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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11907 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2014-05-02 21:49:36 +00:00
parent 19267785f5
commit 8bee4ef596
20 changed files with 69 additions and 125 deletions
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8
src/USER-MISC/pair_edip.cpp
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@ -91,7 +91,7 @@ PairEDIP::~PairEDIP()
void PairEDIP::compute(int eflag, int vflag)
{
int i,j,k,ii,inum,jnum;
int itype,jtype,ktype,ijparam,ikparam,ijkparam;
int itype,jtype,ktype,ijparam,ikparam;
double xtmp,ytmp,ztmp,evdwl;
int *ilist,*jlist,*numneigh,**firstneigh;
register int preForceCoord_counter;
@ -127,7 +127,6 @@ void PairEDIP::compute(int eflag, int vflag)
double exp3B_ik;
double exp3BDerived_ik;
double qFunction;
double qFunctionDerived;
double tauFunction;
double tauFunctionDerived;
double expMinusBetaZeta_iZeta_i;
@ -290,8 +289,6 @@ void PairEDIP::compute(int eflag, int vflag)
tauFunctionDerived = interpolY1 + (interpolY2 - interpolY1) *
(interpolTMP-interpolIDX);
qFunctionDerived = -mu * qFunction;
forceModCoord_factor = 2.0 * beta * zeta_i * expMinusBetaZeta_iZeta_i;
forceModCoord = 0.0;
@ -365,7 +362,6 @@ void PairEDIP::compute(int eflag, int vflag)
k &= NEIGHMASK;
ktype = map[type[k]];
ikparam = elem2param[itype][ktype][ktype];
ijkparam = elem2param[itype][jtype][ktype];
dr_ik[0] = x[k][0] - xtmp;
dr_ik[1] = x[k][1] - ytmp;
@ -639,7 +635,6 @@ void PairEDIP::initGrids(void)
int numGridPointsNotOneCutoffFunction;
int numGridPointsCutoffFunction;
int numGridPointsR;
int numGridPointsRTotal;
int numGridPointsQFunctionGrid;
int numGridPointsExpMinusBetaZeta_iZeta_i;
int numGridPointsTauFunctionGrid;
@ -737,7 +732,6 @@ void PairEDIP::initGrids(void)
numGridPointsR = (int)
((cutoffA + leftLimitToZero - GRIDSTART) * GRIDDENSITY);
numGridPointsRTotal = numGridPointsR + 2;
r = GRIDSTART;
deltaArgumentR = 1.0 / GRIDDENSITY;