Jonathon Misiewicz
Jonathon Misiewicz
Requesting review from Zach to make sure the default handling is sensible, given #2689.
> I agree with your points. However, making that change would require a refactor of `DirectJK` (which zero out the J/K matrices at the beginning of every iteration) as well,...
I can accept that. Good with you, @zachglick?
- [ ] Purge `init_array` from `libsapt_solver`. This calls a function to create a raw pointer, which later needs to be `free`d. In 2022, it's much better to use `std::vector`....
- [ ] `ccenergy/rotate.cc` is the only file in all of `ccenergy` that bothers with QT -> Pitzer conversions. Refactor that file using modern libmints tech (`Dimension`, `Slice`, `Matrix`) and...
- [ ] Rename the `DFTGrid` class to `IntegrationGrid`. As written, it's confusing that non-DFT classes use it.
- [ ] Make `IntVector` use a `Dimension` internally - [ ] Make `IntVector` accept `Dimension`, no raw pointers - [ ] Get rid of `IntVector`'s init methods
`detci/ciwave.cc` probably should use Dimension objects in place of arrays of int. `get_block` and `set_block` may also remove a few functions.
Ping me for review after merge conflict resolve.
@CDSherrill ?