local iter instead of iter (f3985c85) · Commits · 郑智淋 / lammps

src/SPIN/min_spin_oso_lbfgs.cpp

+5 −5

Changes for src/SPIN/min_spin_oso_lbfgs.cpp: 5 added lines, 5 removed lines.
Original line number	Diff line number	Diff line
		@@ -96,7 +96,7 @@ void MinSpinOSO_LBFGS::init()
		discrete_factor = 10.0;
		num_mem = 3;
		local_iter = 0;
		maxepsrot = MY_2PI / (200.0);
		maxepsrot = MY_2PI / (100.0);

		Min::init();

		@@ -209,7 +209,7 @@ int MinSpinOSO_LBFGS::iterate(int maxiter)
		if(ireplica != 0 && ireplica != nreplica-1)
		calc_gradient(1.0);
		} else calc_gradient(1.0);
		calc_search_direction(iter);
		calc_search_direction();

		// to be checked
		// if gneb calc., nreplica > 1
		@@ -351,7 +351,7 @@ void MinSpinOSO_LBFGS::calc_gradient(double dts)
		Optimization' Second Edition, 2006 (p. 177)
		---------------------------------------------------------------------- */

		void MinSpinOSO_LBFGS::calc_search_direction(int iter)
		void MinSpinOSO_LBFGS::calc_search_direction()
		{
		int nlocal = atom->nlocal;

		@@ -423,7 +423,7 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter)
		dy[k][i] = 0.0;
		}
		}
		return calc_search_direction(0);
		return calc_search_direction();
		}

		// set the q vector
		@@ -491,7 +491,7 @@ void MinSpinOSO_LBFGS::calc_search_direction(int iter)
		for (int k = 0; k < num_mem; k++){
		// this loop should run from the oldest memory to the newest one.

		if (iter < num_mem) c_ind = k;
		if (local_iter < num_mem) c_ind = k;
		else c_ind = (k + m_index + 1) % num_mem;

		// dot product between p and da

+1 −1

Changes for src/SPIN/min_spin_oso_lbfgs.h: 1 added line, 1 removed line.
Original line number	Diff line number	Diff line
		@@ -38,7 +38,7 @@ public:
		void advance_spins();
		double fmnorm_sqr();
		void calc_gradient(double);
		void calc_search_direction(int);
		void calc_search_direction();
		double maximum_rotation(double *);
		private: