Commit d582ecab by Francois Gygi

fixed printout of electric enthalpy

git-svn-id: http://qboxcode.org/svn/qb/branches/efield@1627 cba15fb0-1239-40c8-b417-11db7ca47a34
parent a77f12bb
......@@ -1050,9 +1050,6 @@ void BOSampleStepper::step(int niter)
}
}
if ( onpe0 && ef_.el_enth() )
cout << *ef_.el_enth();
// If GS calculation only, print energy and atomset at end of iterations
if ( gs_only )
{
......@@ -1067,6 +1064,8 @@ void BOSampleStepper::step(int niter)
if ( onpe0 )
{
cout << ef_;
if ( ef_.el_enth() )
cout << *ef_.el_enth();
cout << "<atomset>" << endl;
cout << atoms.cell();
for ( int is = 0; is < atoms.atom_list.size(); is++ )
......@@ -1126,6 +1125,9 @@ void BOSampleStepper::step(int niter)
if ( onpe0 )
{
cout << ef_;
if ( ef_.el_enth() )
cout << *ef_.el_enth();
}
}
......
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