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moved the provided function. #22

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vijay gopal chilkuri 2021-06-24 17:26:24 +05:30
parent 06ad700b29
commit de65455eee
1 changed files with 24 additions and 23 deletions
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47
org/qmckl_jastrow.org
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@ -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