Jonathon Misiewicz comments

Results 217 comments of


                                            Jonathon Misiewicz

Remove unused and pointer-argumented overloads of Matrix::diagonalize

I vote deprecate, _just in case_ we change our mind on this decision.

Rehabilitate or remove PSIO multivolume striping functionality

The "correct" solution is probably to replace PSIO with hdf5. I'd like to talk about that at PsiCon.

Rehabilitate or remove PSIO multivolume striping functionality

Further discussion of replacing `libpsio` should be moved to a new issue. As for your specific proposal: I'm not familiar with Q5Cost, and a quick Google search gives me a...

mbis failure for iodine containing molecules with DZVP basis

MBIS is Georgia Tech's department, so obligatory @loriab ping - I'm not sure who has taken over MBIS now that Jeff has left. Is there a legitimate reason for us...

Remove unused diagonalizers and linear solvers from dfoccwave::Tensor2d and dfoccwave::Array2d

@loriab, I'm not comfortable merging this in while the `dfocc` cleanup is ongoing. Your thoughts?

Remove unused diagonalizers and linear solvers from dfoccwave::Tensor2d and dfoccwave::Array2d

Please focus on other shards. I recommend discussing again once #2669, #2670, and the next PR in that series (not currently pushed, will be about merging in non-FNO methods contributed...

Density Screening Refactor Part 2: Implementation of shell_significant()

FTR, David and I have agreed to pause this PR until after #2682 and #2665 come in.

PSIO_WT_TOCLEN

``` rows_per_bucket = -1622894080 nbuckets = -18256 rows_left = -1312595486 ``` This immediately makes me suspect a type overflow error. Thanks for everything thus far.

Optking

Just pointing out that this PR doesn't remove C-side optking code yet. Is that coming?

Optking

Please ping me for review once Lori approves. She knows this part of the code better than I do.