Integral libraries information¶

Compiling eT with different integral libraries¶

Integral libaries are chosen using the setup.py script. The -int-lib or --integral-library argument is used to specify the default library. This defaults to libcint if left unspecified. Different libraries can be chosen for the one- and two-electron integrals respectively using the -oei-lib and -eri-lib arguments. Using libcint for oei and libint for the eri can be done as follows

./setup.py -int-lib libcint -eri-lib libint

This may be wanted for example when running a method that reqires some oei only available in libcint, but bottlenecked by the eri that might be faster in libint on some setups.

Detailed list of supported integrals¶

The following list contains which integrals are currently implemented in eT for different integral libraries.