[refactor] Beta projectors

electronic-structure / SIRIUS

Domain specific library for electronic structure calculations

BSD 3-Clause "New" or "Revised" License

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Closed toxa81 closed 10 months ago

toxa81 commented 10 months ago

optimisations to create and re-use beta projectors
- pw coefficients of beta-projectors for atom types are always stored on the device
- device storage for all coefficients for all atoms is controlled by a switch
- beta_chunk descriptor is not copied; instead a pointer is used
TODO @simonpintarelli for some reason .def("make_generator", .. in the Python module started to complain. I commented it out, but it has to be restored. Can you please have a look?

toxa81 commented 10 months ago

cscs-ci run default

toxa81 commented 10 months ago

cscs-ci run default

electronic-structure commented 10 months ago

format is not applied yet because of these last minute PRs.