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Fixed XML compatibility of expectation set/values #24

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Fixed XML compatibility of expectation set/values #24

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ca2c50c
Fixed XML compatibility of expecation set/values
WardLT Sep 21, 2017
7467f30
Merge branch 'master' of github.com:llnl/qball into fix_output
WardLT Dec 13, 2017
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8 changes: 4 additions & 4 deletions src/EhrenSampleStepper.C
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Original file line number Diff line number Diff line change
Expand Up @@ -623,7 +623,7 @@ void EhrenSampleStepper::step(int niter)
// AS: code taken from Wavefunction::diag(Wavefunction& dwf, bool eigvec)
if ( s_.ctrl.wf_diag == "EIGVAL" )
{
if ( oncoutpe ) cout << "<" << wf_dyn << " expectation set>" << endl;
if ( oncoutpe ) cout << "<" << wf_dyn << "_expectation_set>" << endl;

// AS: this is the new version, not copying code, but copying the wave function instead
Wavefunction* to_diag_wf1 = new Wavefunction(s_.wf);
Expand All @@ -640,7 +640,7 @@ void EhrenSampleStepper::step(int niter)
{
const int nst = (*to_diag_wf1).sd(ispin,ikp)->nst();
const double eVolt = 2.0 * 13.6058;
cout << " <" << wf_dyn << " expectation values spin=\"" << ispin
cout << " <" << wf_dyn << "_expectation_values spin=\"" << ispin
<< "\" kpoint=\"" << s_.wf.sd(ispin,ikp)->kpoint()
<< "\" n=\"" << nst << "\">" << endl;
cout << " ";
Expand All @@ -651,12 +651,12 @@ void EhrenSampleStepper::step(int niter)
if ( i%5 == 4 ) cout << endl;
}
if ( nst%5 != 0 ) cout << endl;
cout << " </" << wf_dyn << " expectation values>" << endl;
cout << " </" << wf_dyn << "_expectation_values>" << endl;
}
}
}

if ( oncoutpe ) cout << "</" << wf_dyn << " expectation set>" << endl;
if ( oncoutpe ) cout << "</" << wf_dyn << "_expectation_set>" << endl;
delete(to_diag_wf1);
}

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