Bug in `qmckl_get_ao_basis_nucleus_index` function
q-posev opened this issue · comments
The function was not updated after transition to the new TREXIO basis set format and so it currently returns nucleus_index array of size nucleus_num instead of ao_basis_shell_num.
I can fix that one but now the tests have to be updated too.
@scemama is it expected behavior? I noticed that some data from the TREXIO file is manually transformed (e.g. nucleus_index) into the old format in the trexio_read function.
The aforementioned issue also holds for the ao_basis_shell_prim_index array