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kylebystrom / pawpyseed

Parallel C/Python package for numerical analysis of PAW DFT wavefunctions
BSD 3-Clause "New" or "Revised" License
31 stars 11 forks source link

suggest unit test #22

Open yuan-gist opened 1 year ago

yuan-gist commented 1 year ago

Since VASP can provide WSWQ, the overlap matrix elements, could you consider adding unit tests to compare with VASP calculations?

I tried this, but cannot reproduce the VASP WSWQ.

kylebystrom commented 1 year ago

Sorry for the delayed reply. I have not used WSWQ before; does this refer to the overlap of the wavefunctions with the wavefunctions of another calculation at some perturbed configuration coordinate? Also, it would be helpful to have a better understanding of the problem. Do you have a minimal reproducing example of VASP and pawpyseed giving different values for what should be equivalent quantities? Also, how large is the error?

I will try my best to help but probably cannot make any significant contributions until March.