Commit bd5a57c3 by Francois Gygi

fix initialization of ehart_m

git-svn-id: http://qboxcode.org/svn/qb/trunk@1213 cba15fb0-1239-40c8-b417-11db7ca47a34
parent 0a0b7908
......@@ -847,9 +847,12 @@ void BOSampleStepper::step(int niter)
// repeat until the change in the eigenvalue sum is smaller than
// the change in Hartree energy in the last scf iteration
bool nscf_converged = false;
ehart_m = ehart;
if ( itscf > 0 )
ehart_m = ehart;
ehart = ef_.ehart();
const double delta_ehart = fabs(ehart - ehart_m);
double delta_ehart = 0.0;
if ( itscf > 0 )
delta_ehart = fabs(ehart - ehart_m);
// if ( onpe0 && nite_ > 1 )
// cout << " delta_ehart = " << delta_ehart << endl;
int ite = 0;
......
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