diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index d82fec9..f33714d 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -203,9 +203,29 @@ qmckl_exit_code qmckl_init_jastrow(qmckl_context context) { #+end_src - #+begin_src c :comments org :tangle (eval h_func) -bool qmckl_jastrow_provided (const qmckl_context context); - #+end_src + +** Access functions + + #+begin_src c :comments org :tangle (eval h_private_func) :exports none +int64_t qmckl_get_jastrow_aord_num (qmckl_context context); +int64_t qmckl_get_jastrow_bord_num (qmckl_context context); +int64_t qmckl_get_jastrow_cord_num (qmckl_context context); +int64_t qmckl_get_jastrow_type_nuc_num (qmckl_context context); +double* qmckl_get_jastrow_aord_vector (qmckl_context context); +double* qmckl_get_jastrow_bord_vector (qmckl_context context); +double* qmckl_get_jastrow_cord_vector (qmckl_context context); + #+end_src + + Along with these core functions, calculation of the jastrow factor + requires the following additional information to be set: + + + When all the data for the AOs have been provided, the following + function returns ~true~. + + #+begin_src c :comments org :tangle (eval h_func) +bool qmckl_jastrow_provided (const qmckl_context context); + #+end_src #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none bool qmckl_jastrow_provided(const qmckl_context context) { @@ -221,26 +241,6 @@ bool qmckl_jastrow_provided(const qmckl_context context) { } #+end_src - -** Access functions - - #+begin_src c :comments org :tangle (eval h_private_func) :exports none -int64_t qmckl_get_jastrow_aord_num (qmckl_context context); -int64_t qmckl_get_jastrow_bord_num (qmckl_context context); -int64_t qmckl_get_jastrow_cord_num (qmckl_context context); -int64_t qmckl_get_jastrow_type_nuc_num (qmckl_context context); -double* qmckl_get_jastrow_aord_vector (qmckl_context context); -double* qmckl_get_jastrow_bord_vector (qmckl_context context); -double* qmckl_get_jastrow_cord_vector (qmckl_context context); - #+end_src - - When all the data for the AOs have been provided, the following - function returns ~true~. - - #+begin_src c :comments org :tangle (eval h_func) -bool qmckl_jastrow_provided (const qmckl_context context); - #+end_src - #+NAME:post #+begin_src c :exports none if ( (ctx->jastrow.uninitialized & mask) != 0) { @@ -629,6 +629,7 @@ qmckl_exit_code qmckl_finalize_jastrow(qmckl_context context) { int64_t nucl_num = 0; qmckl_exit_code rc = QMCKL_FAILURE; + } #+end_src