Commit 7de1a738 by Francois Gygi

rel1_60_1


git-svn-id: http://qboxcode.org/svn/qb/trunk@1461 cba15fb0-1239-40c8-b417-11db7ca47a34
parent ff1ef928
......@@ -25,8 +25,8 @@ CGCellStepper::CGCellStepper(Sample& s) : CellStepper(s),
cgopt_(CGOptimizer(3*s.atoms.size()+9)), cell0(s_.atoms.cell())
{
nat_ = atoms_.size();
cgopt_.set_alpha_start(0.05);
cgopt_.set_alpha_max(1.0);
cgopt_.set_alpha_start(0.01);
cgopt_.set_alpha_max(0.5);
cgopt_.set_beta_max(10.0);
#ifdef DEBUG
if ( s.ctxt_.onpe0() )
......@@ -86,7 +86,7 @@ void CGCellStepper::compute_new_cell(double e, const valarray<double>& sigma,
gvec[is].resize(r0[is].size());
for ( int ia = 0; ia < r0[is].size()/3; ia++ )
{
cell.vecmult3x3(cell.amat_inv(),&fion[is][3*ia],tmp3);
cell.vecmult3x3(cell.amat(),&fion[is][3*ia],tmp3);
gvec[is][3*ia+0]=-tmp3[0];
gvec[is][3*ia+1]=-tmp3[1];
gvec[is][3*ia+2]=-tmp3[2];
......
--------------------------------------------------------------------------------
rel1_60_1
CGCellStepper.C: fixed incorrect use of amat_inv() in calc of gradient.
CGCellStepper.C: reduced initial alpha value to 0.01, max to 0.5.
--------------------------------------------------------------------------------
qbox_msd.py: print msd value only, not step index
--------------------------------------------------------------------------------
Context.C: fixed deprecated cast to const char*
......
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