(2a520347) · Commits · 郑智淋 / lammps

src/MANYBODY/pair_airebo.cpp

+11 −1

Original line number	Diff line number	Diff line
		@@ -155,6 +155,11 @@ void PairAIREBO::settings(int narg, char **arg)
		ljflag = force->inumeric(FLERR,arg[1]);
		torflag = force->inumeric(FLERR,arg[2]);
		}

		// this one parameter for C-C interactions is different in AIREBO vs REBO
		// see Favata, Micheletti, Ryu, Pugno, Comp Phys Comm (2016)

		PCCf_2_0 = -0.0276030;
		}

		/* ----------------------------------------------------------------------
		@@ -4090,7 +4095,12 @@ void PairAIREBO::spline_init()
		PCCf[0][3] = 0.0161253646;
		PCCf[1][1] = -0.010960;
		PCCf[1][2] = 0.00632624824;
		PCCf[2][0] = -0.0276030;

		// this one parameter for C-C interactions is different in REBO vs AIREBO
		// see Favata, Micheletti, Ryu, Pugno, Comp Phys Comm (2016)

		PCCf[2][0] = PCCf_2_0;

		PCCf[2][1] = 0.00317953083;

		PCHf[0][1] = 0.209336733;

+2 −0

Original line number	Diff line number	Diff line
		@@ -70,6 +70,7 @@ class PairAIREBO : public Pair {
		double epsilon[2][2],sigma[2][2],epsilonT[2][2];

		// parameters for Morse variant

		double epsilonM[2][2],alphaM[2][2],reqM[2][2];

		// spline coefficients
		@@ -82,6 +83,7 @@ class PairAIREBO : public Pair {

		// spline knot values

		double PCCf_2_0;
		double PCCf[5][5],PCCdfdx[5][5],PCCdfdy[5][5],PCHf[5][5];
		double PCHdfdx[5][5],PCHdfdy[5][5];
		double piCCf[5][5][11],piCCdfdx[5][5][11];

+5 −0

Original line number	Diff line number	Diff line
		@@ -30,4 +30,9 @@ void PairREBO::settings(int narg, char **arg)

		cutlj = 0.0;
		ljflag = torflag = 0;

		// this one parameter for C-C interactions is different in REBO vs AIREBO
		// see Favata, Micheletti, Ryu, Pugno, Comp Phys Comm (2016)

		PCCf_2_0 = 0.0;
		}