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Added uphill check to quadratic linesearch. 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4052 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps 2010-04-27 20:39:55 +00:00
parent e2840e300d
commit 80ac665b3e
1 changed files with 6 additions and 4 deletions
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10
src/min_linesearch.cpp
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@ -464,11 +464,13 @@ int MinLineSearch::linemin_quadratic(double eoriginal, double &alpha,
if (relerr <= QUADRATIC_TOL && alpha0 > 0.0) {
ecurrent = alpha_step(alpha0,1,nfunc);
if (nextra_global) {
int itmp = modify->min_reset_ref();
if (itmp) ecurrent = energy_force(1);
if (ecurrent < eoriginal) {
if (nextra_global) {
int itmp = modify->min_reset_ref();
if (itmp) ecurrent = energy_force(1);
}
return 0;
}
return 0;
}
// if backtracking energy change is better than ideal, exit with success