vdw_ts_low.c File Reference

#include <math.h>
#include <stdio.h>
#include "config.h"

Include dependency graph for vdw_ts_low.c:

Functions
void	get_vdw_params (const int zatom, double *c6, double *alpha, double *r0)
void	fdamp (const double rr, const double r0ab, const double dd, const double sr, double *ff, double *dffdrab, double *dffdr0)
void	distance (const int iatom, const int jatom, const double coordinates[], double *rr, double *rr2, double *rr6, double *rr7)
void	vdw_calculate (const int natoms, const double dd, const double sr, const int zatom[], const double coordinates[], const double volume_ratio[], double *energy, double force[], double derivative_coeff[])
void	FC_FUNC_ (f90_vdw_calculate, F90_VDW_CALCULATE) const

Function Documentation

get_vdw_params()

void get_vdw_params	(	const int	zatom,
		double *	c6,
		double *	alpha,
		double *	r0
	)

fdamp()

void fdamp	(	const double	rr,
		const double	r0ab,
		const double	dd,
		const double	sr,
		double *	ff,
		double *	dffdrab,
		double *	dffdr0
	)

distance()

void distance	(	const int	iatom,
		const int	jatom,
		const double	coordinates[],
		double *	rr,
		double *	rr2,
		double *	rr6,
		double *	rr7
	)

vdw_calculate()

void vdw_calculate	(	const int	natoms,
		const double	dd,
		const double	sr,
		const int	zatom[],
		const double	coordinates[],
		const double	volume_ratio[],
		double *	energy,
		double	force[],
		double	derivative_coeff[]
	)

FC_FUNC_()

void FC_FUNC_	(	f90_vdw_calculate	,
		F90_VDW_CALCULATE
	)		const