a bit more comments (44ca54fa) · Commits · 郑智淋 / lammps

src/SPIN/min_spin_oso_cg.cpp

+5 −2

Changes for src/SPIN/min_spin_oso_cg.cpp: 5 added lines, 2 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:
		@@ -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)

+5 −2

Changes for src/SPIN/min_spin_oso_lbfgs.cpp: 5 added lines, 2 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:
		@@ -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)