(89bddb06) · Commits · 郑智淋 / lammps

src/min_cg.cpp

+4 −3

Original line number	Diff line number	Diff line
		@@ -321,6 +321,7 @@ int MinCG::iterate(int n)
		if (dotall[0] < update->ftol * update->ftol) return FTOL;

		// update h from new f = -Grad(x) and old g
		// beta = dotall[0]/gg would be Fletcher-Reeves CG

		beta = MAX(0.0,(dotall[0] - dotall[1])/gg);
		gg = dotall[0];
		@@ -495,7 +496,7 @@ void MinCG::force_clear()
		------------------------------------------------------------------------- */

		/* ----------------------------------------------------------------------
		linemin: backtracking line search (Alg 3.1, p 41 in Nocedal and Wright)
		linemin: backtracking line search (Proc 3.1, p 41 in Nocedal and Wright)
		uses no gradient info, but should be very robust
		start at maxdist, backtrack until energy decrease is sufficient
		------------------------------------------------------------------------- */
		@@ -507,7 +508,7 @@ int MinCG::linemin_backtrack(int n, double x, double dir, double eng,
		int i,ilist,m;
		double fdotdirme,fdotdirall,fme,fmax,eoriginal,alphamax;

		// stopping criterion
		// stopping criterion, must be scaled by normflag

		double *f = atom->f[0];
		fdotdirme = 0.0;

+2 −2

Original line number	Diff line number	Diff line
		@@ -21,7 +21,7 @@

		using namespace LAMMPS_NS;

		#define EPS 1.0e-8
		#define EPS_ENERGY 1.0e-8

		enum{FAIL,MAXITER,MAXEVAL,ETOL,FTOL}; // same as in other min classes

		@@ -62,7 +62,7 @@ int MinSD::iterate(int n)
		// energy tolerance criterion

		if (fabs(ecurrent-eprevious) <=
		update->etol * 0.5*(fabs(ecurrent) + fabs(eprevious) + EPS))
		update->etol * 0.5*(fabs(ecurrent) + fabs(eprevious) + EPS_ENERGY))
		return ETOL;

		// force tolerance criterion