bug: forget to calculate beta.. (95cf85f1) · Commits · 郑智淋 / lammps

src/SPIN/min_spin_oso_cg.cpp

+2 −3

Changes for src/SPIN/min_spin_oso_cg.cpp: 2 added lines, 3 removed lines.
Original line number	Diff line number	Diff line
		@@ -355,10 +355,9 @@ void MinSpinOSO_CG::calc_search_direction()
		MPI_Allreduce(&g2old,&g2old_global,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
		}

		//if (fabs(g2_global) < 1.0e-40) beta = 0.0;
		//else beta = g2_global / g2old_global;
		if (fabs(g2_global) < 1.0e-60) beta = 0.0;
		else beta = g2_global / g2old_global;
		// calculate conjugate direction

		for (int i = 0; i < 3 * nlocal; i++) {
		p_s[i] = beta * p_s[i] - g_cur[i];
		g_old[i] = g_cur[i];