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Fix two body Jastrow optimizstion with inactive variables #3052

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merged 2 commits into from
Mar 27, 2021

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markdewing
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Remove inactive variables from myVars in order to construct correct mappings from sub-component variables to component variables, and from component variables to global variables (active).

Fixes #2814. I believe this change also renders the change in #3040 moot.

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

Delete the items that do not apply

  • Bugfix

Does this introduce a breaking change?

  • No

What systems has this change been tested on?

Desktop

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'
  • Yes. 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)

Remove inactive variables from myVars in order to construct correct
mappings from sub-component variables to component variables, and
from component variables to global variables (active).
In the unit test, the first variable needs space accounted for even it
doesn't particpate in the test.
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@prckent prckent left a comment

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Seems reasonable to me.

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prckent commented Mar 26, 2021

OK to test

@prckent prckent merged commit 1705525 into QMCPACK:develop Mar 27, 2021
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Freezing two-body Jastrow parameters does not work
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