Unverified Commit 98f8b963 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

avoid division by zero when reading tersoff potentials with powern == 0.0

parent 98e2e34a

src/MANYBODY/pair_tersoff.cpp

+8 −4
Original line number Diff line number Diff line
@@ -524,10 +524,14 @@ void PairTersoff::setup_params() 
    params[m].cut = params[m].bigr + params[m].bigd;

    params[m].cutsq = params[m].cut*params[m].cut;



    if (params[m].powern > 0.0) {

      params[m].c1 = pow(2.0*params[m].powern*1.0e-16,-1.0/params[m].powern);

      params[m].c2 = pow(2.0*params[m].powern*1.0e-8,-1.0/params[m].powern);

      params[m].c3 = 1.0/params[m].c2;

      params[m].c4 = 1.0/params[m].c1;

    } else {

      params[m].c1 = params[m].c2 = params[m].c3 = params[m].c4 = 0.0;

    }

  }



  // set cutmax to max of all params

src/MANYBODY/pair_tersoff_mod.cpp

+4 −2
Original line number Diff line number Diff line
@@ -178,8 +178,10 @@ void PairTersoffMOD::setup_params() 
    params[m].cut = params[m].bigr + params[m].bigd;

    params[m].cutsq = params[m].cut*params[m].cut;



    if (params[m].powern > 0.0) {

      params[m].ca1 = pow(2.0*params[m].powern_del*1.0e-16,-1.0/params[m].powern);

      params[m].ca4 = 1.0/params[m].ca1;

    } else params[m].ca1 = params[m].ca4 = 0.0;

  }



  // set cutmax to max of all params

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