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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4220 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2010-06-02 15:41:31 +00:00
parent c00c60c86d
commit b3132ab259
13 changed files with 134 additions and 81 deletions
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9
src/min_sd.cpp
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@ -37,7 +37,7 @@ MinSD::MinSD(LAMMPS *lmp) : MinLineSearch(lmp) {}
minimization via steepest descent
------------------------------------------------------------------------- */
int MinSD::iterate(int niter_max)
int MinSD::iterate(int maxiter)
{
int i,m,n,fail,ntimestep;
double fdotf;
@ -56,16 +56,15 @@ int MinSD::iterate(int niter_max)
if (nextra_global)
for (i = 0; i < nextra_global; i++) hextra[i] = fextra[i];
neval = 0;
for (niter = 0; niter < niter_max; niter++) {
for (int iter = 0; iter < maxiter; iter++) {
ntimestep = ++update->ntimestep;
niter++;
// line minimization along h from current position x
// h = downhill gradient direction
eprevious = ecurrent;
fail = (this->*linemin)(ecurrent,alpha_final,neval);
fail = (this->*linemin)(ecurrent,alpha_final);
if (fail) return fail;
// function evaluation criterion