-
Notifications
You must be signed in to change notification settings - Fork 117
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
Wrong output Matrices in tddft calculation #4117
Comments
Thanks for your report! We will fix it soon. |
Sorry, I was wrong about the version. There are two different problems: |
So can you fix the part related to |
Ok, I'll handle the problem of HR. The SR matrix is correct, you may just check the part of Sk. @AsTonyshment |
Describe the bug
The output Matrices, H(R),S(R),S(k),are totally wrong if 'esolver_type=tddft'. It's a problem occurs only in versions later than 3.5.0. Since tddft didn't changed from 3.4.4 to 3.5.0, I guess the reason is that the output function has changed, yet tddft didn't change correspondly. Please fix this.
Expected behavior
No response
To Reproduce
No response
Environment
No response
Additional Context
No response
Task list for Issue attackers (only for developers)
The text was updated successfully, but these errors were encountered: