Closed loriab closed 4 years ago
Thanks for handling this, @loriab. My solution was inspired by this section of code in the Fortran interface - if you don't like the idea of dumping the max value in there, perhaps it could just be assigned to whatever the non-derivative integrals have instead?
In linking against libint2 built with derivatives, Psi4 folks have noticed errors like the below
We've been patching them up and proceeding (step (5) of https://github.com/psi4/psi4/pull/1721#issuecomment-537945417). This is an attempt at a more permanent solution. It does write the extra defines to
libint2_params.h
, but maybe it's doing untold harm somewhere else. And the fact that it's using the max ERI deriv level instead of the max of all integrals classes is admittedly bad.