Paul R. C. Kent
Paul R. C. Kent
>For spherical representation of spherical harmonics in LCAO code, VGHGH is not implemented. Was code generation ever tried for this? e.g. Some sympy + simple templating to generate the C++...
It is not clear from the above discussion what actually changed here. Why was the force scaling properties paper possible to run before?
Thanks for clarifying.
This is a good point and would be a nice to have quality of life upgrade. Any thoughts on where to implement it? Due to the flexibility in the input...
I call it a bug since nearly all of the time this is not going to be the desired behavior.
Hi Jeongnim, thanks for the report. Can you please provide a bit more info so that we can gauge the importance? - 6% slowdown on Intel SPR relative to what?...
Drive-by comment: I think there are only two requirements to satisfy here (i) scheme is performant [e.g. minimal comms] (ii) walkers IDs are unique. If it helps -- and I...
Non-drive by comment, now that I have thought about this a bit more: since walkers are created at the mpi rank (vs crowd) level, we can count modulo num_ranks and...
I think we need to discuss the envisioned use cases for this. What myself, Jaron, and others are after is indeed "making the walker ID never change after creation", so...
Maybe some crossed language here: once created, walkers have fixed ID independent of timestep. So if a run aborts due to population explosion (most common case), we just follow the...