XC Matrix and XC energy
Open
Nobody has claimed this yet.
- Dominant language
- C++
- Stars
- 1
- Forks
- 2
- Avg merge
- 2d 8h
- Merged PRs (30d)
- 6
Description
Finally, we define a function that takes in the AO density matrix, the AOs on a grid, and the grid weights. The return is the XC Matrix and the XC energy.
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
No file, test, or entry point is named. Start by inspecting the repository's C++ entry points to find where AO density matrices, grid AOs, and grid weights are handled; done means a function accepts those inputs and returns the XC matrix and XC energy.
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
- Mostly clear
- Newbie friendliness
- 35/100