(0558f0c7) · Commits · 郑智淋 / lammps

src/min_cg.cpp

+6 −2

Original line number	Diff line number	Diff line
		@@ -279,7 +279,9 @@ int MinCG::iterate(int n)
		int i,fail,ntimestep;
		double beta,gg,dot[2],dotall[2];

		double *x = NULL;
		double *f = NULL;

		if (ndof) f = atom->f[0];
		for (i = 0; i < ndof; i++) h[i] = g[i] = f[i];

		@@ -296,7 +298,8 @@ int MinCG::iterate(int n)
		// line minimization along direction h from current atom->x

		eprevious = ecurrent;
		fail = (this->*linemin)(ndof,atom->x[0],h,ecurrent,dmax,alpha_final,neval);
		if (ndof) x = atom->x[0];
		fail = (this->*linemin)(ndof,x,h,ecurrent,dmax,alpha_final,neval);
		if (fail) return FAIL;

		// function evaluation criterion
		@@ -435,7 +438,8 @@ void MinCG::eng_force(int pndof, double px, double ph, double peng)
		// return updated ptrs to caller since atoms may have migrated

		*pndof = ndof;
		*px = atom->x[0];
		if (ndof) *px = atom->x[0];
		else *px = NULL;
		*ph = h;
		*peng = ecurrent;
		}

+4 −1

Original line number	Diff line number	Diff line
		@@ -38,7 +38,9 @@ int MinSD::iterate(int n)
		int i,fail,ntimestep;
		double dot,dotall;

		double *x = NULL;
		double *f = NULL;

		if (ndof) f = atom->f[0];
		for (i = 0; i < ndof; i++) h[i] = f[i];

		@@ -51,7 +53,8 @@ int MinSD::iterate(int n)
		// line minimization along direction h from current atom->x

		eprevious = ecurrent;
		fail = (this->*linemin)(ndof,atom->x[0],h,ecurrent,dmax,alpha_final,neval);
		if (ndof) x = atom->x[0];
		fail = (this->*linemin)(ndof,x,h,ecurrent,dmax,alpha_final,neval);
		if (fail) return FAIL;

		// function evaluation criterion