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Allow the use of "cell" and "corner" parameters in spindensity qdens analysis #4638

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merged 3 commits into from
Jun 23, 2023

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aannabe
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@aannabe aannabe commented Jun 21, 2023

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 in qdens and adds the documentation. This is currently handled for the *.xsf type file only, as I am unfamiliar with the chgcar format.

What type(s) of changes does this code introduce?

  • Bugfix
  • New feature
  • Documentation changes

Does this introduce a breaking change?

  • No

What systems has this change been tested on?

NERSC/Perlmutter: All Nexus tests are passing.

Checklist

  • Yes. This PR is up to date with the current state of 'develop'
  • Yes. Documentation has been added (if appropriate)

@aannabe aannabe added the nexus label Jun 21, 2023
@aannabe aannabe requested review from ye-luo and jtkrogel June 21, 2023 22:44
@aannabe
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aannabe commented Jun 22, 2023

Added an extra commit that handles cases where there is only a single spin channel in the *.stat.h5 file, such as in the H atom.

@ye-luo
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ye-luo commented Jun 23, 2023

Test this please

@ye-luo ye-luo enabled auto-merge June 23, 2023 18:03
@ye-luo ye-luo merged commit 6eff032 into QMCPACK:develop Jun 23, 2023
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@aannabe aannabe deleted the qdens_regions branch June 23, 2023 19:22
@prckent prckent mentioned this pull request Aug 18, 2023
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2 participants