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kylebystrom / pawpyseed

Parallel C/Python package for numerical analysis of PAW DFT wavefunctions
BSD 3-Clause "New" or "Revised" License
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Handling of symmetry #5

Closed utf closed 4 years ago

utf commented 4 years ago

I have a question about how symmetry is handled in pawpyseed.

Given the wave function coefficients for a irreducible wedge of the Brillouin zone, do you reconstruct the full Brillouin zone when you calculate the overlap integral?

I'm asking in relation to #4, as for my application, I'd ideally like to get the overlap between symmetry equivalent points that may not be explicitly included in my calculation.

Do you think this is feasible?

utf commented 4 years ago

I see there is an option to get the desymmetrized wave function

https://github.com/kylebystrom/pawpyseed/blob/09a3e687b8e581e1c9d3b2a5c224ae7158069a31/pawpyseed/core/wavefunction.py#L221

So maybe this is not a concern.