Add LCAO mw_evaluateValue and mw_evaluateDetRatios #4611
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GEMM impl for LCAOrbitalSet::mw_evaluateValue loop over walkers impl for SPOSet::mw_evaluateValue and SoaLocalizedBasisSet::mw_evaluateV modified existing unit test to check output of LCAOrbitalSet::mw_evaluateValue (also calls SoaLocalizedBasisSet::mw_evaluateV)
| int iat, | ||
| const RefVector<ValueVector>& psi_v_list) const | ||
| { | ||
| OffloadMWVArray phi_v; |
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Please move this to shared resource.
| OffloadMWVArray& psi_v) const | ||
| { | ||
| const size_t nw = spo_list.size(); | ||
| OffloadMWVArray phi_v; |
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Please move this to shared resource.
| const std::vector<const ValueType*>& invRow_ptr_list, | ||
| std::vector<std::vector<ValueType>>& ratios_list) const | ||
| { | ||
| size_t nw = spo_list.size(); |
| spo_list[iw].evaluateValue(vp_list[iw], iat, psi_list[iw]); | ||
| ratios_list[iw][iat] = simd::dot(psi_list[iw].get().data(), invRow_ptr_list[iw], psi_list[iw].get().size()); | ||
| } | ||
| } |
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The double loop works for now but eventually it needs to be modified to be offload friendly.
| OffloadMWVArray& v) | ||
| { | ||
| for (size_t iw = 0; iw < P_list.size(); iw++) | ||
| evaluateV(P_list[iw], iat, v.data_at(iw,0)); |
| size_t nw = psi_list.size(); | ||
| SPOSet::ValueVector psi_v_1(n_mo); | ||
| SPOSet::ValueVector psi_v_2(n_mo); | ||
| RefVector<SPOSet::ValueVector> psi_v_list = {psi_v_1, psi_v_2}; |
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RefVector<SPOSet::ValueVector> psi_v_list{psi_v_1, psi_v_2};
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Echoing Ye's comment, we have learned that greater numbers of smaller PRs work best. Once the code presently here is satisfactory, I suggest we merge it and subsequent functionality can come in one or two functions at a time. An additional advantage of this is that the code will be running in the nightlies. |
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@ye-luo I finally had a chance to get back to this, thanks for the feedback. |
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Test this please |
ye-luo
changed the title
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Test this please |
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Side question: Is the Identity specialization worth it? Is there a common case where it would be used? |
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Thanks Kevin |
Proposed changes
Implement LCAO::mw_evaluateValue using gemm.
Implement LCAO::mw_evaluateDetRatios
Address partly #4615
What type(s) of changes does this code introduce?
Does this introduce a breaking change?
What systems has this change been tested on?
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.