kim-api  2.0.3-git+v2.0.2-git-14-gf1578e2f.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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Classes

class  LennardJones612Implementation
 

Macros

#define DIMENSION   3
 
#define ONE   1.0
 
#define HALF   0.5
 
#define MAX_PARAMETER_FILES   1
 
#define PARAM_SHIFT_INDEX   0
 
#define PARAM_CUTOFFS_INDEX   1
 
#define PARAM_EPSILONS_INDEX   2
 
#define PARAM_SIGMAS_INDEX   3
 
#define LENNARD_JONES_PHI(exshift)
 
#define KIM_LOGGER_OBJECT_NAME   modelCompute
 

Typedefs

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

Functions

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

Macro Definition Documentation

◆ DIMENSION

#define DIMENSION   3

Definition at line 39 of file LennardJones612Implementation.hpp.

◆ HALF

#define HALF   0.5

Definition at line 41 of file LennardJones612Implementation.hpp.

◆ KIM_LOGGER_OBJECT_NAME

#define KIM_LOGGER_OBJECT_NAME   modelCompute

Definition at line 284 of file LennardJones612Implementation.hpp.

◆ LENNARD_JONES_PHI

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

Definition at line 277 of file LennardJones612Implementation.hpp.

◆ MAX_PARAMETER_FILES

#define MAX_PARAMETER_FILES   1

Definition at line 43 of file LennardJones612Implementation.hpp.

◆ ONE

#define ONE   1.0

Definition at line 40 of file LennardJones612Implementation.hpp.

◆ PARAM_CUTOFFS_INDEX

#define PARAM_CUTOFFS_INDEX   1

Definition at line 46 of file LennardJones612Implementation.hpp.

◆ PARAM_EPSILONS_INDEX

#define PARAM_EPSILONS_INDEX   2

Definition at line 47 of file LennardJones612Implementation.hpp.

◆ PARAM_SHIFT_INDEX

#define PARAM_SHIFT_INDEX   0

Definition at line 45 of file LennardJones612Implementation.hpp.

◆ PARAM_SIGMAS_INDEX

#define PARAM_SIGMAS_INDEX   3

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.