Merge pull request #929 from stanmoore1/snap_fix (0368202d) · Commits · 郑智淋 / lammps

src/SNAP/pair_snap.cpp

+4 −4

Original line number	Diff line number	Diff line
		@@ -1529,8 +1529,8 @@ void PairSNAP::coeff(int narg, char **arg)
		sna[tid]->grow_rij(nmax);
		}

		if (comm->me == 0)
		if (ncoeff != sna[0]->ncoeff) {
		if (comm->me == 0)
		printf("ncoeff = %d snancoeff = %d \n",ncoeff,sna[0]->ncoeff);
		error->all(FLERR,"Incorrect SNAP parameter file");
		}

+6 −3

Original line number	Diff line number	Diff line
		@@ -37,8 +37,11 @@ public:
		virtual double init_one(int, int);
		virtual double memory_usage();

		double rcutfac, quadraticflag; // declared public to workaround gcc 4.9
		int ncoeff; // compiler bug, manifest in KOKKOS package

		protected:
		int ncoeff, ncoeffq, ncoeffall;
		int ncoeffq, ncoeffall;
		double bvec, *dbvec;
		class SNA** sna;
		int nmax;
		@@ -97,8 +100,8 @@ protected:
		double *wjelem; // elements weights
		double **coeffelem; // element bispectrum coefficients
		int *map; // mapping from atom types to elements
		int twojmax, diagonalstyle, switchflag, bzeroflag, quadraticflag;
		double rcutfac, rfac0, rmin0, wj1, wj2;
		int twojmax, diagonalstyle, switchflag, bzeroflag;
		double rfac0, rmin0, wj1, wj2;
		int rcutfacflag, twojmaxflag; // flags for required parameters
		};