Ben Kincaid
Ben Kincaid
Hello, I'll add Ru to the list of ccECPs to develop for the next batch. I'm not sure I can give an exact timetable on how quick the turnaround will...
I wasn't aware of this problem. It seems to be a holdover from how we generate the various ccECP formats in opium. I imagine a simple find and replace is...
It shouldn't be too awful in theory. I just need to find where the modified code that Cody put into opium does the UPF generation and make sure that it...
My concern with the tool is that in my testing, using the same ECP on the same reference state led to pretty discrepant performance between opium and the tool(mainly looking...
The cutoff testing was done by isolating an atom in a large box and changing the cutoff until the energy difference was below a given threshold. This was all done...
For now, I may have a fix for the opium generation of UPFs. I will need to test it on other heavier elements to make sure it labels everything correctly....
I managed to get it fixed at the generation step in opium for both SO and AREP. I'll put together a pull request with the fixed upf files soon.
I was working on this the last couple days when I had some time. It’s mostly ready there are 6-7 upfs that don’t generate despite being run with identical input...
Hello, We currently are working on developing a ccECP for Sb. We only plan on making one with a 5 electron valence space at this time, but if there is...
I hadn't seen this comment myself, but I had been informed about it. We have worked to get everything ready and we have at least AREPs for pretty much all...