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assert(psi_norm>0) error with ks_solver dav #4068
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@haozhihan could you have a look? |
#3643 FYI |
So, you do not think it is a bug for old dav method? |
I think, this should be a numerical problem for Schmidt orthogonalization, not a bug for old Currently, Schmidt orthogonalization is used in both the |
More examples that suffer this error. |
@mohanchen and @dyzheng, |
I think it is not a bug, often caused by accuracy loss for Schmidt orthogonalization method. |
@pxlxingliang Can you provide related input files instead of just log and OUTPUT? |
Please check the attached file of V inputs |
Describe the bug
I have some cases suffer below error:
V.zip
Cu.zip
Expected behavior
No response
To Reproduce
No response
Environment
No response
Additional Context
No response
Task list for Issue attackers (only for developers)
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