diff --git a/org/qmckl_mo.org b/org/qmckl_mo.org index f6de762..79d031f 100644 --- a/org/qmckl_mo.org +++ b/org/qmckl_mo.org @@ -120,7 +120,7 @@ typedef struct qmckl_mo_basis_struct { this mechanism. ** Access functions - + #+begin_src c :comments org :tangle (eval h_private_func) :exports none char qmckl_get_mo_basis_type (const qmckl_context context); int64_t qmckl_get_mo_basis_mo_num (const qmckl_context context); @@ -277,7 +277,6 @@ qmckl_exit_code qmckl_set_mo_basis_coefficient(qmckl_context context, const dou qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero; mem_info.size = ctx->ao_basis.ao_num * ctx->mo_basis.mo_num * sizeof(double); double* new_array = (double*) qmckl_malloc(context, mem_info); - if (new_array == NULL) { return qmckl_failwith( context, QMCKL_ALLOCATION_FAILED, @@ -783,23 +782,44 @@ double mo_vgl[5][walk_num][elec_num][chbrclf_mo_num]; rc = qmckl_get_mo_basis_vgl(context, &(mo_vgl[0][0][0][0])); assert (rc == QMCKL_SUCCESS); -//// Overlap of MOs -//double ovl[mo_num][mo_num]; -//for (int i=0; i