LDA Functional
Open
Nobody has claimed this yet.
- Dominant language
- C++
- Stars
- 1
- Forks
- 2
- Avg merge
- 2d 8h
- Merged PRs (30d)
- 6
Description
Input should be the AO density matrix and the AOs on the grid. The output is a rank 3 tensor that is "number of grid points" by "number of AOs" by "number of AOs".
I would just code up "X alpha" or the Slater functional (see if either is in GauXC so you can compute the correct answer).
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 source files or tests are named. Start by checking how existing functionals represent AO density matrices and grid values, then compare GauXC's X-alpha or Slater functional for the reference calculation. Done means accepting the AO density matrix and AOs on the grid and producing the specified grid-point-by-AO-by-AO rank-3 tensor.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- cpp
- Domain
- backend
- Issue type
- Feature
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 35/100