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Real-space cutoffs #9
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Let's provide all cutoff values in the constructor rather than having to construct an incomplete object and adding the attributes with setters.
Also, no C-style casting in C++.
I don't understand that part. The constructor writes the default values to all members here. The setters are just for changing it (required within a test).
So just multiplying by 1.0? |
Why not have the tests recreate the object with the correct values in the constructor then? Or directly setting the value of the members as they are public.
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Oh. I forgot about the members being public... |
Can I merge this? |
Real-space cutoffs for the coordination number and the dispersion energy are implemented to (finally) achieve full consistency with the total dispersion energy of the Fortran implementation.