ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15560 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2016-09-07 17:17:53 +00:00
parent ee4a1f0452
commit 06b7d56e16
2 changed files with 8 additions and 8 deletions
Download Patch File Download Diff File Expand all files Collapse all files

2
src/MANYBODY/pair_vashishta.cpp
View File

@ -541,7 +541,7 @@ void PairVashishta::setup_params()
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
void PairVashishta::twobody(Param *param, double rsq, double &fforce, void PairVashishta::twobody(Param *param, double rsq, double &fforce,
int eflag, double &eng) int eflag, double &eng)
{ {
double r,rinvsq,r4inv,r6inv,reta,lam1r,lam4r,vc2,vc3; double r,rinvsq,r4inv,r6inv,reta,lam1r,lam4r,vc2,vc3;

14
src/MANYBODY/pair_vashishta.h
View File

@ -17,8 +17,8 @@ PairStyle(vashishta,PairVashishta)
#else #else
#ifndef LMP_PAIR_Vashishta_H #ifndef LMP_PAIR_VASHISHITA_H
#define LMP_PAIR_Vashishta_H #define LMP_PAIR_VASHISHITA_H
#include "pair.h" #include "pair.h"
@ -29,10 +29,10 @@ class PairVashishta : public Pair {
PairVashishta(class LAMMPS *); PairVashishta(class LAMMPS *);
virtual ~PairVashishta(); virtual ~PairVashishta();
virtual void compute(int, int); virtual void compute(int, int);
void settings(int, char **); virtual void settings(int, char **);
void coeff(int, char **); void coeff(int, char **);
virtual double init_one(int, int); double init_one(int, int);
virtual void init_style(); void init_style();
protected: protected:
struct Param { struct Param {
@ -55,9 +55,9 @@ class PairVashishta : public Pair {
int maxparam; // max # of parameter sets int maxparam; // max # of parameter sets
Param *params; // parameter set for an I-J-K interaction Param *params; // parameter set for an I-J-K interaction
virtual void allocate(); void allocate();
void read_file(char *); void read_file(char *);
void setup_params(); virtual void setup_params();
void twobody(Param *, double, double &, int, double &); void twobody(Param *, double, double &, int, double &);
void threebody(Param *, Param *, Param *, double, double, double *, double *, void threebody(Param *, Param *, Param *, double, double, double *, double *,
double *, double *, int, double &); double *, double *, int, double &);