Commit a323ca1e authored by Markus Hoehnerbach's avatar Markus Hoehnerbach
Browse files

Moved variable declarations to front for consistency

parent de4af6f1

src/MANYBODY/pair_airebo.cpp

+16 −19
Original line number Diff line number Diff line
@@ -2104,6 +2104,9 @@ double PairAIREBO::bondorderLJ(int i, int j, double rij[3], double rijmag, 
  double F12[3],F23[3],F34[3],F31[3],F24[3];

  double fi[3],fj[3],fk[3],fl[3],f1[3],f2[3],f3[3],f4[4];

  double rji[3],rki[3],rlj[3],r13[3],r43[3];

  double realrij[3], realrijmag;

  double rjkmag, rilmag, dctdjk, dctdik, dctdil, dctdjl;

  double fjk[3], fil[3], rijmbr;



  double **x = atom->x;

  int *type = atom->type;
@@ -2130,11 +2133,9 @@ double PairAIREBO::bondorderLJ(int i, int j, double rij[3], double rijmag, 
  Stb = 0.0;

  dStb = 0.0;



  double realrij[3];

  realrij[0] = x[atomi][0] - x[atomj][0];

  realrij[1] = x[atomi][1] - x[atomj][1];

  realrij[2] = x[atomi][2] - x[atomj][2];

  double realrijmag = sqrt(realrij[0] * realrij[0] + realrij[1] * realrij[1] + realrij[2] * realrij[2]);



  REBO_neighs = REBO_firstneigh[i];

  for (k = 0; k < REBO_numneigh[i]; k++) {
@@ -2325,18 +2326,17 @@ double PairAIREBO::bondorderLJ(int i, int j, double rij[3], double rijmag, 
        lamdajik = 4.0*kronecker(itype,1) *

          ((rho[ktype][1]-rikmag)-(rho[jtype][1]-rijmag));

        wik = Sp(rikmag,rcmin[itype][ktype],rcmax[itype][ktype],dwik);

        double rjk[3];

        rjk[0] = rik[0] - rij[0];

        rjk[1] = rik[1] - rij[1];

        rjk[2] = rik[2] - rij[2];

        double rjkmag = sqrt(rjk[0] * rjk[0] + rjk[1] * rjk[1] + rjk[2] * rjk[2]);

        double rijrik = 2 * rijmag * rikmag;

        double rr = rijmag * rijmag - rikmag * rikmag;

        rjkmag = sqrt(rjk[0] * rjk[0] + rjk[1] * rjk[1] + rjk[2] * rjk[2]);

        rijrik = 2 * rijmag * rikmag;

        rr = rijmag * rijmag - rikmag * rikmag;

        cosjik = (rr + rikmag * rikmag - rjkmag * rjkmag) / rijrik;

        cosjik = MIN(cosjik,1.0);

        cosjik = MAX(cosjik,-1.0);

        double dctdjk = -2 / rijrik;

        double dctdik = (-rr + rjkmag * rjkmag) / (rijrik * rikmag * rikmag);

        dctdjk = -2 / rijrik;

        dctdik = (-rr + rjkmag * rjkmag) / (rijrik * rikmag * rikmag);

        // evaluate splines g and derivatives dg



        g = gSpline(cosjik,(NijC+NijH),itype,&dgdc,&dgdN);
@@ -2352,7 +2352,6 @@ double PairAIREBO::bondorderLJ(int i, int j, double rij[3], double rijmag, 
        fj[0] = 0;

        fj[1] = 0;

        fj[2] = 0;

        double fjk[3];

        fjk[0] = tmp2 * dctdjk * rjk[0];

        fjk[1] = tmp2 * dctdjk * rjk[1];

        fjk[2] = tmp2 * dctdjk * rjk[2];
@@ -2362,7 +2361,7 @@ double PairAIREBO::bondorderLJ(int i, int j, double rij[3], double rijmag, 
        fk[0] -= fjk[0];

        fk[1] -= fjk[1];

        fk[2] -= fjk[2];

        double rijmbr = rcmin[itype][jtype] / realrijmag;

        rijmbr = rcmin[itype][jtype] / realrijmag;

        fj[0] += rijmbr * (fjk[0] - (realrij[0] * realrij[0] * fjk[0] + realrij[0] * realrij[1] * fjk[1] + realrij[0] * realrij[2] * fjk[2]) / (realrijmag * realrijmag));

        fj[1] += rijmbr * (fjk[1] - (realrij[1] * realrij[0] * fjk[0] + realrij[1] * realrij[1] * fjk[1] + realrij[1] * realrij[2] * fjk[2]) / (realrijmag * realrijmag));

        fj[2] += rijmbr * (fjk[2] - (realrij[2] * realrij[0] * fjk[0] + realrij[2] * realrij[1] * fjk[1] + realrij[2] * realrij[2] * fjk[2]) / (realrijmag * realrijmag));
@@ -2438,18 +2437,17 @@ double PairAIREBO::bondorderLJ(int i, int j, double rij[3], double rijmag, 
        lamdaijl = 4.0*kronecker(jtype,1) *

          ((rho[ltype][1]-rjlmag)-(rho[itype][1]-rijmag));

        wjl = Sp(rjlmag,rcmin[jtype][ltype],rcmax[jtype][ltype],dwjl);

        double ril[3];

        ril[0] = rij[0] + rjl[0];

        ril[1] = rij[1] + rjl[1];

        ril[2] = rij[2] + rjl[2];

        double rilmag = sqrt(ril[0] * ril[0] + ril[1] * ril[1] + ril[2] * ril[2]);

        double rijrjl = 2 * rijmag * rjlmag;

        double rr = rijmag * rijmag - rjlmag * rjlmag;

        rilmag = sqrt(ril[0] * ril[0] + ril[1] * ril[1] + ril[2] * ril[2]);

        rijrjl = 2 * rijmag * rjlmag;

        rr = rijmag * rijmag - rjlmag * rjlmag;

        cosijl = (rr + rjlmag * rjlmag - rilmag * rilmag) / rijrjl;

        cosijl = MIN(cosijl,1.0);

        cosijl = MAX(cosijl,-1.0);

        double dctdil = -2 / rijrjl;

        double dctdjl = (-rr + rilmag * rilmag) / (rijrjl * rjlmag * rjlmag);

        dctdil = -2 / rijrjl;

        dctdjl = (-rr + rilmag * rilmag) / (rijrjl * rjlmag * rjlmag);



        // evaluate splines g and derivatives dg
@@ -2464,7 +2462,6 @@ double PairAIREBO::bondorderLJ(int i, int j, double rij[3], double rijmag, 
        fi[0] = 0;

        fi[1] = 0;

        fi[2] = 0;

        double fil[3];

        fil[0] = tmp2 * dctdil * ril[0];

        fil[1] = tmp2 * dctdil * ril[1];

        fil[2] = tmp2 * dctdil * ril[2];
@@ -2474,7 +2471,7 @@ double PairAIREBO::bondorderLJ(int i, int j, double rij[3], double rijmag, 
        fl[0] -= fil[0];

        fl[1] -= fil[1];

        fl[2] -= fil[2];

        double rijmbr = rcmin[itype][jtype] / realrijmag;

        rijmbr = rcmin[itype][jtype] / realrijmag;

        fi[0] += rijmbr * (fil[0] - (realrij[0] * realrij[0] * fil[0] + realrij[0] * realrij[1] * fil[1] + realrij[0] * realrij[2] * fil[2]) / (realrijmag * realrijmag));

        fi[1] += rijmbr * (fil[1] - (realrij[1] * realrij[0] * fil[0] + realrij[1] * realrij[1] * fil[1] + realrij[1] * realrij[2] * fil[2]) / (realrijmag * realrijmag));

        fi[2] += rijmbr * (fil[2] - (realrij[2] * realrij[0] * fil[0] + realrij[2] * realrij[1] * fil[1] + realrij[2] * realrij[2] * fil[2]) / (realrijmag * realrijmag));
@@ -2818,7 +2815,7 @@ double PairAIREBO::bondorderLJ(int i, int j, double rij[3], double rijmag, 
                  f4[1] = -F34[1]-F24[1];

                  f4[2] = -F34[2]-F24[2];



                  double rijmbr = rcmin[itype][jtype] / realrijmag;

                  rijmbr = rcmin[itype][jtype] / realrijmag;

                  f2[0] += rijmbr * (F24[0] - (realrij[0] * realrij[0] * F24[0] + realrij[0] * realrij[1] * F24[1] + realrij[0] * realrij[2] * F24[2]) / (realrijmag * realrijmag));

                  f2[1] += rijmbr * (F24[1] - (realrij[1] * realrij[0] * F24[0] + realrij[1] * realrij[1] * F24[1] + realrij[1] * realrij[2] * F24[2]) / (realrijmag * realrijmag));

                  f2[2] += rijmbr * (F24[2] - (realrij[2] * realrij[0] * F24[0] + realrij[2] * realrij[1] * F24[1] + realrij[2] * realrij[2] * F24[2]) / (realrijmag * realrijmag));

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