Issue with sirius_set_atom_type_hubbard() API function

[toxa81]

That's the call from QE:

                    CALL sirius_set_atom_type_hubbard(sctx, &
                            & TRIM(atom_type(iat)%label), &
                            & l=l_pair(1), n=n_pair(1), occ=hubbard_occ(iat, 1), &
                            & U=atom_type_U(iat) / 2.0, J=0.D0, &
                            & alpha=0.D0, beta=0.D0, J0=0.D0)

that's the API function

2228 void
2229 sirius_set_atom_type_hubbard(void* const* handler__, char const* label__, int const* l__, int const* n__,
2230                              double const* occ__, double const* U__, double const* J__, double const* alpha__,
2231                              double const* beta__, double const* J0__, int* error_code__)
2232 {

double const* J__ is under question. It is passed as a value, but used as an array later: J__[1], and J__ itselt

                    type.add_hubbard_orbital(*n__, *l__, *occ__, *U__, J__[1], J__, *alpha__, *beta__, *J0__,
                                             std::vector<double>(), true);

Finally, type.add_hubbard_orbital() function must not receve raw pointers (like J__ itself), but std::vector or strd::array object.

Proposal: pass J and hubbard_coefficients separately (or don't pass hubbard_coefficients at all).

[toxa81]

That's the branch where I tested checkum of U matrix #1048, fix should go there

[mtaillefumier]

I added a commit fixing this issue yesterday.