get rid off double loops in cg (89ecd5d9) · Commits · 郑智淋 / lammps

src/SPIN/min_spin_oso_cg.cpp

+11 −19

Changes for src/SPIN/min_spin_oso_cg.cpp: 11 added lines, 19 removed lines.
Original line number	Diff line number	Diff line
		@@ -329,19 +329,15 @@ void MinSpinOSO_CG::calc_search_direction(int iter)
		// for some reason on a second iteration g_old = 0
		// so we make two iterations as steepest descent

		if (iter <= 2 \|\| iter % 5 == 0){ // steepest descent direction
		for (int i = 0; i < nlocal; i++) {
		for (int j = 0; j < 3; j++){
		p_s[3 * i + j] = -g_cur[3 * i + j];
		g_old[3 * i + j] = g_cur[3 * i + j];
		}
		if (iter == 0 \|\| iter % 5 == 0){ // steepest descent direction
		for (int i = 0; i < 3 * nlocal; i++) {
		p_s[i] = -g_cur[i];
		g_old[i] = g_cur[i];
		}
		} else { // conjugate direction
		for (int i = 0; i < nlocal; i++) {
		for (int j = 0; j < 3; j++){
		g2old += g_old[3 * i + j] * g_old[3 * i + j];
		g2 += g_cur[3 * i + j] * g_cur[3 * i + j];
		}
		for (int i = 0; i < 3 * nlocal; i++) {
		g2old += g_old[i] * g_old[i];
		g2 += g_cur[i] * g_cur[i];
		}

		// now we need to collect/broadcast beta on this replica
		@@ -355,11 +351,9 @@ void MinSpinOSO_CG::calc_search_direction(int iter)

		// calculate conjugate direction

		for (int i = 0; i < nlocal; i++) {
		for (int j = 0; j < 3; j++){
		p_s[3 * i + j] = beta * p_s[3 * i + j] - g_cur[3 * i + j];
		g_old[3 * i + j] = g_cur[3 * i + j];
		}
		for (int i = 0; i < 3 * nlocal; i++) {
		p_s[i] = beta * p_s[i] - g_cur[i];
		g_old[i] = g_cur[i];
		}
		}
		}
		@@ -385,9 +379,7 @@ void MinSpinOSO_CG::advance_spins()
		// rotate spins

		vm3(rot_mat, sp[i], s_new);
		sp[i][0] = s_new[0];
		sp[i][1] = s_new[1];
		sp[i][2] = s_new[2];
		for (int j = 0; j < 3; j++) sp[i][j] = s_new[j];
		}
		}