kim-api
2.1.0+v2.1.0.GNU
An Application Programming Interface (API) for the Knowledgebase of Interatomic Models (KIM).
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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) |
#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 | ) |
Definition at line 277 of file LennardJones612Implementation.hpp.
#define MAX_PARAMETER_FILES 1 |
Definition at line 43 of file LennardJones612Implementation.hpp.
#define ONE 1.0 |
Definition at line 40 of file LennardJones612Implementation.hpp.
#define PARAM_CUTOFFS_INDEX 1 |
Definition at line 46 of file LennardJones612Implementation.hpp.
#define PARAM_EPSILONS_INDEX 2 |
Definition at line 47 of file LennardJones612Implementation.hpp.
#define PARAM_SHIFT_INDEX 0 |
Definition at line 45 of file LennardJones612Implementation.hpp.
#define PARAM_SIGMAS_INDEX 3 |
Definition at line 48 of file LennardJones612Implementation.hpp.
typedef int() GetNeighborFunction(void const *const, int const, int *const, int const **const) |
Definition at line 58 of file LennardJones612Implementation.hpp.
typedef double VectorOfSizeDIM[DIMENSION] |
Definition at line 63 of file LennardJones612Implementation.hpp.
typedef double VectorOfSizeSix[6] |
Definition at line 64 of file LennardJones612Implementation.hpp.
void AllocateAndInitialize2DArray | ( | double **& | arrayPtr, |
int const | extentZero, | ||
int const | extentOne | ||
) |
Definition at line 1094 of file LennardJones612Implementation.cpp.
void Deallocate2DArray | ( | double **& | arrayPtr | ) |
Definition at line 1111 of file LennardJones612Implementation.cpp.