Commit 4ee7130b by Francois Gygi

changed initial alpha, bounds on alpha,beta

git-svn-id: http://qboxcode.org/svn/qb/trunk@1012 cba15fb0-1239-40c8-b417-11db7ca47a34
parent b802e463
......@@ -25,10 +25,12 @@ CGCellStepper::CGCellStepper(Sample& s) : CellStepper(s),
cgopt_(CGOptimizer(3*s.atoms.size()+9)), cell0(s_.atoms.cell())
{
nat_ = atoms_.size();
cgopt_.set_alpha_start(0.1);
cgopt_.set_beta_max(5.0);
cgopt_.set_alpha_start(0.05);
cgopt_.set_alpha_max(1.0);
cgopt_.set_beta_max(10.0);
#ifdef DEBUG
cgopt_.set_debug_print();
if ( s.ctxt_.onpe0() )
cgopt_.set_debug_print();
#endif
rp_.resize(s.atoms.nsp());
......
Markdown is supported
0% or
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment