Fixed a number of issues after verifying against the KIM version (fc3505fa) · Commits · 郑智淋 / lammps

src/MANYBODY/pair_airebo.cpp

+22 −20

Original line number	Diff line number	Diff line
		@@ -2136,6 +2136,8 @@ double PairAIREBO::bondorderLJ(int i, int j, double rij[3], double rijmag,
		realrij[0] = x[atomi][0] - x[atomj][0];
		realrij[1] = x[atomi][1] - x[atomj][1];
		realrij[2] = x[atomi][2] - x[atomj][2];
		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++) {
		@@ -2332,7 +2334,7 @@ double PairAIREBO::bondorderLJ(int i, int j, double rij[3], double rijmag,
		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 = (rijmag * rijmag + rikmag * rikmag - rjkmag * rjkmag) / rijrik;
		cosjik = MIN(cosjik,1.0);
		cosjik = MAX(cosjik,-1.0);
		dctdjk = -2 / rijrik;
		@@ -2343,18 +2345,18 @@ double PairAIREBO::bondorderLJ(int i, int j, double rij[3], double rijmag,

		tmp2 = VA.5(tmpwikdgdc*exp(lamdajik));

		fi[0] = tmp2 * dctdik * rik[0];
		fi[1] = tmp2 * dctdik * rik[1];
		fi[2] = tmp2 * dctdik * rik[2];
		fk[0] = -tmp2 * dctdik * rik[0];
		fk[1] = -tmp2 * dctdik * rik[1];
		fk[2] = -tmp2 * dctdik * rik[2];
		fi[0] = -tmp2 * dctdik * rik[0];
		fi[1] = -tmp2 * dctdik * rik[1];
		fi[2] = -tmp2 * dctdik * rik[2];
		fk[0] = tmp2 * dctdik * rik[0];
		fk[1] = tmp2 * dctdik * rik[1];
		fk[2] = tmp2 * dctdik * rik[2];
		fj[0] = 0;
		fj[1] = 0;
		fj[2] = 0;
		fjk[0] = tmp2 * dctdjk * rjk[0];
		fjk[1] = tmp2 * dctdjk * rjk[1];
		fjk[2] = tmp2 * dctdjk * rjk[2];
		fjk[0] = -tmp2 * dctdjk * rjk[0];
		fjk[1] = -tmp2 * dctdjk * rjk[1];
		fjk[2] = -tmp2 * dctdjk * rjk[2];
		fi[0] += fjk[0];
		fi[1] += fjk[1];
		fi[2] += fjk[2];
		@@ -2443,7 +2445,7 @@ double PairAIREBO::bondorderLJ(int i, int j, double rij[3], double rijmag,
		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 = (rijmag * rijmag + rjlmag * rjlmag - rilmag * rilmag) / rijrjl;
		cosijl = MIN(cosijl,1.0);
		cosijl = MAX(cosijl,-1.0);
		dctdil = -2 / rijrjl;
		@@ -2453,18 +2455,18 @@ double PairAIREBO::bondorderLJ(int i, int j, double rij[3], double rijmag,

		g = gSpline(cosijl,NjiC+NjiH,jtype,&dgdc,&dgdN);
		tmp2 = VA.5(tmpwjldgdc*exp(lamdaijl));
		fj[0] = tmp2 * dctdjl * rjl[0];
		fj[1] = tmp2 * dctdjl * rjl[1];
		fj[2] = tmp2 * dctdjl * rjl[2];
		fl[0] = -tmp2 * dctdjl * rjl[0];
		fl[1] = -tmp2 * dctdjl * rjl[1];
		fl[2] = -tmp2 * dctdjl * rjl[2];
		fj[0] = -tmp2 * dctdjl * rjl[0];
		fj[1] = -tmp2 * dctdjl * rjl[1];
		fj[2] = -tmp2 * dctdjl * rjl[2];
		fl[0] = tmp2 * dctdjl * rjl[0];
		fl[1] = tmp2 * dctdjl * rjl[1];
		fl[2] = tmp2 * dctdjl * rjl[2];
		fi[0] = 0;
		fi[1] = 0;
		fi[2] = 0;
		fil[0] = tmp2 * dctdil * ril[0];
		fil[1] = tmp2 * dctdil * ril[1];
		fil[2] = tmp2 * dctdil * ril[2];
		fil[0] = -tmp2 * dctdil * ril[0];
		fil[1] = -tmp2 * dctdil * ril[1];
		fil[2] = -tmp2 * dctdil * ril[2];
		fj[0] += fil[0];
		fj[1] += fil[1];
		fj[2] += fil[2];

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