Commit 2a50e049 by Francois Gygi

fixed nite loop test for nite==0 case

git-svn-id: http://qboxcode.org/svn/qb/trunk@1272 cba15fb0-1239-40c8-b417-11db7ca47a34
parent 7bd45e2e
......@@ -871,7 +871,7 @@ void BOSampleStepper::step(int niter)
double eigenvalue_sum, eigenvalue_sum_m;
// if nite == 0: do 1 iteration, no screening in charge mixing
// if nite > 0: do nite iterations, use screening in charge mixing
while ( !nscf_converged && ite < nite_ )
while ( !nscf_converged && ite < max(nite_,1) )
{
double energy = ef_.energy(true,dwf,false,fion,false,sigma_eks);
double enthalpy = energy;
......
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