remove unnecessary operations. calloc only if rho is positive (d117ed2b) · Commits · 郑智淋 / lammps

src/SPIN/min_spin_lbfgs.cpp

+8 −16

Original line number	Diff line number	Diff line
		@@ -372,9 +372,6 @@ void MinSpinLBFGS::calc_search_direction()
		factor = 1.0;
		}

		q = (double ) calloc(3nlocal, sizeof(double));
		alpha = (double *) calloc(num_mem, sizeof(double));

		if (local_iter == 0){ // steepest descent direction

		//if no line search then calculate maximum rotation
		@@ -387,9 +384,11 @@ void MinSpinLBFGS::calc_search_direction()
		for (int k = 0; k < num_mem; k++){
		ds[k][i] = 0.0;
		dy[k][i] = 0.0;
		rho[k] = 0.0;
		}
		}
		for (int k = 0; k < num_mem; k++)
		rho[k] = 0.0;

		} else {
		dyds = 0.0;
		for (int i = 0; i < 3 * nlocal; i++) {
		@@ -410,15 +409,10 @@ void MinSpinLBFGS::calc_search_direction()

		if (rho[m_index] < 0.0){
		local_iter = 0;
		for (int k = 0; k < num_mem; k++){
		for (int i = 0; i < nlocal; i ++){
		ds[k][i] = 0.0;
		dy[k][i] = 0.0;
		}
		}
		return calc_search_direction();
		}

		q = (double ) calloc(3nlocal, sizeof(double));
		alpha = (double *) calloc(num_mem, sizeof(double));
		// set the q vector

		for (int i = 0; i < 3 * nlocal; i++) {
		@@ -511,12 +505,10 @@ void MinSpinLBFGS::calc_search_direction()
		p_s[i] = - factor * p_s[i] * scaling;
		g_old[i] = g_cur[i] * factor;
		}
		}

		local_iter++;
		free(q);
		free(alpha);

		}
		local_iter++;
		}

		/* ----------------------------------------------------------------------