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Adjust MSD functions#5000

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prckent merged 5 commits into
QMCPACK:developfrom
ye-luo:adjust-msd
May 18, 2024
Merged

Adjust MSD functions#5000
prckent merged 5 commits into
QMCPACK:developfrom
ye-luo:adjust-msd

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@ye-luo
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@ye-luo ye-luo commented May 16, 2024

Will rebase after #4991

Proposed changes

  1. renamed detRatios to calcIndividualDetRatios, added unit tests and simplified its implementation
  2. Cleaned up evaluateDerivativesMSD optional arguments handling.

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

  • Refactoring (no functional changes)
  • Testing changes (e.g. new unit/integration/performance tests)

Does this introduce a breaking change?

  • No

What systems has this change been tested on?

laptop

Checklist

  • Yes. This PR is up to date with current the current state of 'develop'

@ye-luo
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ye-luo commented May 17, 2024

Test this please

@@ -272,7 +268,7 @@ class MultiSlaterDetTableMethod : public WaveFunctionComponent, public Optimizab
* @param dlogpsi saved derivatives
* @param det_id provide this argument to affect determinant group id for virtual moves
*/
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Addressed.

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prckent commented May 18, 2024

Test this please

@prckent prckent enabled auto-merge May 18, 2024 12:54
@prckent prckent merged commit a42befc into QMCPACK:develop May 18, 2024
@ye-luo ye-luo deleted the adjust-msd branch June 29, 2024 17:22
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2 participants