Enable complex coefficients for SelfHealingOverlap estimator #5291
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Review comments addressed. |
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134617d |
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Test this please |
| { | ||
| RefVector<SlaterDet> refs; | ||
| for (auto& component : Z) | ||
| if (auto* comp_ptr = dynamic_cast<SlaterDet*>(component.get()); comp_ptr) |
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findSD is seems too brief, this is now part of the public API and it would be nice if it was recognizable as what it is from that. Imagine I want to search the codebase for SlaterDet definitions
auto my_det = twf.findSD()
SD is not a character combination of much specificity.
This smells a bit, dynamic_casts aren't zero cost
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Don't worry about that. I'd like to addressed it separately.
findSD/findMSD are too specific. I'd like to change them as mentioned #5291 (comment)
| auto nmsd = msd_refvec.size(); | ||
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| size_t nparams; | ||
| if (nmsd == 1 and nsd == 0) |
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Per Coding specification &&, || etc. only
https://qmcpack.readthedocs.io/en/develop/developing.html#alternative-operator-representations
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For the tests to matter, tests need to exist. As far as I can tell the CI is only checking this compiles. |
Proposed changes
Small update to handle complex wavefunctions in SelfHealingOverlap estimator. Resolves #5229 (fixes the "plaid scarf" pattern seen in the coefficients for complex runs).
Includes light scaffolding to later include rotated Slater determinants as well (commented out).
What type(s) of changes does this code introduce?
Does this introduce a breaking change?
What systems has this change been tested on?
Laptop. Inti at ORNL
Checklist