Fixed problem with static const (183f1b75) · Commits · 郑智淋 / lammps

src/pair_lj_cubic.cpp

+18 −18

Original line number	Diff line number	Diff line
		@@ -31,17 +31,17 @@

		using namespace LAMMPS_NS;

		#define MIN(a,b) ((a) < (b) ? (a) : (b))
		#define MAX(a,b) ((a) > (b) ? (a) : (b))

		// LJ quantities scaled by epsilon and rmin = sigma*2^1/6

		const double PairLJCubic::rt6two = 1.1224621; // 2^1/6
		const double PairLJCubic::s = 1.1086834; // inflection point = (13/7)^1/6
		const double PairLJCubic::phis = -0.7869823; // energy at s
		const double PairLJCubic::dphids = 2.6899009; // gradient at s
		const double PairLJCubic::a3 = 27.93357; // cubic coefficient
		const double PairLJCubic::sm = 1.5475375; // cubic cutoff = s*67/48
		#define RT6TWO 1.1224621 // 2^1/6
		#define SS 1.1086834 // inflection point (13/7)^1/6
		#define PHIS -0.7869823 // energy at s
		#define DPHIDS 2.6899009 // gradient at s
		#define A3 27.93357 // cubic coefficient
		#define SM 1.5475375 // cubic cutoff = s*67/48

		#define MIN(a,b) ((a) < (b) ? (a) : (b))
		#define MAX(a,b) ((a) > (b) ? (a) : (b))

		/* ---------------------------------------------------------------------- */

		@@ -122,9 +122,9 @@ void PairLJCubic::compute(int eflag, int vflag)
		forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
		} else {
		r = sqrt(rsq);
		rmin = sigma[itype][jtype]*rt6two;
		rmin = sigma[itype][jtype]*RT6TWO;
		t = (r - cut_inner[itype][jtype])/rmin;
		forcelj = epsilon[itype][jtype](-dphids + a3tt/2.0)r/rmin;
		forcelj = epsilon[itype][jtype](-DPHIDS + A3tt/2.0)r/rmin;
		}
		fpair = factor_ljforceljr2inv;

		@@ -142,7 +142,7 @@ void PairLJCubic::compute(int eflag, int vflag)
		evdwl = r6inv * (lj3[itype][jtype]*r6inv - lj4[itype][jtype]);
		else
		evdwl = epsilon[itype][jtype]*
		(phis + dphidst - a3ttt/6.0);
		(PHIS + DPHIDSt - A3ttt/6.0);
		evdwl *= factor_lj;

		if (evflag) ev_tally(i,j,nlocal,newton_pair,
		@@ -216,15 +216,15 @@ void PairLJCubic::coeff(int narg, char **arg)

		double epsilon_one = force->numeric(arg[2]);
		double sigma_one = force->numeric(arg[3]);
		double rmin = sigma_one*rt6two;
		double rmin = sigma_one*RT6TWO;

		int count = 0;
		for (int i = ilo; i <= ihi; i++) {
		for (int j = MAX(jlo,i); j <= jhi; j++) {
		epsilon[i][j] = epsilon_one;
		sigma[i][j] = sigma_one;
		cut_inner[i][j] = rmin*s;
		cut[i][j] = rmin*sm;
		cut_inner[i][j] = rmin*SS;
		cut[i][j] = rmin*SM;
		setflag[i][j] = 1;
		count++;
		}
		@@ -353,9 +353,9 @@ double PairLJCubic::single(int i, int j, int itype, int jtype,
		forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
		} else {
		r = sqrt(rsq);
		rmin = sigma[itype][jtype]*rt6two;
		rmin = sigma[itype][jtype]*RT6TWO;
		t = (r - cut_inner[itype][jtype])/rmin;
		forcelj = epsilon[itype][jtype](-dphids + a3tt/2.0)r/rmin;
		forcelj = epsilon[itype][jtype](-DPHIDS + A3tt/2.0)r/rmin;
		}
		fforce = factor_ljforceljr2inv;

		@@ -363,7 +363,7 @@ double PairLJCubic::single(int i, int j, int itype, int jtype,
		philj = r6inv * (lj3[itype][jtype]*r6inv - lj4[itype][jtype]);
		else
		philj = epsilon[itype][jtype]*
		(phis + dphidst - a3ttt/6.0);
		(PHIS + DPHIDSt - A3ttt/6.0);

		return factor_lj*philj;
		}

src/pair_lj_cubic.h

+0 −9

Original line number	Diff line number	Diff line
		@@ -43,15 +43,6 @@ class PairLJCubic : public Pair {
		double epsilon,sigma;
		double lj1,lj2,lj3,lj4;

		// LJ quantities scaled by epsilon and rmin = sigma*2^1/6

		static const double rt6two; // 2^1/6
		static const double s; // inflection point = (13/7)^1/6
		static const double phis; // energy at s
		static const double dphids; // gradient at s
		static const double a3; // cubic coefficient
		static const double sm; // cubic cutoff = s*67/48

		void allocate();
		};

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