Merge pull request #1456 from akohlmey/fix-mapping-for-KC-etc (322c244b) · Commits · 郑智淋 / lammps

doc/src/pair_ilp_graphene_hbn.txt

+1 −1

Original line number	Diff line number	Diff line
		@@ -21,7 +21,7 @@ pair_style hybrid/overlay ilp/graphene/hbn 16.0 1
		pair_coeff * * ilp/graphene/hbn BNCH.ILP B N C :pre

		pair_style hybrid/overlay rebo tersoff ilp/graphene/hbn 16.0 coul/shield 16.0
		pair_coeff * * rebo CH.airebo NULL NULL C
		pair_coeff * * rebo CH.rebo NULL NULL C
		pair_coeff * * tersoff BNC.tersoff B N NULL
		pair_coeff * * ilp/graphene/hbn BNCH.ILP B N C
		pair_coeff 1 1 coul/shield 0.70

doc/src/pair_kolmogorov_crespi_full.txt

+1 −1

Original line number	Diff line number	Diff line
		@@ -22,7 +22,7 @@ pair_coeff * * none
		pair_coeff * * kolmogorov/crespi/full CH.KC C C :pre

		pair_style hybrid/overlay rebo kolmogorov/crespi/full 16.0 1
		pair_coeff * * rebo CH.airebo C H
		pair_coeff * * rebo CH.rebo C H
		pair_coeff * * kolmogorov/crespi/full CH_taper.KC C H :pre

		[Description:]

doc/src/pair_kolmogorov_crespi_z.txt

+1 −1

Original line number	Diff line number	Diff line
		@@ -19,7 +19,7 @@ pair_coeff * * none
		pair_coeff 1 2 kolmogorov/crespi/z CC.KC C C :pre

		pair_style hybrid/overlay rebo kolmogorov/crespi/z 14.0
		pair_coeff * * rebo CH.airebo C C
		pair_coeff * * rebo CH.rebo C C
		pair_coeff 1 2 kolmogorov/crespi/z CC.KC C C :pre

		[Description:]

doc/src/pair_lebedeva_z.txt

+2 −2

Original line number	Diff line number	Diff line
		@@ -19,7 +19,7 @@ pair_coeff * * none
		pair_coeff 1 2 lebedeva/z CC.Lebedeva C C :pre

		pair_style hybrid/overlay rebo lebedeva/z 14.0
		pair_coeff * * rebo CH.airebo C C
		pair_coeff * * rebo CH.rebo C C
		pair_coeff 1 2 lebedeva/z CC.Lebedeva C C :pre

		[Description:]

src/USER-MISC/pair_ilp_graphene_hbn.cpp

+22 −12

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;
		}
		@@ -801,9 +801,10 @@ void PairILPGrapheneHBN::coeff(int narg, char **arg)
		error->all(FLERR,"Incorrect args for pair coefficients");
		if (!allocated) allocate();

		int ilo,ihi,jlo,jhi;
		force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
		force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
		// insure I,J args are * *

		if (strcmp(arg[0],"") != 0 \|\| strcmp(arg[1],"") != 0)
		error->all(FLERR,"Incorrect args for pair coefficients");

		// read args that map atom types to elements in potential file
		// map[i] = which element the Ith atom type is, -1 if NULL
		@@ -837,16 +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");
		}
		@@ -859,6 +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]];

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