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Add Pathak-Wagner Regularizer to ACForce #4477

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merged 19 commits into from
Feb 23, 2023
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rcclay
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@rcclay rcclay commented Feb 22, 2023

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

Proposed changes

This adds the Pathak-Wagner regularizer to all ACForce components, thus allowing the user to mitigate the formal infinite variance problems of this estimator. Access to this feature is done by specifying epsilon=[Real > 0] in the ACForce XML section.

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

Delete the items that do not apply

  • New feature
  • Testing changes (e.g. new unit/integration/performance tests)
  • Documentation changes

Does this introduce a breaking change?

  • No

What systems has this change been tested on?

Intel Xeon, RHEL7, Real and Complex builds.

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
  • Yes. Documentation has been added (if appropriate)

@rcclay rcclay changed the title Pw regularizer Add Pathak-Wagner Regularizer to ACForce Feb 22, 2023
@rcclay rcclay requested a review from ye-luo February 22, 2023 21:35
src/QMCHamiltonians/ACForce.cpp Outdated Show resolved Hide resolved
src/QMCHamiltonians/ACForce.h Outdated Show resolved Hide resolved
@ye-luo
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ye-luo commented Feb 22, 2023

Test this please

regvalue = 1.0;
else
{
//There's a discrepancy between AIP Advances 10, 085213 (2020) and arXiv:2002.01434 for polynomial.
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Interesting

@ye-luo ye-luo merged commit e1ef196 into QMCPACK:develop Feb 23, 2023
@rcclay rcclay deleted the pw_regularizer branch February 23, 2023 20:46
@prckent prckent mentioned this pull request Aug 18, 2023
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3 participants