From 06ad700b2925151ee060de4cc5c219a154b30d75 Mon Sep 17 00:00:00 2001 From: vijay gopal chilkuri Date: Thu, 24 Jun 2021 17:09:39 +0530 Subject: [PATCH] Started work on finalizing Jastrow. #22 --- org/qmckl_jastrow.org | 22 ++++++++++++++++++++++ 1 file changed, 22 insertions(+) diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index 3db05c3..d82fec9 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -609,6 +609,28 @@ qmckl_exit_code qmckl_set_jastrow_cord_vector(qmckl_context context, double cons } #+end_src + When the required information is completely entered, other data structures are + computed to accelerate the calculations. The intermediates factors + are precontracted using BLAS LEVEL 3 operations for an optimal FLOP count. + + #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none +qmckl_exit_code qmckl_finalize_jastrow(qmckl_context context); + #+end_src + + #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none +qmckl_exit_code qmckl_finalize_jastrow(qmckl_context context) { + + if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) { + return QMCKL_INVALID_CONTEXT; + } + + qmckl_context_struct* const ctx = (qmckl_context_struct* const) context; + assert (ctx != NULL); + + int64_t nucl_num = 0; + qmckl_exit_code rc = QMCKL_FAILURE; +} + #+end_src * End of files :noexport: