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moved the provided function. #22
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@ -203,6 +203,26 @@ qmckl_exit_code qmckl_init_jastrow(qmckl_context context) {
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#+end_src
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#+end_src
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** Access functions
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#+begin_src c :comments org :tangle (eval h_private_func) :exports none
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int64_t qmckl_get_jastrow_aord_num (qmckl_context context);
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int64_t qmckl_get_jastrow_bord_num (qmckl_context context);
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int64_t qmckl_get_jastrow_cord_num (qmckl_context context);
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int64_t qmckl_get_jastrow_type_nuc_num (qmckl_context context);
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double* qmckl_get_jastrow_aord_vector (qmckl_context context);
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double* qmckl_get_jastrow_bord_vector (qmckl_context context);
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double* qmckl_get_jastrow_cord_vector (qmckl_context context);
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#+end_src
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Along with these core functions, calculation of the jastrow factor
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requires the following additional information to be set:
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When all the data for the AOs have been provided, the following
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function returns ~true~.
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#+begin_src c :comments org :tangle (eval h_func)
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#+begin_src c :comments org :tangle (eval h_func)
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bool qmckl_jastrow_provided (const qmckl_context context);
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bool qmckl_jastrow_provided (const qmckl_context context);
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#+end_src
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#+end_src
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@ -221,26 +241,6 @@ bool qmckl_jastrow_provided(const qmckl_context context) {
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}
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}
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#+end_src
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#+end_src
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** Access functions
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#+begin_src c :comments org :tangle (eval h_private_func) :exports none
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int64_t qmckl_get_jastrow_aord_num (qmckl_context context);
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int64_t qmckl_get_jastrow_bord_num (qmckl_context context);
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int64_t qmckl_get_jastrow_cord_num (qmckl_context context);
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int64_t qmckl_get_jastrow_type_nuc_num (qmckl_context context);
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double* qmckl_get_jastrow_aord_vector (qmckl_context context);
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double* qmckl_get_jastrow_bord_vector (qmckl_context context);
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double* qmckl_get_jastrow_cord_vector (qmckl_context context);
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#+end_src
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When all the data for the AOs have been provided, the following
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function returns ~true~.
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#+begin_src c :comments org :tangle (eval h_func)
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bool qmckl_jastrow_provided (const qmckl_context context);
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#+end_src
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#+NAME:post
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#+NAME:post
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#+begin_src c :exports none
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#+begin_src c :exports none
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if ( (ctx->jastrow.uninitialized & mask) != 0) {
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if ( (ctx->jastrow.uninitialized & mask) != 0) {
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@ -629,6 +629,7 @@ qmckl_exit_code qmckl_finalize_jastrow(qmckl_context context) {
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int64_t nucl_num = 0;
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int64_t nucl_num = 0;
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qmckl_exit_code rc = QMCKL_FAILURE;
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qmckl_exit_code rc = QMCKL_FAILURE;
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}
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}
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#+end_src
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#+end_src
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