Jaron T. Krogel

Code is functional now. Ready for review steps toward merging.

A discussion on testing is warranted. Unlike other estimators, this one can be tested for correctness with a statistical test based on any system since the mean of the estimator...

For interest, here is a VMC test of the estimator performed on the LiH MSD system already packaged in `qmcpack/tests`:  Inputted coefficients are shown in blue. In this case,...

I will add in-code documentation. Documentation in the manual will be provided once the first paper is submitted.

Closing in favor of fresh PR

I don't understand the need for changing the notation around "flux" (``). It is a statistical estimator (``). It should be ported (or not) to the batched code under the...

This estimator definitely worked at the end of 2022. I started looking into what was going on once Gani flagged the issue (#5224), but didn't dig very far. The tests...

I will note a number of changes to how HDF was handled in the code were made during this time period (see https://github.com/QMCPACK/qmcpack/commits/develop/src/QMCHamiltonians/EnergyDensityEstimator.cpp), including some that affected TraceManager (see https://github.com/QMCPACK/qmcpack/pull/4995).

Very few changes were made to TraceManager itself (see https://github.com/QMCPACK/qmcpack/commits/develop/src/Estimators/TraceManager.h and https://github.com/QMCPACK/qmcpack/commits/develop/src/Estimators/TraceManager.cpp )

I believe this is the last confirmation noted that the energy density estimator was working on CDash: https://github.com/QMCPACK/qmcpack/pull/3294 It surely worked long after this, but passing tests were observed at...