NWChemEx / NWChemEx/PluginPlay

Allow Overloads of Run_

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Dominant language
C++
Stars
13
Forks
1
Avg merge
43m
Merged PRs (30d)
4

Description

In DLPNO MP2 there's a ton of orbital spaces floating around. Often I need a quantity in a different space than the input. It'd be great if I could do something like:

auto run_(/*normal canonical occupied/*){
auto lmos = /*localize input orbitals*/;
return run_(lmos);
}

auto run_(/*localized orbitals*/){
auto pair_specific_lmos = /*screen lmos*/
return run_(pair_specific_lmos);
}

auto run_(/*pair-specific localized orbitals*/){
/*compute and return quantity*/
}

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First steps

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Research direction

The issue names no files or tests; start by locating the existing run_ entry point and the types representing the orbital spaces used by DLPNO MP2. Confirm the intended overload sequence and define coverage showing that each orbital-space stage can be passed through to the final quantity.

Written by the indexing model from the issue text.

Assessment

Tech stack
cpp
Domain
hpc
Issue type
Feature
Difficulty
5/5
Estimated time
Over a week
Activity status
Stale
Clarity
Needs clarification
Newbie friendliness
30/100

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