Commit e6e109d8 by Francois Gygi

Moved printing of electric enthalpy to ElectricEnthalpy class.


git-svn-id: http://qboxcode.org/svn/qb/branches/efield@1593 cba15fb0-1239-40c8-b417-11db7ca47a34
parent 768aa57e
......@@ -400,6 +400,9 @@ void BOSampleStepper::step(int niter)
cout << " <enthalpy> " << setw(15) << enthalpy << " </enthalpy>\n"
<< flush;
}
if ( ef_.el_enth() )
cout << *ef_.el_enth();
}
if ( iter > 0 && ionic_stepper )
......@@ -1062,48 +1065,7 @@ void BOSampleStepper::step(int niter)
if ( onpe0 && ef_.el_enth() )
{
vector<D3vector>& mlwfc = ef_.el_enth()->mlwfc();
vector<double>& mlwfs = ef_.el_enth()->mlwfs();
vector<D3vector>& cor_real = ef_.el_enth()->cor_real();
vector<D3tensor>& quad = ef_.el_enth()->quad();
int nst = wf.sd(0,0)->nst();
cout << " <mlwf_set size=\"" << nst << "\">" << endl;
for ( int i = 0; i < nst; i++ )
{
cout.setf(ios::fixed, ios::floatfield);
cout.setf(ios::right, ios::adjustfield);
cout << " <mlwf center=\"" << setprecision(10)
<< setw(16) << mlwfc[i].x
<< setw(16) << mlwfc[i].y
<< setw(16) << mlwfc[i].z
<< " \" spread=\" " << mlwfs[i] << " \"/>" << endl
//<< " <correction_real center=\"" << setprecision(10)
//<< setw(16) << cor_real[i].x
//<< setw(16) << cor_real[i].y
//<< setw(16) << cor_real[i].z
//<< " \"/>" << endl
<< " <mlwf_ref center=\"" << setprecision(10)
<< setw(16) << mlwfc[i].x + cor_real[i].x
<< setw(16) << mlwfc[i].y + cor_real[i].y
<< setw(16) << mlwfc[i].z + cor_real[i].z;
cout << " \" spread=\" "
<< sqrt ( quad[i].trace() );
cout << " \"/>" << endl;
cout << " <quad>"
<< setw(16) << quad[i][0]
<< setw(16) << quad[i][4]
<< setw(16) << quad[i][8]
<< setw(16) << quad[i][1]
<< setw(16) << quad[i][2]
<< setw(16) << quad[i][5]
<< " </quad>" << endl;
}
cout << " </mlwf_set>" << endl;
cout << *ef_.el_enth();
}
// If GS calculation only, print energy and atomset at end of iterations
......
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