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Update regularization scheme in SR method and add docs#5157

Merged
ye-luo merged 3 commits into
QMCPACK:developfrom
camelto2:update_regularization
Sep 5, 2024
Merged

Update regularization scheme in SR method and add docs#5157
ye-luo merged 3 commits into
QMCPACK:developfrom
camelto2:update_regularization

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@camelto2 camelto2 commented Sep 5, 2024

Please review the developer documentation
on the wiki of this project that contains help and requirements.

Proposed changes

update to SR method. In my previous PR, I accidentally left out applying the regularization to the overlap matrix. This is added back in. Also added control of the CG algorithm via the input file. Some documentation is also added.

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

Delete the items that do not apply

  • New feature
  • Documentation or build script changes

Does this introduce a breaking change?

  • No

What systems has this change been tested on?

mac

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
  • No. This PR adds tests to cover any new code, or to catch a bug that is being fixed
  • Yes. Documentation has been added (if appropriate)

@ye-luo
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ye-luo commented Sep 5, 2024

Test this please

@ye-luo ye-luo enabled auto-merge September 5, 2024 22:33
@ye-luo ye-luo merged commit 0cd16e6 into QMCPACK:develop Sep 5, 2024
@camelto2 camelto2 deleted the update_regularization branch September 6, 2024 17:54
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2 participants