evaleev / libint

Libint: high-performance library for computing Gaussian integrals in quantum mechanics
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Question regarding libint static init / cleanup #182

Closed pseewald closed 2 years ago

pseewald commented 4 years ago

Is it allowed to call libint2_static_init & libint2_static_cleanup more than once in a nested way? In our code (CP2K) we initialize libint by different methods that rely on libint (thus libint may be initialized more than once). According to the libint manual init/cleanup should be called once per program, so should we initialize libint always at the beginning of CP2K?

evaleev commented 2 years ago

@pseewald as of now it is fine to call this pair multiple times ... in the future it may change (hence the request to call them once) but it is unlikely to.