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Prin out boxes before abort. 

git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6290 e5b18d87-469d-4833-9cc0-8cdfa06e9491
This commit is contained in:
Jeongnim Kim 2014-03-27 19:55:35 +00:00
parent 904c065b72
commit dd50f9885d
1 changed files with 1 additions and 1 deletions
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2
src/QMCWaveFunctions/MultiGridBsplineSetReader.h
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@ -207,11 +207,11 @@ struct MultiGridBsplineSetReader: public BsplineReaderBase
upper=u+delta;
sprintf(s,"SubDomain %4d at %10.5e %10.5e %10.5e\n Bounds = [%10.5e,%10.5e) x [%10.5e,%10.5e) x [%10.5e,%10.5e) \n",
pcid,u[0],u[1],u[2],lower[0],upper[0],lower[1],upper[1],lower[2],upper[2]);
app_log()<< s;
if(einspline::outOfBound(lower) || einspline::outOfBound(upper) || !einspline::validRange(lower,upper))
{
APP_ABORT(" Choose right-handed cell and place the atoms so that the subdomain is within [0,1)^3 of the supercell ");
}
app_log()<< s;
loc_data_size+=thisSPOSet->setSubDomain(pcid,spline_r[LOCALIZED],lower,upper);
check_twists(thisSPOSet->Localized[pcid],bandgroup);
boxes[pcid]=pcid;