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.

Sign up for GitHub

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

Jump to bottom

CP2KSinglePoint: support Dipole #293

Open
PythonFZ opened this issue Apr 25, 2024 · 1 comment
Open

CP2KSinglePoint: support Dipole #293

PythonFZ opened this issue Apr 25, 2024 · 1 comment

Comments

@PythonFZ
Copy link
Member

The CP2KCalculator from ASE does not natively support dipole moments. This would be an important addition.
@PythonFZ
Copy link
Member Author

The cp2k --shell does not support reading dipoles in contrast to energies, forces and stress, therefore an implementation would have to go through a file.

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees
No one assigned
Labels
None yet
Projects
None yet
Milestone
No milestone
Development

No branches or pull requests
1 participant
@PythonFZ