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Fixed another error check 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6517 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps 2011-07-13 17:47:10 +00:00
parent 21bf818ae1
commit cc9911e03b
1 changed files with 3 additions and 3 deletions
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6
src/MANYBODY/pair_tersoff.cpp
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@ -488,7 +488,7 @@ void PairTersoff::read_file(char *file)
params[nparams].bigb < 0.0 || params[nparams].bigr < 0.0 || params[nparams].bigb < 0.0 || params[nparams].bigr < 0.0 ||
params[nparams].bigd < 0.0 || params[nparams].bigd < 0.0 ||
params[nparams].bigd > params[nparams].bigr || params[nparams].bigd > params[nparams].bigr ||
params[nparams].lam3 < 0.0 || params[nparams].biga < 0.0 || params[nparams].lam1 < 0.0 || params[nparams].biga < 0.0 ||
params[nparams].powerm - params[nparams].powermint != 0.0 || params[nparams].powerm - params[nparams].powermint != 0.0 ||
(params[nparams].powermint != 3 && params[nparams].powermint != 1) || (params[nparams].powermint != 3 && params[nparams].powermint != 1) ||
params[nparams].gamma < 0.0) params[nparams].gamma < 0.0)
@ -709,7 +709,7 @@ double PairTersoff::ters_gijk(double costheta, Param *param)
return param->gamma*(1.0 + pow(ters_c/ters_d,2.0) - return param->gamma*(1.0 + pow(ters_c/ters_d,2.0) -
pow(ters_c,2.0) / (pow(ters_d,2.0) + pow(param->h - costheta,2.0))); pow(ters_c,2.0) / (pow(ters_d,2.0) + pow(param->h - costheta,2.0)));
} };
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
@ -796,4 +796,4 @@ void PairTersoff::costheta_d(double *rij_hat, double rij,
vec3_scale(1.0/rik,drk,drk); vec3_scale(1.0/rik,drk,drk);
vec3_add(drj,drk,dri); vec3_add(drj,drk,dri);
vec3_scale(-1.0,dri,dri); vec3_scale(-1.0,dri,dri);
} };