fix off-by-one errors (c0cfceb9) · Commits · 郑智淋 / lammps

src/USER-QUIP/pair_quip.cpp

+4 −4

Original line number	Diff line number	Diff line
		@@ -114,7 +114,7 @@ void PairQUIP::compute(int eflag, int vflag)

		atomic_numbers = new int[ntotal];
		for (ii = 0; ii < ntotal; ii++)
		atomic_numbers[ii] = map[type[ii]-1];
		atomic_numbers[ii] = map[type[ii]];

		quip_local_e = new double [ntotal];
		quip_force = new double [ntotal*3];
		@@ -239,7 +239,7 @@ void PairQUIP::allocate()

		setflag = memory->create(setflag,n+1,n+1,"pair:setflag");
		cutsq = memory->create(cutsq,n+1,n+1,"pair:cutsq");
		map = new int[n];
		map = new int[n+1];
		}

		void PairQUIP::coeff(int narg, char **arg)