Working on context.

org/qmckl_jastrow.org

@@ -3,7 +3,152 @@
 #+INCLUDE: ../tools/lib.org
 
 Functions for the calculation of the Jastrow factor \(f_{ee}, f_{en}, f_{een}\).
-
+These are stored in the ~factor_ee~, ~factor_en~, and ~factor_een~ variables.
+The ~jastrow~ structure contains all the information required to build
+these factors along with their derivatives.
+
+* Headers                                                          :noexport:
+  #+begin_src elisp :noexport :results none
+(org-babel-lob-ingest "../tools/lib.org")
+#+end_src
+
+
+  #+begin_src c :tangle (eval h_private_type)
+#ifndef QMCKL_JASTROW_HPT
+#define QMCKL_JASTROW_HPT
+#include <stdbool.h>
+  #+end_src
+
+  #+begin_src c :tangle (eval c_test) :noweb yes
+#include "qmckl.h"
+#include <assert.h>
+#include <math.h>
+#ifdef HAVE_CONFIG_H
+#include "config.h"
+#endif
+
+#include "chbrclf.h"
+
+int main() {
+  qmckl_context context;
+  context = qmckl_context_create();
+  #+end_src
+
+  #+begin_src c :tangle (eval c)
+#ifdef HAVE_CONFIG_H
+#include "config.h"
+#endif
+
+#ifdef HAVE_STDINT_H
+#include <stdint.h>
+#elif HAVE_INTTYPES_H
+#include <inttypes.h>
+#endif
+
+#include <stdlib.h>
+#include <string.h>
+#include <stdbool.h>
+#include <assert.h>
+#include <math.h>
+
+#include <stdio.h>
+
+#include "qmckl.h"
+#include "qmckl_context_private_type.h"
+#include "qmckl_memory_private_type.h"
+#include "qmckl_memory_private_func.h"
+#include "qmckl_jastrow_private_func.h"
+  #+end_src
+
+
+* Context
+   :PROPERTIES:
+   :Name:     qmckl_jastrow
+   :CRetType: qmckl_exit_code
+   :FRetType: qmckl_exit_code
+   :END:
+
+  The following data stored in the context:
+
+   #+NAME: qmckl_jastrow_args
+   | ~uninitialized~ | ~int32_t~                            | in | Keeps bit set for uninitialized data |
+   | ~aord_num~      | ~int64_t~                            | in | The number of a coeffecients         |
+   | ~bord_num~      | ~int64_t~                            | in | The number of b coeffecients         |
+   | ~cord_num~      | ~int64_t~                            | in | The number of c coeffecients         |
+   | ~type_nuc_num~  | ~uint64_t~                           | in | Number of Nucleii types              |
+   | ~dim_cord_vec~  | ~uint64_t~                           | in | Number of unique C coefficients      |
+   | ~aord_vector~   | ~double[aord_num + 1][type_nuc_num]~ | in | Order of a polynomial coefficients   |
+   | ~bord_vector~   | ~double[bord_num + 1]~               | in | Order of b polynomial coefficients   |
+   | ~cord_vector~   | ~double[cord_num][type_nuc_num]~     | in | Order of c polynomial coefficients   |
+
+** Data structure
+
+    #+CALL: generate_c_header(table=qmckl_jastrow_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
+
+    #+RESULTS:
+    #+begin_src c :tangle (eval h_func) :comments org
+    qmckl_exit_code qmckl_jastrow (
+		  const uninitialized int32_t,
+	  const aord_num int64_t,
+	  const bord_num int64_t,
+	  const cord_num int64_t,
+	  const type_nuc_num uint64_t,
+	  const dim_cord_vec uint64_t,
+	  const aord_vector* double,
+	  const bord_vector* double,
+	  const cord_vector* double ); 
+    #+end_src
+
+
+   The ~uninitialized~ integer contains one bit set to one for each
+   initialization function which has not been called. It becomes equal
+   to zero after all initialization functions have been called. The
+   struct is then initialized and ~provided == true~.
+   Some values are initialized by default, and are not concerned by
+   this mechanism.
+
+   #+begin_src c :comments org :tangle (eval h_private_func) 
+qmckl_exit_code qmckl_init_jastrow(qmckl_context context);
+   #+end_src
+   
+   #+begin_src c :comments org :tangle (eval c)
+qmckl_exit_code qmckl_init_jastrow(qmckl_context context) {
+
+  if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
+    return false;
+  }
+
+  qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
+  assert (ctx != NULL);
+
+  ctx->jastrow.uninitialized = (1 << 2) - 1;
+
+ /* Default values */
+  ctx->jastrow.rescale_factor_kappa_ee = 1.0;
+  ctx->jastrow.rescale_factor_kappa_en = 1.0;
+
+  return QMCKL_SUCCESS;
+}
+   #+end_src
+   
+   
+      #+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) {
+
+  if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
+    return false;
+  }
+
+  qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
+  assert (ctx != NULL);
+
+  return ctx->jastrow.provided;
+}
+      #+end_src