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Pade2 bug fix #3256

Merged
merged 11 commits into from
Jul 14, 2021
Merged

Pade2 bug fix #3256

merged 11 commits into from
Jul 14, 2021

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shivupa
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@shivupa shivupa commented Jun 24, 2021

Proposed changes

The manual describes a pade2 functor (at least for 1 body Jastrows). At some point along the way this functionality got dropped. This puts it back in and cleans some things up.
This builds upon #3243 so this doesn't need to be reviewed until that is sorted out.

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

  • Code style update (formatting, renaming)
  • Testing changes (e.g. new unit/integration/performance tests)

Does this introduce a breaking change?

  • No

What systems has this change been tested on?

Ryzen workstation

Checklist

  • 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
  • No. Documentation has been added (if appropriate)

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

@shivupa
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shivupa commented Jun 24, 2021

I see this breaks complex builds. I'll take another look

@shivupa shivupa marked this pull request as ready for review July 14, 2021 15:55
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@ye-luo ye-luo left a comment

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Minor change and documentation request

src/Numerics/OptimizableFunctorBase.h Show resolved Hide resolved
src/QMCWaveFunctions/Jastrow/PadeFunctors.h Show resolved Hide resolved
src/QMCWaveFunctions/Jastrow/PadeFunctors.h Outdated Show resolved Hide resolved
{
real_type br(B * r);
return (A + br) * r / (1.0 + br);
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surprising bug got fixed

@ye-luo ye-luo added the bug label Jul 14, 2021
@ye-luo ye-luo changed the title Pade Clean Pade2 bug fix Jul 14, 2021
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ye-luo commented Jul 14, 2021

Test this please

@ye-luo ye-luo enabled auto-merge July 14, 2021 19:00
@ye-luo ye-luo merged commit d4397f6 into QMCPACK:develop Jul 14, 2021
@shivupa shivupa deleted the padeclean branch July 14, 2021 22:46
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3 participants