replace pow(x,-0.5) with 1.0/sqrt(x) (fb7164a8) · Commits · 郑智淋 / lammps

src/MANYBODY/pair_airebo.cpp

+4 −4

Original line number	Diff line number	Diff line
		@@ -1335,7 +1335,7 @@ double PairAIREBO::bondorder(int i, int j, double rij[3],
		dN2[0] = 0.0;
		dN2[1] = 0.0;
		PijS = PijSpline(NijC,NijH,itype,jtype,dN2);
		pij = pow(1.0+Etmp+PijS,-0.5);
		pij = 1.0/sqrt(1.0+Etmp+PijS);
		tmp = -0.5*cube(pij);

		// pij forces
		@@ -1480,7 +1480,7 @@ double PairAIREBO::bondorder(int i, int j, double rij[3],
		dN2[0] = 0.0;
		dN2[1] = 0.0;
		PjiS = PijSpline(NjiC,NjiH,jtype,itype,dN2);
		pji = pow(1.0+Etmp+PjiS,-0.5);
		pji = 1.0/sqrt(1.0+Etmp+PjiS);
		tmp = -0.5*cube(pji);

		REBO_neighs = REBO_firstneigh[j];
		@@ -2171,7 +2171,7 @@ double PairAIREBO::bondorderLJ(int i, int j, double rij[3], double rijmag,
		dN2PIJ[0] = 0.0;
		dN2PIJ[1] = 0.0;
		PijS = PijSpline(NijC,NijH,itype,jtype,dN2PIJ);
		pij = pow(1.0+Etmp+PijS,-0.5);
		pij = 1.0/sqrt(1.0+Etmp+PijS);
		tmppij = -.5*cube(pij);
		tmp3pij = tmp3;
		tmp = 0.0;
		@@ -2211,7 +2211,7 @@ double PairAIREBO::bondorderLJ(int i, int j, double rij[3], double rijmag,
		dN2PJI[0] = 0.0;
		dN2PJI[1] = 0.0;
		PjiS = PijSpline(NjiC,NjiH,jtype,itype,dN2PJI);
		pji = pow(1.0+Etmp+PjiS,-0.5);
		pji = 1.0/sqrt(1.0+Etmp+PjiS);
		tmppji = -.5*cube(pji);
		tmp3pji = tmp3;