electronic-structure / SIRIUS

Domain specific library for electronic structure calculations
BSD 3-Clause "New" or "Revised" License
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[enhancement] Simplify Simulation_context class. #852

Closed toxa81 closed 1 year ago

toxa81 commented 1 year ago

Collect all radial integrals and all callback functions in standalone data-structures. Rationale: they are internal objects that do not need to be properly "interfaced". This simplifies the amount of methods and members of Simulation_context class.