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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5011 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2010-10-07 21:54:13 +00:00
parent becdcdb27d
commit 8cc883f2b4
4 changed files with 52 additions and 24 deletions
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17
src/pair_born.cpp
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@ -64,7 +64,7 @@ void PairBorn::compute(int eflag, int vflag)
{
int i,j,ii,jj,inum,jnum,itype,jtype;
double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
double rsq,r2inv,r6inv,force_tf,factor_lj;
double rsq,r2inv,r6inv,forceborn,factor_lj;
double r,rexp;
int *ilist,*jlist,*numneigh,**firstneigh;
@ -247,9 +247,9 @@ double PairBorn::init_one(int i, int j)
born3[i][j] = 8.0*d[i][j];
if (offset_flag) {
double rexp = exp((sigma[i][j]-cut_lj[i][j])*rhoinv[i][j]);
offset[i][j] = a[i][j]*rexp - c[i][j]/pow(cut_lj[i][j],6.0) +
d[i][j]/pow(cut_lj[i][j],8.0);
double rexp = exp((sigma[i][j]-cut[i][j])*rhoinv[i][j]);
offset[i][j] = a[i][j]*rexp - c[i][j]/pow(cut[i][j],6.0) +
d[i][j]/pow(cut[i][j],8.0);
} else offset[i][j] = 0.0;
a[j][i] = a[i][j];
@ -281,15 +281,16 @@ double PairBorn::init_one(int i, int j)
double rho1 = rho[i][j];
double rho2 = rho1*rho1;
double rho3 = rho2*rho1;
double rc = sigma[i][j] - cut[i][j];
double rc = cut[i][j];
double rc2 = rc*rc;
double rc3 = rc2*rc;
double rc5 = rc3*rc2;
etail_ij = 2.0*PI*all[0]*all[1] *
(a[i][j]*exp(-rc/rho1)*rho1* (rc2 + 2.0*rho1*rc + 2.0*rho2) -
(a[i][j]*exp((sigma[i][j]-rc)/rho1)*rho1*
(rc2 + 2.0*rho1*rc + 2.0*rho2) -
c[i][j]/(3.0*rc3) + d[i][j]/(5.0*rc5));
ptail_ij = (-1/3.0)*2.0*PI*all[0]*all[1] *
(-a[i][j]*exp(-rc/rho1) *
(-a[i][j]*exp((sigma[i][j]-rc)/rho1) *
(rc3 + 3.0*rho1*rc2 + 6.0*rho2*rc + 6.0*rho3) +
2.0*c[i][j]/rc3 - 8.0*d[i][j]/(5.0*rc5));
}
@ -396,7 +397,7 @@ double PairBorn::single(int i, int j, int itype, int jtype,
rexp = exp((sigma[itype][jtype]-r)*rhoinv[itype][jtype]);
forceborn = born1[itype][jtype]*r*rexp - born2[itype][jtype]*r6inv +
born3[itype][jtype]*r2inv*r6inv;
fforce = factor_lj*force_born*r2inv;
fforce = factor_lj*forceborn*r2inv;
phiborn = a[itype][jtype]*rexp - c[itype][jtype]*r6inv +
d[itype][jtype]*r2inv*r6inv - offset[itype][jtype];