more consistency changes for interlayer potentials (e228555a) · Commits · 郑智淋 / lammps

src/USER-MISC/pair_kolmogorov_crespi_full.cpp

+2 −0

Original line number	Diff line number	Diff line
		@@ -46,6 +46,8 @@ using namespace LAMMPS_NS;

		PairKolmogorovCrespiFull::PairKolmogorovCrespiFull(LAMMPS *lmp) : Pair(lmp)
		{
		restartinfo = 0;

		// initialize element to parameter maps
		nelements = 0;
		elements = NULL;

+9 −5

Original line number	Diff line number	Diff line
		@@ -44,6 +44,7 @@ using namespace LAMMPS_NS;
		PairLebedevaZ::PairLebedevaZ(LAMMPS *lmp) : Pair(lmp)
		{
		single_enable = 0;
		restartinfo = 0;

		// initialize element to parameter maps
		nelements = 0;
		@@ -254,19 +255,20 @@ void PairLebedevaZ::coeff(int narg, char **arg)
		}
		}


		read_file(arg[2]);

		double cut_one = cut_global;
		// set setflag only for i,j 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;
		if ((map[i] >= 0) && (map[j] >= 0)) {
		cut[i][j] = cut_global;
		setflag[i][j] = 1;
		count++;
		}
		}
		}

		if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
		}
		@@ -279,6 +281,8 @@ void PairLebedevaZ::coeff(int narg, char **arg)
		double PairLebedevaZ::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]];