diff --git a/org/qmckl_mo.org b/org/qmckl_mo.org index 31d2885..026f52c 100644 --- a/org/qmckl_mo.org +++ b/org/qmckl_mo.org @@ -805,6 +805,8 @@ qmckl_compute_mo_basis_mo_vgl_hpc (const qmckl_context context, const double* restrict ao_vgl, double* restrict const mo_vgl ) { + assert (context != QMCKL_NULL_CONTEXT); + #ifdef HAVE_OPENMP #pragma omp parallel for #endif @@ -837,7 +839,6 @@ qmckl_compute_mo_basis_mo_vgl_hpc (const qmckl_context context, double av4[ao_num]; double av5[ao_num]; for (int64_t k=0 ; k