Closed JensWehner closed 3 years ago
Dear @JensWehner : unfortunately the Engine does not yet support generally-contracted shells, e.g. see https://github.com/evaleev/libint/blob/master/include/libint2/engine.impl.h#L175 . For SP shells it should be possible to actually generate optimized code, but again lack of time and low priority keeps pushing this into the future ...
Also: @JensWehner Shells are indeed completely general, so yes, a shell can be created with 1 P
contraction and 1 F
contraction, i.e. the PF
shell. But Engine cannot use such Shells yet.
Thanks that makes the implementation easier.
Hello,
I could not find any documentation on the issue and the intricacies of the source code are beyond me. I saw that
libint::Shell
supports contractions with different angular momenta. So it seems to supportSP
shells. Does it internally split those shells up into pureL
shells or is there a performance benefit of using combined shells in libint? If supporting combined shells is useful, does libint also allow forSD
orPF
shells, i.e with a non-contiguous range of L. Can I make aSPDF
shell?Thanks for the great library.