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Merge pull request QMCPACK#4552 from camelto2/spin_density_est_bug
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add correct indexing for SpinDensityNew output
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ye-luo committed Apr 12, 2023
2 parents 20877c4 + ac22fb4 commit 9fe29de
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion src/Estimators/SpinDensityNew.cpp
Original file line number Diff line number Diff line change
Expand Up @@ -227,7 +227,7 @@ void SpinDensityNew::registerOperatorEstimator(hdf_archive& file)
{
h5desc_.emplace_back(hdf_name / species_.speciesName[s]);
auto& oh = h5desc_.back();
oh.set_dimensions(ng, 0);
oh.set_dimensions(ng, s * derived_parameters_.npoints);
}
}

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