add mw_ APIs to RotatedSPO #4701
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ye-luo
previously approved these changes
Aug 17, 2023
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Test this please |
ye-luo
reviewed
Aug 17, 2023
ye-luo
reviewed
Aug 17, 2023
src/QMCWaveFunctions/RotatedSPOs.h
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| /// Use global rotation or history list | ||
| bool use_global_rot_ = true; | ||
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| friend opt_variables_type& testing::getMyVarsFull(RotatedSPOs& rot); | ||
| friend std::vector<std::vector<RealType>>& testing::getHistoryParams(RotatedSPOs& rot); | ||
| }; | ||
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| static RefVectorWithLeader<SPOSet> extractPhiRefList(const RefVectorWithLeader<SPOSet>& spo_list); |
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ye-luo
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Aug 17, 2023
ye-luo
reviewed
Aug 17, 2023
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Test this please |
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This was referenced Aug 24, 2023
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Proposed changes
In the case where we go straight from an optimization into a VMC/DMC in the same run, or with WF evaluation during optimization we want to be able to utilize mw_ APIs and offload when using RotatedSPOs. Currently, since RotatedSPOs inherits from SPOSet and doesn't have any mw_ APIs defined, it will just fall back to the single walker APIs. This PR adds the resource management and mw_ APIs to RotatedSPOs, which simply call its underlying SPOSet's resource and mw_ APIs.
I made a unit test to check that these mw_ APIs have the correct behavior by introducing two "dummy" SPOSets, one that has mw_ APIs defined and one that doesn't. A RotatedSPO for the dummy SPO which doesn't have any mw_ specialization does RotatedSPOs::mw_XXX which calls underlying SPO::mw_XXX. Since it isn't defined, it defaults to loop over single walker APIs. But in the case where the underlying SPOSet does have mw_ defined, we want it to have the appropriate behavior. The dummy test SPOSets I created set different values in different APIs to ensure that the appropriate code paths are being followed for mw_evaluateValue. I assumed it would be sufficient to test only that one, but can add more if needed.
Also, if there is a better way to test this, let me know and I can make some changes.
What type(s) of changes does this code introduce?
Delete the items that do not apply
Does this introduce a breaking change?
What systems has this change been tested on?
macOS
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.