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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1440 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2008-01-31 16:48:52 +00:00
parent 5053edff34
commit 86b3310438
1 changed files with 8 additions and 3 deletions
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11
src/MANYBODY/pair_sw.cpp
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@ -174,7 +174,8 @@ void PairSW::compute(int eflag, int vflag)
rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2];
if (rsq2 > params[ikparam].cutsq) continue;
threebody(&params[ijparam],&params[ikparam],&params[ijkparam],rsq1,rsq2,delr1,delr2,fj,fk,eflag,evdwl);
threebody(&params[ijparam],&params[ikparam],&params[ijkparam],
rsq1,rsq2,delr1,delr2,fj,fk,eflag,evdwl);
f[i][0] -= fj[0] + fk[0];
f[i][1] -= fj[1] + fk[1];
@ -544,7 +545,8 @@ void PairSW::twobody(Param *param, double rsq, double &fforce,
/* ---------------------------------------------------------------------- */
void PairSW::threebody(Param *paramij, Param *paramik, Param *paramijk, double rsq1, double rsq2,
void PairSW::threebody(Param *paramij, Param *paramik, Param *paramijk,
double rsq1, double rsq2,
double *delr1, double *delr2,
double *fj, double *fk, int eflag, double &eng)
{
@ -573,7 +575,10 @@ void PairSW::threebody(Param *paramij, Param *paramik, Param *paramijk, double r
delcssq = delcs*delcs;
facexp = expgsrainv1*expgsrainv2;
// facrad = sqrt(paramij->lambda_epsilon*paramik->lambda_epsilon) * facexp*delcssq;
// facrad = sqrt(paramij->lambda_epsilon*paramik->lambda_epsilon) *
// facexp*delcssq;
facrad = paramijk->lambda_epsilon * facexp*delcssq;
frad1 = facrad*gsrainvsq1;
frad2 = facrad*gsrainvsq2;