Merge branch 'OSO' of github.com:alxvov/lammps into OSO (cebed54a) · Commits · 郑智淋 / lammps

src/SPIN/min_spin.cpp

+1 −1

Changes for src/SPIN/min_spin.cpp: 1 added line, 1 removed line.
Original line number	Diff line number	Diff line
		@@ -133,7 +133,7 @@ int MinSpin::iterate(int maxiter)
		// optimize timestep accross processes / replicas
		// need a force calculation for timestep optimization

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

		// apply damped precessional dynamics to the spins

src/SPIN/min_spin_oso_cg.cpp

+6 −3

Changes for src/SPIN/min_spin_oso_cg.cpp: 6 added lines, 3 removed lines.
Original line number	Diff line number	Diff line
		@@ -12,7 +12,7 @@
		------------------------------------------------------------------------- */

		/* ------------------------------------------------------------------------
		Contributing authors: Aleksei Ivanov (UI)
		Contributing authors: Aleksei Ivanov (University of Iceland)
		Julien Tranchida (SNL)

		Please cite the related publication:
		@@ -181,7 +181,7 @@ int MinSpinOSO_CG::iterate(int maxiter)
		// optimize timestep accross processes / replicas
		// need a force calculation for timestep optimization

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

		calc_gradient(dts);
		@@ -313,7 +313,10 @@ void MinSpinOSO_CG::calc_gradient(double dts)
		}

		/* ----------------------------------------------------------------------
		search direction
		search direction:
		The Fletcher-Reeves conj. grad. method
		See Jorge Nocedal and Stephen J. Wright 'Numerical
		Optimization' Second Edition, 2006 (p. 121)
		---------------------------------------------------------------------- */

		void MinSpinOSO_CG::calc_search_direction(int iter)

src/SPIN/min_spin_oso_lbfgs.cpp

+9 −6

Changes for src/SPIN/min_spin_oso_lbfgs.cpp: 9 added lines, 6 removed lines.
Original line number	Diff line number	Diff line
		@@ -12,7 +12,7 @@
		------------------------------------------------------------------------- */

		/* ------------------------------------------------------------------------
		Contributing authors: Aleksei Ivanov (UI)
		Contributing authors: Aleksei Ivanov (University of Iceland)
		Julien Tranchida (SNL)

		Please cite the related publication:
		@@ -171,9 +171,9 @@ int MinSpinOSO_LBFGS::iterate(int maxiter)

		if (nlocal_max < nlocal) {
		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");
		memory->grow(p_s,3*nlocal_max,"min/spin/oso/cg:p_s");
		memory->grow(g_old,3*nlocal_max,"min/spin/oso/lbfgs:g_old");
		memory->grow(g_cur,3*nlocal_max,"min/spin/oso/lbfgs:g_cur");
		memory->grow(p_s,3*nlocal_max,"min/spin/oso/lbfgs:p_s");
		memory->grow(rho,num_mem,"min/spin/oso/lbfgs:rho");
		memory->grow(ds,num_mem,3*nlocal_max,"min/spin/oso/lbfgs:ds");
		memory->grow(dy,num_mem,3*nlocal_max,"min/spin/oso/lbfgs:dy");
		@@ -190,7 +190,7 @@ int MinSpinOSO_LBFGS::iterate(int maxiter)
		// optimize timestep accross processes / replicas
		// need a force calculation for timestep optimization

		energy_force(0);
		if (iter == 0) energy_force(0);
		// dts = evaluate_dt();
		// dts = 1.0;
		calc_gradient(1.0);
		@@ -322,7 +322,10 @@ void MinSpinOSO_LBFGS::calc_gradient(double dts)
		}

		/* ----------------------------------------------------------------------
		search direction
		search direction:
		Limited-memory BFGS.
		See Jorge Nocedal and Stephen J. Wright 'Numerical
		Optimization' Second Edition, 2006 (p. 177)
		---------------------------------------------------------------------- */

		void MinSpinOSO_LBFGS::calc_search_direction(int iter)

src/SPIN/min_spin_oso_lbfgs_ls.cpp

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+735 −0

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src/SPIN/min_spin_oso_lbfgs_ls.h

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+84 −0

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