mw_ APIs for SOECPotential and SOECPComponent #4504
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ye-luo
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Mar 9, 2023
src/QMCHamiltonians/SOECPotential.h
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| ///neighborlist of ions | ||
| NeighborLists IonNeighborElecs; | ||
| NeighborLists IonNeighborElecs_; |
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Please put all the variable names in lower case. IonNeighborElecs_-> ion_neighbor_elecs_ to be compliant with up-to-date naming convention.
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Test this please |
ye-luo
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Mar 10, 2023
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Please review the developer documentation
on the wiki of this project that contains help and requirements.
Proposed changes
This PR add mw_ APIs for the SOECPotential and components, so now running in the batched code doesn't have to fall back to the single walker APIs. While designing the unit test, I also did a bit of refactoring in the potential and component classes. Also, a new standalone unit test was added similar to test_NonLocalECPotential.
part of #3712, finishes the last bullet point
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?
my M1 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.