diff --git a/org/qmckl_mo.org b/org/qmckl_mo.org index 66c7b33..b923f24 100644 --- a/org/qmckl_mo.org +++ b/org/qmckl_mo.org @@ -768,17 +768,17 @@ assert (rc == QMCKL_SUCCESS); rc = qmckl_set_mo_basis_type(context, typ); assert (rc == QMCKL_SUCCESS); -const int64_t mo_num = chbrclf_ao_num; +const int64_t mo_num = chbrclf_mo_num; rc = qmckl_set_mo_basis_mo_num(context, mo_num); assert (rc == QMCKL_SUCCESS); -double mo_coefficient[chbrclf_ao_num][mo_num]; -const int64_t min_num = (((chbrclf_ao_num) < (mo_num)) ? (chbrclf_ao_num) : (mo_num)); -for (int i=0; i