 of file LennardJones612Implementation.hpp.



Definition at line 43 of file LennardJones612Implementation.hpp.


#define ONE   1.0

Definition at line 40 of file LennardJones612Implementation.hpp.



Definition at line 46 of file LennardJones612Implementation.hpp.



Definition at line 47 of file LennardJones612Implementation.hpp.



Definition at line 45 of file LennardJones612Implementation.hpp.



Definition at line 48 of file LennardJones612Implementation.hpp.

Typedef Documentation

◆ GetNeighborFunction

typedef int() GetNeighborFunction(void const *const, int const, int *const, int const **const)

Definition at line 58 of file LennardJones612Implementation.hpp.

◆ VectorOfSizeDIM

typedef double VectorOfSizeDIM[DIMENSION]

Definition at line 63 of file LennardJones612Implementation.hpp.

◆ VectorOfSizeSix

typedef double VectorOfSizeSix[6]

Definition at line 64 of file LennardJones612Implementation.hpp.

Function Documentation

◆ AllocateAndInitialize2DArray()

void AllocateAndInitialize2DArray ( double **&  arrayPtr,
int const  extentZero,
int const  extentOne 

Definition at line 1094 of file LennardJones612Implementation.cpp.

◆ Deallocate2DArray()

void Deallocate2DArray ( double **&  arrayPtr)

Definition at line 1111 of file LennardJones612Implementation.cpp.