wrapper/mr3.h File Reference

This graph shows which files directly or indirectly include this file:

Go to the source code of this file.

Classes
union	VG_QATYPE
struct	VG_XVEC
struct	VG_KVEC
struct	VG_MATRIX
union	FI
union	DI2
Defines
#define	NMAX   65536
#define	KMAX   16384
#define	NTHRE   128
#define	NLOAD   32
#define	ATYPE   64
#define	ATYPE2   (ATYPE * ATYPE)
#define	MD_REAL_R2MIN   0.0001f
#define	MD_REAL_R2MAX   10.0f
#define	MD_LJ_R2MIN   0.25
#define	MD_LJ_R2MAX   64.0
Functions
void	MR3calccoulomb_ij (int ni, double xi[], double qi[], double force[], int nj, double xj[], double qj[], double rscale, int tblno, double xmax, int periodicflag)
void	MR3calcvdw_ij (int ni, double xi[], int atypei[], double force[], int nj, double xj[], int atypej[], int nat, double gscale[], double rscale[], int tblno, double xmax, int periodicflag)
void	MR3calcewald (int *k, int knum_org, double *x, int n, double *q, double alpha, double epsilon, double cell[3][3], double *force, double *tpot, double stress[3][3])
int	get_knum (double ksize)
void	init_kvec (double ksize, int *kvec)

---

Define Documentation

#define ATYPE   64

Definition at line 5 of file mr3.h.

#define ATYPE2   (ATYPE * ATYPE)

Definition at line 6 of file mr3.h.

#define KMAX   16384

Definition at line 2 of file mr3.h.

#define MD_LJ_R2MAX   64.0

Definition at line 11 of file mr3.h.

#define MD_LJ_R2MIN   0.25

Definition at line 10 of file mr3.h.

#define MD_REAL_R2MAX   10.0f

Definition at line 9 of file mr3.h.

#define MD_REAL_R2MIN   0.0001f

Definition at line 8 of file mr3.h.

#define NLOAD   32

Definition at line 4 of file mr3.h.

#define NMAX   65536

Definition at line 1 of file mr3.h.

#define NTHRE   128

Definition at line 3 of file mr3.h.

---

Function Documentation

int get_knum

(

double

ksize

)

Here is the caller graph for this function:

void init_kvec	(	double	ksize,
		int *	kvec
	)

Here is the caller graph for this function:

void MR3calccoulomb_ij	(	int	ni,
		double	xi[],
		double	qi[],
		double	force[],
		int	nj,
		double	xj[],
		double	qj[],
		double	rscale,
		int	tblno,
		double	xmax,
		int	periodicflag
	)

Here is the caller graph for this function:

void MR3calcewald	(	int *	k,
		int	knum_org,
		double *	x,
		int	n,
		double *	q,
		double	alpha,
		double	epsilon,
		double	cell[3][3],
		double *	force,
		double *	tpot,
		double	stress[3][3]
	)

Here is the caller graph for this function:

void MR3calcvdw_ij	(	int	ni,
		double	xi[],
		int	atypei[],
		double	force[],
		int	nj,
		double	xj[],
		int	atypej[],
		int	nat,
		double	gscale[],
		double	rscale[],
		int	tblno,
		double	xmax,
		int	periodicflag
	)

Here is the caller graph for this function: