Added bispectrum compute (803e0631) · Commits · 郑智淋 / lammps

src/SNAP/pair_snap.cpp

+4 −3

Original line number	Diff line number	Diff line
		@@ -119,8 +119,9 @@ PairSNAP::~PairSNAP()
		memory->destroy(radelem);
		memory->destroy(wjelem);
		memory->destroy(coeffelem);
		memory->destroy(beta);
		}
		memory->destroy(beta);
		memory->destroy(bispectrum);

		// Need to set this because restart not handled by PairHybrid

		@@ -1098,9 +1099,9 @@ void PairSNAP::coeff(int narg, char **arg)
		memory->destroy(radelem);
		memory->destroy(wjelem);
		memory->destroy(coeffelem);
		}
		memory->destroy(beta);
		memory->destroy(bispectrum);
		}

		char* type1 = arg[0];
		char* type2 = arg[1];