NWChemEx / NWChemEx/PluginPlay
Allow Overloads of Run_
Open
Nobody has claimed this yet.
- 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*/
}
Contributor guide
First steps
- Read the whole issue, then the project's contributing guide.
- Comment on the issue to say you are picking it up — it saves two people doing the same work.
- Fork the repository and make your change on a branch.
- Open a pull request that references the issue number.
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