[enhancement] more robust calculation of radial functions

electronic-structure / SIRIUS

Domain specific library for electronic structure calculations

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

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Closed toxa81 closed 5 months ago

toxa81 commented 5 months ago

Main change: try to generate APW radial functions. In case of failure use the previous values.

A few minor fixes in other parts of the code

toxa81 commented 5 months ago

cscs-ci run default