KIM API V2
Macros | Functions
ex_test_Ar_fcc_cluster.c File Reference
#include <stdlib.h>
#include <stdio.h>
#include <math.h>
#include "KIM_API_C.h"
#include "KIM_API_status.h"

Go to the source code of this file.

Macros

#define NAMESTRLEN   128
 
#define FCCSPACING   5.260
 
#define DIM   3
 
#define NCELLSPERSIDE   2
 
#define NCLUSTERPARTS
 
#define REPORT_ERROR(LN, FL, MSG, STAT)
 

Functions

void fcc_cluster_neighborlist (int half, int numberOfParticles, double *coords, double cutoff, NeighList *nl)
 
int get_cluster_neigh (void *kimmdl, int *mode, int *request, int *part, int *numnei, int **nei1part, double **Rij)
 
void create_FCC_cluster (double FCCspacing, int nCellsPerSide, double *coords)
 
int main ()
 

Macro Definition Documentation

◆ DIM

#define DIM   3

Definition at line 42 of file ex_test_Ar_fcc_cluster.c.

◆ FCCSPACING

#define FCCSPACING   5.260

Definition at line 41 of file ex_test_Ar_fcc_cluster.c.

◆ NAMESTRLEN

#define NAMESTRLEN   128

Definition at line 39 of file ex_test_Ar_fcc_cluster.c.

◆ NCELLSPERSIDE

#define NCELLSPERSIDE   2

Definition at line 43 of file ex_test_Ar_fcc_cluster.c.

◆ NCLUSTERPARTS

#define NCLUSTERPARTS
Value:

Definition at line 44 of file ex_test_Ar_fcc_cluster.c.

◆ REPORT_ERROR

#define REPORT_ERROR (   LN,
  FL,
  MSG,
  STAT 
)
Value:
{ \
KIM_API_report_error(LN, FL, MSG, STAT); \
exit(STAT); \
}

Definition at line 48 of file ex_test_Ar_fcc_cluster.c.

Function Documentation

◆ create_FCC_cluster()

void create_FCC_cluster ( double  FCCspacing,
int  nCellsPerSide,
double *  coords 
)

Definition at line 205 of file ex_test_Ar_fcc_cluster.c.

◆ fcc_cluster_neighborlist()

void fcc_cluster_neighborlist ( int  half,
int  numberOfParticles,
double *  coords,
double  cutoff,
NeighList *  nl 
)

Definition at line 323 of file ex_test_Ar_fcc_cluster.c.

◆ get_cluster_neigh()

int get_cluster_neigh ( void *  kimmdl,
int *  mode,
int *  request,
int *  part,
int *  numnei,
int **  nei1part,
double **  Rij 
)

Definition at line 367 of file ex_test_Ar_fcc_cluster.c.

◆ main()

int main ( )

Definition at line 71 of file ex_test_Ar_fcc_cluster.c.