This library provides a robust and flexible implementation for second-order trust region orbital optimization, with extensive customization options to suit various use cases. The following paper ...
Take advantage of the Chunk method in LINQ to split large data sets into a sequence of chunks for more efficient processing. Language-Integrated Query, or LINQ for short, brings a query execution ...
Note: Some of the code here is old and was written when I was learning C++. It might be possible that code is not safe or making wrong assumptions. Please use with caution. Pull requests are always ...
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