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Added check to prevent uphill moves in quadratic model 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2691 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps 2009-03-19 20:59:09 +00:00
parent 8c6aca7c0f
commit f85c3c05b8
1 changed files with 18 additions and 4 deletions
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22
src/min_cg.cpp
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@ -716,7 +716,7 @@ int MinCG::linemin_quadratic(int n, double *x, double *dir,
int i,m;
double fdotdirall,fdotdirme,hmax,hme,alphamax,alpha_extra,eoriginal;
double de_ideal,de;
double delfh,engprev,relerr,alphaprev,fhprev,ff,fh,alpha0;
double delfh,engprev,relerr,alphaprev,fhprev,ff,fh,alpha0,fh0,ff0;
double dot[2],dotall[2];
double *f = atom->f[0];
@ -816,13 +816,27 @@ int MinCG::linemin_quadratic(int n, double *x, double *dir,
if (nextra) modify->min_step(0.0,hextra);
for (i = 0; i < n; i++) x[i] = x0[i];
alpha = alpha0;
if (nextra) modify->min_step(alpha0,hextra);
for (i = 0; i < n; i++) x[i] += alpha0*dir[i];
eng_force(&n,&x,&dir,&x0,&eng);
nfunc++;
// if backtracking energy change is better than ideal, exit with success
de_ideal = -BACKTRACK_SLOPE*alpha0*fdotdirall;
de = eng - eoriginal;
if (de <= de_ideal) {
return 0;
}
// Drop back from alpha0 to alpha
if (nextra) modify->min_step(0.0,hextra);
for (i = 0; i < n; i++) x[i] = x0[i];
if (nextra) modify->min_step(alpha,hextra);
for (i = 0; i < n; i++) x[i] += alpha*dir[i];
eng_force(&n,&x,&dir,&x0,&eng);
nfunc++;
return 0;
}
// if backtracking energy change is better than ideal, exit with success