What is Shell.contr used for?
FreemanTheMaverick opened this issue · 1 comments
FreemanTheMaverick commented
Hello. I have used libint2 for some years, but one question is always confusing me.
It seems to me that each shell has only one Contraction. Then why is there a std::vector<Contraction> in each shell. And further, why is Contraction designed in the first place? If there had been no Contraction, to find the angular momentum I would have just called someshell.l , which is more convenient and direct, instead of someshell.contr[0].l.
evaleev commented
support for generally contracted shell may be included in the future ... though not sure if that's a good idea