several fixes to address issues detected by valgrind (26e21852) · Commits · 郑智淋 / lammps

src/KSPACE/ewald_disp.cpp

+8 −3

Original line number	Diff line number	Diff line
		@@ -139,14 +139,16 @@ void EwaldDisp::init()
		nsums += n[k];
		}

		if (!gewaldflag) g_ewald = g_ewald_6 = 1.0;
		if (!gewaldflag) g_ewald = 1.0;
		if (!gewaldflag_6) g_ewald_6 = 1.0;
		pair->init(); // so B is defined
		init_coeffs();
		init_coeff_sums();
		if (function[0]) qsum_qsq();
		else qsqsum = qsum = 0.0;
		natoms_original = atom->natoms;
		if (!gewaldflag) g_ewald = g_ewald_6 = 0.0;
		if (!gewaldflag) g_ewald = 0.0;
		if (!gewaldflag_6) g_ewald_6 = 0.0;

		// turn off coulombic if no charge

		@@ -231,7 +233,9 @@ void EwaldDisp::init()
		utils::logmesg(lmp,fmt::format(" G vector = {:.8g}, accuracy = {:.8g}\n",
		g_ewald,accuracy));

		g_ewald_6 = g_ewald;
		// apply coulomb g_ewald to dispersion unless it is explicitly set

		if (!gewaldflag_6) g_ewald_6 = g_ewald;
		deallocate_peratom();
		peratom_allocate_flag = 0;
		}
		@@ -507,6 +511,7 @@ void EwaldDisp::init_coeffs()
		if (function[2]) { // arithmetic 1/r^6
		double epsilon = (double ) force->pair->extract("epsilon",tmp);
		double sigma = (double ) force->pair->extract("sigma",tmp);
		delete [] B;
		double eps_i, sigma_i, sigma_n, bi = B = new double[7n+7];
		double c[7] = {
		1.0, sqrt(6.0), sqrt(15.0), sqrt(20.0), sqrt(15.0), sqrt(6.0), 1.0};