Commit 4ed6aa36 by Francois Gygi

output cell info

git-svn-id: http://qboxcode.org/svn/qb/trunk@1191 cba15fb0-1239-40c8-b417-11db7ca47a34
parent a63464bb
......@@ -451,12 +451,28 @@ void BOSampleStepper::step(int niter)
}
}
cout << "</atomset>" << endl;
cout << setprecision(6);
cout << "<unit_cell_a_norm> " << atoms.cell().a_norm(0)
<< " </unit_cell_a_norm>" << endl;
cout << "<unit_cell_b_norm> " << atoms.cell().a_norm(1)
<< " </unit_cell_b_norm>" << endl;
cout << "<unit_cell_c_norm> " << atoms.cell().a_norm(2)
<< " </unit_cell_c_norm>" << endl;
cout << setprecision(3) << "<unit_cell_alpha> "
<< atoms.cell().alpha() << " </unit_cell_alpha>" << endl;
cout << setprecision(3) << "<unit_cell_beta> "
<< atoms.cell().beta() << " </unit_cell_beta>" << endl;
cout << setprecision(3) << "<unit_cell_gamma> "
<< atoms.cell().gamma() << " </unit_cell_gamma>" << endl;
cout << setprecision(3) << "<unit_cell_volume> "
<< atoms.cell().volume() << " </unit_cell_volume>" << endl;
// include the kinetic energy of the stepper
// e.g. to include thermostat contributions
double ekin_stepper;
if ( ionic_stepper != 0 )
ekin_stepper = ionic_stepper->ekin_stepper();
cout << setprecision(8);
cout << " <econst> " << energy+ekin_ion+ekin_stepper << " </econst>\n";
cout << " <ekin_ion> " << ekin_ion << " </ekin_ion>\n";
cout << " <temp_ion> " << temp_ion << " </temp_ion>\n";
......@@ -1018,6 +1034,21 @@ void BOSampleStepper::step(int niter)
}
}
cout << "</atomset>" << endl;
cout << setprecision(6);
cout << "<unit_cell_a_norm> " << atoms.cell().a_norm(0)
<< " </unit_cell_a_norm>" << endl;
cout << "<unit_cell_b_norm> " << atoms.cell().a_norm(1)
<< " </unit_cell_b_norm>" << endl;
cout << "<unit_cell_c_norm> " << atoms.cell().a_norm(2)
<< " </unit_cell_c_norm>" << endl;
cout << setprecision(3) << "<unit_cell_alpha> "
<< atoms.cell().alpha() << " </unit_cell_alpha>" << endl;
cout << setprecision(3) << "<unit_cell_beta> "
<< atoms.cell().beta() << " </unit_cell_beta>" << endl;
cout << setprecision(3) << "<unit_cell_gamma> "
<< atoms.cell().gamma() << " </unit_cell_gamma>" << endl;
cout << setprecision(3) << "<unit_cell_volume> "
<< atoms.cell().volume() << " </unit_cell_volume>" << endl;
if ( compute_stress )
{
compute_sigma();
......
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