use local iteration counter, needed for neb (3c3c7899) · Commits · 郑智淋 / lammps

src/SPIN/min_spin_oso_cg.cpp

+8 −5

Changes for src/SPIN/min_spin_oso_cg.cpp: 8 added lines, 5 removed lines.
Original line number	Diff line number	Diff line
		@@ -83,7 +83,7 @@ void MinSpinOSO_CG::init()
		{
		alpha_damp = 1.0;
		discrete_factor = 10.0;

		local_iter = 0;
		Min::init();

		dts = dt = update->dt;
		@@ -164,6 +164,7 @@ int MinSpinOSO_CG::iterate(int maxiter)
		int flag, flagall;

		if (nlocal_max < nlocal) {
		local_iter = 0;
		nlocal_max = nlocal;
		memory->grow(g_old,3*nlocal_max,"min/spin/oso/cg:g_old");
		memory->grow(g_cur,3*nlocal_max,"min/spin/oso/cg:g_cur");
		@@ -181,11 +182,11 @@ int MinSpinOSO_CG::iterate(int maxiter)
		// optimize timestep accross processes / replicas
		// need a force calculation for timestep optimization

		if (iter == 0) energy_force(0);
		if (local_iter == 0) energy_force(0);
		dts = evaluate_dt();

		calc_gradient(dts);
		calc_search_direction(iter);
		calc_search_direction();
		advance_spins();

		eprevious = ecurrent;
		@@ -319,7 +320,7 @@ void MinSpinOSO_CG::calc_gradient(double dts)
		Optimization' Second Edition, 2006 (p. 121)
		---------------------------------------------------------------------- */

		void MinSpinOSO_CG::calc_search_direction(int iter)
		void MinSpinOSO_CG::calc_search_direction()
		{
		int nlocal = atom->nlocal;
		double g2old = 0.0;
		@@ -328,7 +329,7 @@ void MinSpinOSO_CG::calc_search_direction(int iter)

		double g2_global = 0.0;
		double g2old_global = 0.0;
		if (iter == 0 \|\| iter % 5 == 0){ // steepest descent direction
		if (local_iter == 0 \|\| local_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];
		@@ -363,6 +364,8 @@ void MinSpinOSO_CG::calc_search_direction(int iter)
		g_old[i] = g_cur[i];
		}
		}

		local_iter++;
		}

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

src/SPIN/min_spin_oso_cg.h

+2 −1

Changes for src/SPIN/min_spin_oso_cg.h: 2 added lines, 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();

		private:
		// global and spin timesteps
		@@ -56,6 +56,7 @@ private:
		double *g_old; // gradient vector at previous iteration
		double *g_cur; // current gradient vector
		double *p_s; // search direction vector
		int local_iter; // number of times we call search_direction

		void vm3(const double , const double , double *);
		void rodrigues_rotation(const double , double );

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