Fix 1RDM estimator data written to stat.h5 #4568
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Test this please |
prckent
approved these changes
Apr 26, 2023
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on the wiki of this project that contains help and requirements.
Proposed changes
As I was looking at generalizing the new 1rdm estimator to work with spinor wave functions, I noticed there is an indexing bug for the 1rdm, similar to what was described in #4533 and fixed by #4552.
To verify the bug, I used the files from @aannabe in the #1052 and modified them for the new batched drivers. The down component written to the hdf5 is not being indexed into correctly, so the down data written to stat.h5 ends up being exactly the same as the up data.
This PR sets the correct starting index for the down 1rdm in registerOperatorEstimator, and adds a test. The test has unique 1rdm data for the up and down components and checks that what is written to the hdf5 agrees with the actual unique data.
What type(s) of changes does this code introduce?
Does this introduce a breaking change?
What systems has this change been tested on?
M1 Mac
Checklist
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