correctly handle coeff statement for ilp/graphene/hbn (b2942cba) · Commits · 郑智淋 / lammps

src/USER-MISC/pair_ilp_graphene_hbn.cpp

+18 −9

Original line number	Diff line number	Diff line
		@@ -71,7 +71,7 @@ PairILPGrapheneHBN::PairILPGrapheneHBN(LAMMPS *lmp) : Pair(lmp)
		// always compute energy offset
		offset_flag = 1;

		// set comm size needed by this Pair
		// set comm size needed by this pair style
		comm_forward = 39;
		tap_flag = 1;
		}
		@@ -838,16 +838,23 @@ void PairILPGrapheneHBN::coeff(int narg, char **arg)

		read_file(arg[2]);

		double cut_one = cut_global;
		// clear setflag since coeff() called once with I,J = * *

		n = atom->ntypes;
		for (int i = 1; i <= n; i++)
		for (int j = i; j <= n; j++)
		setflag[i][j] = 0;

		// set setflag i,j for type pairs where both are mapped to elements

		int count = 0;
		for (int i = ilo; i <= ihi; i++) {
		for (int j = MAX(jlo,i); j <= jhi; j++) {
		cut[i][j] = cut_one;
		for (int i = 1; i <= n; i++)
		for (int j = i; j <= n; j++)
		if (map[i] >= 0 && map[j] >= 0) {
		setflag[i][j] = 1;
		cut[i][j] = cut_global;
		count++;
		}
		}

		if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
		}
		@@ -860,6 +867,8 @@ void PairILPGrapheneHBN::coeff(int narg, char **arg)
		double PairILPGrapheneHBN::init_one(int i, int j)
		{
		if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
		if (!offset_flag)
		error->all(FLERR,"Must use 'pair_modify shift yes' with this pair style");

		if (offset_flag && (cut[i][j] > 0.0)) {
		int iparam_ij = elem2param[map[i]][map[j]];

+0 −1

Original line number	Diff line number	Diff line
		@@ -260,7 +260,6 @@ void PairKolmogorovCrespiZ::coeff(int narg, char **arg)
		}
		}


		read_file(arg[2]);

		// clear setflag since coeff() called once with I,J = * *