Jonathon Misiewicz
Jonathon Misiewicz
Great. As a proof-of-concept, I'll see if I can migrate our `dfmp2` code over `trexio`. I have other priorities, but I'm _hoping_ I can get this by month's end.
The month proved busier than expected. As I'm thinking this over, one of our current I/O system's capabilities is _letting the user choose the name of the file to read/write_....
Psi and TREXIO use the word "file" differently, so let me reword. Right now, a user can do the equivalent of saying to save a matrix as a variable in...
Great. I'll continue on the `dfmp2` proof-of-concept, probably over the weekend.
No, I'm not familiar with it. I'll give it a look, thanks! I want to improve our TDDFT capabilities a bit before getting back into the I/O problem.
Closing due to lack of response from original submitter.
What happens if you use a tighter integration grid?
Great. Let me explain the issue here. DFT does a numerical integration. If you want to compute a gradient, then _in principle_, you should include derivatives of the integration grid...
Ah yes, you can't have an electron kinetic energy if you don't have electrons...
No, this isn't only printing. This is a Psi variable that can't be defined due to the exceptional circumstance of having zero electrons. I defer to @loriab for deciding what...