In finding matrix elements, we now check for r2 < rcut2 - RD_ERR in all routines (before we sometimes used a locally defined tolerance, and in some places we had + instead of -)
I think that this was the source of the error (my guess is that the change in set_bucket_module.f90 was the key one when compared to matrix_elements_module.f90 but I'm not sure).
In finding matrix elements, we now check for r2 < rcut2 - RD_ERR in all routines (before we sometimes used a locally defined tolerance, and in some places we had + instead of -)
I think that this was the source of the error (my guess is that the change in
set_bucket_module.f90was the key one when compared tomatrix_elements_module.f90but I'm not sure).