delete unused variables and function (45516e32) · Commits · 郑智淋 / lammps

src/SPIN/min_spin_oso_lbfgs_ls.cpp

+59 −115

Original line number	Diff line number	Diff line
		@@ -75,6 +75,7 @@ MinSpinOSO_LBFGS_LS::MinSpinOSO_LBFGS_LS(LAMMPS *lmp) :

		nreplica = universe->nworlds;
		ireplica = universe->iworld;
		use_line_search = 1;

		}

		@@ -88,6 +89,7 @@ MinSpinOSO_LBFGS_LS::~MinSpinOSO_LBFGS_LS()
		memory->destroy(ds);
		memory->destroy(dy);
		memory->destroy(rho);
		if (use_line_search)
		memory->destroy(sp_copy);
		}

		@@ -95,17 +97,13 @@ MinSpinOSO_LBFGS_LS::~MinSpinOSO_LBFGS_LS()

		void MinSpinOSO_LBFGS_LS::init()
		{
		alpha_damp = 1.0;
		discrete_factor = 10.0;
		num_mem = 3;
		local_iter = 0;
		der_e_cur = 0.0;
		der_e_pr = 0.0;
		use_line_search = 1;

		Min::init();

		dts = dt = update->dt;
		last_negative = update->ntimestep;

		// allocate tables
		@@ -117,6 +115,7 @@ void MinSpinOSO_LBFGS_LS::init()
		memory->grow(rho,num_mem,"min/spin/oso/lbfgs_ls:rho");
		memory->grow(ds,num_mem,3*nlocal_max,"min/spin/oso/lbfgs_ls:ds");
		memory->grow(dy,num_mem,3*nlocal_max,"min/spin/oso/lbfgs_ls:dy");
		if (use_line_search)
		memory->grow(sp_copy,nlocal_max,3,"min/spin/oso/lbfgs_ls:sp_copy");

		}
		@@ -141,14 +140,10 @@ void MinSpinOSO_LBFGS_LS::setup_style()

		int MinSpinOSO_LBFGS_LS::modify_param(int narg, char **arg)
		{
		if (strcmp(arg[0],"alpha_damp") == 0) {
		if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
		alpha_damp = force->numeric(FLERR,arg[1]);
		return 2;
		}
		if (strcmp(arg[0],"discrete_factor") == 0) {

		if (strcmp(arg[0],"line_search") == 0) {
		if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
		discrete_factor = force->numeric(FLERR,arg[1]);
		use_line_search = force->numeric(FLERR,arg[1]);
		return 2;
		}
		return 0;
		@@ -185,7 +180,7 @@ int MinSpinOSO_LBFGS_LS::iterate(int maxiter)
		double fmdotfm;
		int flag, flagall;
		double **sp = atom->sp;
		double der_e_cur_global = 0.0;
		double der_e_cur_tmp = 0.0;

		if (nlocal_max < nlocal) {
		nlocal_max = nlocal;
		@@ -195,6 +190,7 @@ int MinSpinOSO_LBFGS_LS::iterate(int maxiter)
		memory->grow(rho,num_mem,"min/spin/oso/lbfgs_ls:rho");
		memory->grow(ds,num_mem,3*nlocal_max,"min/spin/oso/lbfgs_ls:ds");
		memory->grow(dy,num_mem,3*nlocal_max,"min/spin/oso/lbfgs_ls:dy");
		if (use_line_search)
		memory->grow(sp_copy,nlocal_max,3,"min/spin/oso/lbfgs_ls:sp_copy");
		}

		@@ -211,34 +207,35 @@ int MinSpinOSO_LBFGS_LS::iterate(int maxiter)

		if (local_iter == 0){
		ecurrent = energy_force(0);
		calc_gradient(1.0);
		calc_gradient();
		neval++;
		}
		calc_search_direction();

		if (use_line_search) {

		// here we need to do line search

		der_e_cur = 0.0;
		for (int i = 0; i < 3 * nlocal; i++) {
		der_e_cur += g_cur[i] * p_s[i];
		}
		MPI_Allreduce(&der_e_cur, &der_e_cur_global, 1, MPI_DOUBLE, MPI_SUM, world);
		der_e_cur = der_e_cur_global;
		MPI_Allreduce(&der_e_cur,&der_e_cur_tmp,1,MPI_DOUBLE,MPI_SUM,world);
		der_e_cur = der_e_cur_tmp;
		if (update->multireplica == 1) {
		MPI_Allreduce(&der_e_cur_global,&der_e_cur,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
		MPI_Allreduce(&der_e_cur_tmp,&der_e_cur,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
		}
		}

		if (use_line_search){
		// here we need to do line search
		for (int i = 0; i < nlocal; i++) {
		for (int j = 0; j < 3; j++) sp_copy[i][j] = sp[i][j];
		}
		eprevious = ecurrent;
		der_e_pr = der_e_cur;

		calc_and_make_step(0.0, 1.0, 0);
		}
		else{

		// here we don't do line search

		advance_spins();
		eprevious = ecurrent;
		ecurrent = energy_force(0);
		@@ -291,56 +288,11 @@ int MinSpinOSO_LBFGS_LS::iterate(int maxiter)
		return MAXITER;
		}

		/* ----------------------------------------------------------------------
		evaluate max timestep
		---------------------------------------------------------------------- */

		double MinSpinOSO_LBFGS_LS::evaluate_dt()
		{
		double dtmax;
		double fmsq;
		double fmaxsqone,fmaxsqloc,fmaxsqall;
		int nlocal = atom->nlocal;
		double **fm = atom->fm;

		// finding max fm on this proc.

		fmsq = fmaxsqone = fmaxsqloc = fmaxsqall = 0.0;
		for (int i = 0; i < nlocal; i++) {
		fmsq = fm[i][0]fm[i][0]+fm[i][1]fm[i][1]+fm[i][2]*fm[i][2];
		fmaxsqone = MAX(fmaxsqone,fmsq);
		}

		// finding max fm on this replica

		fmaxsqloc = fmaxsqone;
		MPI_Allreduce(&fmaxsqone,&fmaxsqloc,1,MPI_DOUBLE,MPI_MAX,world);

		// finding max fm over all replicas, if necessary
		// this communicator would be invalid for multiprocess replicas

		fmaxsqall = fmaxsqloc;
		if (update->multireplica == 1) {
		fmaxsqall = fmaxsqloc;
		MPI_Allreduce(&fmaxsqloc,&fmaxsqall,1,MPI_DOUBLE,MPI_MAX,universe->uworld);
		}

		if (fmaxsqall == 0.0)
		error->all(FLERR,"Incorrect fmaxsqall calculation");

		// define max timestep by dividing by the
		// inverse of max frequency by discrete_factor

		dtmax = MY_2PI/(discrete_factor*sqrt(fmaxsqall));

		return dtmax;
		}

		/* ----------------------------------------------------------------------
		calculate gradients
		---------------------------------------------------------------------- */

		void MinSpinOSO_LBFGS_LS::calc_gradient(double dts)
		void MinSpinOSO_LBFGS_LS::calc_gradient()
		{
		int nlocal = atom->nlocal;
		double **sp = atom->sp;
		@@ -351,17 +303,11 @@ void MinSpinOSO_LBFGS_LS::calc_gradient(double dts)

		for (int i = 0; i < nlocal; i++) {

		// calc. damping torque

		tdampx = -alpha_damp(fm[i][1]sp[i][2] - fm[i][2]*sp[i][1]);
		tdampy = -alpha_damp(fm[i][2]sp[i][0] - fm[i][0]*sp[i][2]);
		tdampz = -alpha_damp(fm[i][0]sp[i][1] - fm[i][1]*sp[i][0]);

		// calculate gradients

		g_cur[3 * i + 0] = -tdampz * dts;
		g_cur[3 * i + 1] = tdampy * dts;
		g_cur[3 * i + 2] = -tdampx * dts;
		g_cur[3 * i + 0] = (fm[i][0]sp[i][1] - fm[i][1]sp[i][0]);
		g_cur[3 * i + 1] = -(fm[i][2]sp[i][0] - fm[i][0]sp[i][2]);
		g_cur[3 * i + 2] = (fm[i][1]sp[i][2] - fm[i][2]sp[i][1]);
		}
		}

		@@ -580,15 +526,11 @@ double MinSpinOSO_LBFGS_LS::fmnorm_sqr()
		double **sp = atom->sp;
		double **fm = atom->fm;

		// calc. magnetic torques
		// calc. magnetic torques norm

		double local_norm2_sqr = 0.0;
		for (int i = 0; i < nlocal; i++) {
		tx = (fm[i][1]sp[i][2] - fm[i][2]sp[i][1]);
		ty = (fm[i][2]sp[i][0] - fm[i][0]sp[i][2]);
		tz = (fm[i][0]sp[i][1] - fm[i][1]sp[i][0]);

		local_norm2_sqr += txtx + tyty + tz*tz;
		for (int i = 0; i < 3 * nlocal; i++) {
		local_norm2_sqr += g_cur[i]*g_cur[i];
		}

		// no extra atom calc. for spins
		@@ -678,11 +620,10 @@ void MinSpinOSO_LBFGS_LS::vm3(const double m, const double v, double *out)
		{
		for(int i = 0; i < 3; i++){
		out[i] *= 0.0;
		for(int j = 0; j < 3; j++){
		for(int j = 0; j < 3; j++)
		out[i] += (m + 3 j + i) * v[j];
		}
		}
		}


		void MinSpinOSO_LBFGS_LS::make_step(double c, double *energy_and_der)
		@@ -692,9 +633,10 @@ void MinSpinOSO_LBFGS_LS::make_step(double c, double *energy_and_der)
		double rot_mat[9]; // exponential of matrix made of search direction
		double s_new[3];
		double **sp = atom->sp;
		double der_e_cur_global = 0.0;;
		double der_e_cur_tmp = 0.0;;

		for (int i = 0; i < nlocal; i++) {

		// scale the search direction

		for (int j = 0; j < 3; j++) p_scaled[j] = c * p_s[3 * i + j];
		@@ -710,16 +652,16 @@ void MinSpinOSO_LBFGS_LS::make_step(double c, double *energy_and_der)
		}

		ecurrent = energy_force(0);
		calc_gradient(1.0);
		calc_gradient();
		neval++;
		der_e_cur = 0.0;
		for (int i = 0; i < 3 * nlocal; i++) {
		der_e_cur += g_cur[i] * p_s[i];
		}
		MPI_Allreduce(&der_e_cur, &der_e_cur_global, 1, MPI_DOUBLE, MPI_SUM, world);
		der_e_cur = der_e_cur_global;
		MPI_Allreduce(&der_e_cur,&der_e_cur_tmp, 1, MPI_DOUBLE, MPI_SUM, world);
		der_e_cur = der_e_cur_tmp;
		if (update->multireplica == 1) {
		MPI_Allreduce(&der_e_cur_global,&der_e_cur,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
		MPI_Allreduce(&der_e_cur_tmp,&der_e_cur,1,MPI_DOUBLE,MPI_SUM,universe->uworld);
		}

		energy_and_der[0] = ecurrent;
		@@ -778,11 +720,13 @@ int MinSpinOSO_LBFGS_LS::calc_and_make_step(double a, double b, int index)

		return 0;
		}

		/* ----------------------------------------------------------------------
		Approximate Wolfe conditions:
		William W. Hager and Hongchao Zhang
		SIAM J. optim., 16(1), 170-192. (23 pages)
		------------------------------------------------------------------------- */

		int MinSpinOSO_LBFGS_LS::awc(double der_phi_0, double phi_0, double der_phi_j, double phi_j){

		double eps = 1.0e-6;

src/SPIN/min_spin_oso_lbfgs_ls.h

+3 −12

Original line number	Diff line number	Diff line
		@@ -34,24 +34,15 @@ public:
		int modify_param(int, char **);
		void reset_vectors();
		int iterate(int);
		double evaluate_dt();
		void advance_spins();
		double fmnorm_sqr();
		void calc_gradient(double);
		void calc_gradient();
		void calc_search_direction();

		private:
		// test
		int ireplica,nreplica;

		// global and spin timesteps
		int ireplica,nreplica; // for neb

		int nlocal_max; // max value of nlocal (for size of lists)
		double dt;
		double dts;

		double alpha_damp; // damping for spin minimization
		double discrete_factor; // factor for spin timestep evaluation

		double *spvec; // variables for atomic dof, as 1d vector
		double *fmvec; // variables for atomic dof, as 1d vector
		@@ -65,7 +56,7 @@ private:
		double **sp_copy; // copy of the spins

		int num_mem; // number of stored steps
		int local_iter;
		int local_iter; // for neb

		double der_e_cur; // current derivative along search dir.
		double der_e_pr; // previous derivative along search dir.

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