Allow the use of "cell" and "corner" parameters in spindensity qdens analysis #4638
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Proposed changes
The
spindensity
estimator can define arbitrary regions in space for density to be sampled. So far,qdens
ignored these parameters if they were present in the qmcpack input, resulting in an incorrect*.xsf
density output. This PR implements this missing feature inqdens
and adds the documentation. This is currently handled for the*.xsf
type file only, as I am unfamiliar with thechgcar
format.What type(s) of changes does this code introduce?
Does this introduce a breaking change?
What systems has this change been tested on?
NERSC/Perlmutter: All Nexus tests are passing.
Checklist