avoid uninitialized data for using ewald/disp with lj only (c8f4b555) · Commits · 郑智淋 / lammps

src/KSPACE/ewald_disp.cpp

+3 −0

Original line number	Diff line number	Diff line
		@@ -141,6 +141,7 @@ void EwaldDisp::init()
		init_coeffs();
		init_coeff_sums();
		if (function[0]) qsum_qsq();
		else qsqsum = qsum = 0.0;
		natoms_original = atom->natoms;

		// turn off coulombic if no charge
		@@ -152,6 +153,7 @@ void EwaldDisp::init()
		}

		double bsbsum = 0.0;
		M2 = 0.0;
		if (function[1]) bsbsum = sum[1].x2;
		if (function[2]) bsbsum = sum[2].x2;

		@@ -526,6 +528,7 @@ void EwaldDisp::init_coeff_sums()
		Sum sum_local[EWALD_MAX_NSUMS];

		memset(sum_local, 0, EWALD_MAX_NSUMS*sizeof(Sum));
		memset(sum, 0, EWALD_MAX_NSUMS*sizeof(Sum));

		// now perform qsum and qsq via parent qsum_qsq()