Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

multi-step calculations for DFT #274

Open
bernstei opened this issue Dec 18, 2023 · 0 comments
Open

multi-step calculations for DFT #274

bernstei opened this issue Dec 18, 2023 · 0 comments

Comments

@bernstei
Copy link
Contributor

bernstei commented Dec 18, 2023

Sometimes it's useful to do multi step calculations, e.g. start the hybrid functional from a converged GGA wavefunction. It's not clear exactly how to best implement this. In one way you might think it should be done via the generic calculator, and pass multiple calculator constructors. However, for VASP for example the runs are most easily done in the same rundir, so the WAVECAR file doesn't have to be copied. It's a bit hard to imagine how to make this entirely general, but perhaps the way we handle FileIO calculators' temporary rundir is general enough that we could do something universal.

For now I plan to do something specific in wfl.calculators.vasp.Vasp (see #275), but it might be good to generalize it.

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

No branches or pull requests

1 participant