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Nexus: Add h-channel to list of possible local channels in pseudopotential. #2915

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merged 2 commits into from
Feb 15, 2021

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mcbennet
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Proposed changes

When writing pseudopotential to QMCPACK form, there is an issue if the local channel is h -- namely, the l-value of the local channel (l_local) is set to -1 in this case. This PR resolves this.

Note: The channels are now coded up to 'i'. Furthermore, I think the CASINO code also has the same issue. If so, I can fix this as well along with this PR.

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

  • Bugfix

Does this introduce a breaking change?

  • No

What systems has this change been tested on?

Laptop

Checklist

Update the following with a yes where the items apply. If you're unsure about any of them, don't hesitate to ask. This is
simply a reminder of what we are going to look for before merging your code.

  • Yes. This PR is up to date with current the current state of 'develop'
  • N/A. Code added or changed in the PR has been clang-formatted
  • Yes. This PR adds tests to cover any new code, or to catch a bug that is being fixed
  • N/A. Documentation has been added (if appropriate)

@qmc-robot
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Can one of the admins verify this patch?

@mcbennet mcbennet changed the title Add h-channel to list of potential local channels in potential. Add h-channel to list of possible local channels in potential. Feb 15, 2021
@mcbennet mcbennet changed the title Add h-channel to list of possible local channels in potential. Add h-channel to list of possible local channels in pseudopotential. Feb 15, 2021
@mcbennet mcbennet changed the title Add h-channel to list of possible local channels in pseudopotential. Nexus: Add h-channel to list of possible local channels in pseudopotential. Feb 15, 2021
@prckent
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prckent commented Feb 15, 2021

OK to test

@ye-luo ye-luo merged commit e8d21f1 into QMCPACK:develop Feb 15, 2021
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4 participants