Improve electron module

org/Makefile

@@ -0,0 +1,3 @@
+clean check all:
+	make -C ../ $@
+

org/qmckl_electron.org

@@ -96,20 +96,20 @@ typedef struct qmckl_electron_struct {
 
 ** Access functions
 
-   #+begin_src c :comments org :tangle (eval h_private_func) :exports none
+   Access functions return ~QMCKL_SUCCESS~ when the data has been
-int64_t   qmckl_get_electron_num        (const qmckl_context context);
+   successfully retrieved. It returnes ~QMCKL_INVALID_CONTEXT~ when
-int64_t   qmckl_get_electron_up_num     (const qmckl_context context);
+   the context is not a valid context, and ~QMCKL_NOT_PROVIDED~ when
-int64_t   qmckl_get_electron_down_num   (const qmckl_context context);
+   the data has not been provided. If the function returns
-int64_t   qmckl_get_electron_walk_num   (const qmckl_context context);
+   successfully, the variable pointed by the pointer given in argument
-double*   qmckl_get_electron_coord_new  (const qmckl_context context);
+   contains the requested data. Otherwise, this variable is untouched.
-double*   qmckl_get_electron_coord_old  (const qmckl_context context);
-   #+end_src
    
-   When all the data relative to electrons have been set, the
+   #+begin_src c :comments org :tangle (eval h_func) :exports none
-   following function returns ~true~.
+qmckl_exit_code qmckl_get_electron_num        (const qmckl_context context, int64_t* num);
-
+qmckl_exit_code qmckl_get_electron_up_num     (const qmckl_context context, int64_t* up_num);
-   #+begin_src c :comments org :tangle (eval h_func)
+qmckl_exit_code qmckl_get_electron_down_num   (const qmckl_context context, int64_t* down_num);
-bool      qmckl_electron_provided       (const qmckl_context context);
+qmckl_exit_code qmckl_get_electron_walk_num   (const qmckl_context context, int64_t* walk_num);
+qmckl_exit_code qmckl_get_electron_coord_new  (const qmckl_context context, double* coord);
+qmckl_exit_code qmckl_get_electron_coord_old  (const qmckl_context context, double* coord);
    #+end_src
 
    #+NAME:post
@@ -120,10 +120,11 @@ if ( (ctx->electron.uninitialized & mask) != 0) {
    #+end_src
 
    #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
-int64_t qmckl_get_electron_num (const qmckl_context context) {
+qmckl_exit_code
+qmckl_get_electron_num (const qmckl_context context, int64_t* num) {
 
   if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
-    return (char) 0;
+    return QMCKL_INVALID_CONTEXT;
   }
 
   qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
@@ -132,72 +133,88 @@ int64_t qmckl_get_electron_num (const qmckl_context context) {
   int32_t mask = 1;
 
   if ( (ctx->electron.uninitialized & mask) != 0) {
-    return (int64_t) 0;
+    return QMCKL_NOT_PROVIDED;
   }
 
   assert (ctx->electron.num > (int64_t) 0);
-  return ctx->electron.num;
+  ,*num = ctx->electron.num;
+  return QMCKL_SUCCESS;
 }
 
 
-int64_t qmckl_get_electron_up_num (const qmckl_context context) {
+qmckl_exit_code
+qmckl_get_electron_up_num (const qmckl_context context, int64_t* up_num) {
   if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
-    return (int64_t) 0;
+    return QMCKL_INVALID_CONTEXT;
   }
 
   qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
   assert (ctx != NULL);
 
-  int32_t mask = 1 << 1;
+  int32_t mask = 1;
 
   if ( (ctx->electron.uninitialized & mask) != 0) {
-    return (int64_t) 0;
+    return QMCKL_NOT_PROVIDED;
   }
 
   assert (ctx->electron.up_num > (int64_t) 0);
-  return ctx->electron.up_num;
+  ,*up_num = ctx->electron.up_num;
+  return QMCKL_SUCCESS;
 }
 
 
-int64_t qmckl_get_electron_down_num (const qmckl_context context) {
+qmckl_exit_code
+qmckl_get_electron_down_num (const qmckl_context context, int64_t* down_num) {
   if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
-    return (int64_t) 0;
+    return QMCKL_INVALID_CONTEXT;
   }
 
   qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
   assert (ctx != NULL);
 
-  int32_t mask = 1 << 2;
+  int32_t mask = 1;
 
   if ( (ctx->electron.uninitialized & mask) != 0) {
-    return (int64_t) 0;
+    return QMCKL_NOT_PROVIDED;
   }
 
   assert (ctx->electron.down_num >= (int64_t) 0);
-  return ctx->electron.down_num;
+  ,*down_num = ctx->electron.down_num;
+  return QMCKL_SUCCESS;
 }
 
 
-int64_t qmckl_get_electron_walk_num (const qmckl_context context) {
+qmckl_exit_code
+qmckl_get_electron_walk_num (const qmckl_context context, int64_t* walk_num) {
   if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
-    return (int64_t) 0;
+    return QMCKL_INVALID_CONTEXT;
   }
 
   qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
   assert (ctx != NULL);
 
-  int32_t mask = 1 << 3;
+  int32_t mask = 2;
 
   if ( (ctx->electron.uninitialized & mask) != 0) {
-    return (int64_t) 0;
+    return QMCKL_NOT_PROVIDED;
   }
 
   assert (ctx->electron.walk_num > (int64_t) 0);
-  return ctx->electron.walk_num;
+  ,*walk_num = ctx->electron.walk_num;
+  return QMCKL_SUCCESS;
 }
 
+   #+end_src
+   
+   When all the data relative to electrons have been set, the
+   following function returns ~true~.
+
+   #+begin_src c :comments org :tangle (eval h_func)
+bool qmckl_electron_provided (const qmckl_context context);
+   #+end_src
 
 
+   #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
 bool qmckl_electron_provided(const qmckl_context context) {
 
   if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
@@ -215,7 +232,8 @@ bool qmckl_electron_provided(const qmckl_context context) {
 
    To set the data relative to the electrons in the context, the
    following functions need to be called. When the data structure is
-   initialized, the ~coord_new~ and ~coord_old~ arrays are both allocated.
+   initialized, the internal ~coord_new~ and ~coord_old~ arrays are
+   both allocated.
 
    #+begin_src c :comments org :tangle (eval h_func)
 qmckl_exit_code  qmckl_set_electron_num        (qmckl_context context, const int64_t up_num, const int64_t down_num);
@@ -277,9 +295,10 @@ return QMCKL_SUCCESS;
    down-spin electrons to the context and we set the number of walkers.
 
    #+begin_src c :comments org :tangle (eval c) :noweb yes  :exports none
-qmckl_exit_code qmckl_set_electron_num(qmckl_context context,
+qmckl_exit_code
-                                       const int64_t up_num,
+qmckl_set_electron_num(qmckl_context context,
-                                       const int64_t down_num) {
+                       const int64_t up_num,
+                       const int64_t down_num) {
   <<pre2>>
 
   if (up_num <= 0) {
@@ -308,7 +327,9 @@ qmckl_exit_code qmckl_set_electron_num(qmckl_context context,
 
 
    #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
-qmckl_exit_code qmckl_set_electron_walk_num(qmckl_context context, const int64_t walk_num) {
+qmckl_exit_code
+qmckl_set_electron_walk_num(qmckl_context context, const int64_t walk_num) {
+
   <<pre2>>
 
   if (walk_num <= 0) {
@@ -333,10 +354,16 @@ qmckl_exit_code qmckl_set_electron_walk_num(qmckl_context context, const int64_t
     electrons have been set.
 
    #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
-qmckl_exit_code  qmckl_set_electron_coord(qmckl_context context, const double* coord) {
+qmckl_exit_code
+qmckl_set_electron_coord(qmckl_context context, const double* coord) {
+
   <<pre2>>
 
-  const int64_t num = qmckl_get_electron_num(context);
+  int64_t num;
+  qmckl_exit_code rc;
+  rc = qmckl_get_electron_num(context, &num);
+  if (rc != QMCKL_SUCCESS) return rc;
+
   if (num == 0L) {
     return qmckl_failwith( context,
                            QMCKL_FAILURE,
@@ -344,7 +371,10 @@ qmckl_exit_code  qmckl_set_electron_coord(qmckl_context context, const double* c
                            "num is not set");
   }
 
-  const int64_t walk_num = qmckl_get_electron_walk_num(context);
+  int64_t walk_num;
+  rc = qmckl_get_electron_walk_num(context, &walk_num);
+  if (rc != QMCKL_SUCCESS) return rc;
+
   if (walk_num == 0L) {
     return qmckl_failwith( context,
                            QMCKL_FAILURE,
@@ -401,17 +431,53 @@ qmckl_exit_code rc;
 
 assert(!qmckl_electron_provided(context));
 
+int64_t n;
+rc = qmckl_get_electron_num (context, &n);
+assert(rc == QMCKL_NOT_PROVIDED);
+
+rc = qmckl_get_electron_up_num (context, &n);
+assert(rc == QMCKL_NOT_PROVIDED);
+
+rc = qmckl_get_electron_down_num (context, &n);
+assert(rc == QMCKL_NOT_PROVIDED);
+
+
 rc = qmckl_set_electron_num (context, up_num, down_num);
 assert(rc == QMCKL_SUCCESS);
 assert(!qmckl_electron_provided(context));
 
+rc = qmckl_get_electron_up_num (context, &n);
+assert(rc == QMCKL_SUCCESS);
+assert(n == up_num);
+
+rc = qmckl_get_electron_down_num (context, &n);
+assert(rc == QMCKL_SUCCESS);
+assert(n == down_num);
+
+rc = qmckl_get_electron_num (context, &n);
+assert(rc == QMCKL_SUCCESS);
+assert(n == num);
+
+
+int64_t w;
+rc = qmckl_get_electron_walk_num (context, &w);
+assert(rc == QMCKL_NOT_PROVIDED);
+
+
 rc = qmckl_set_electron_walk_num (context, walk_num);
 assert(rc == QMCKL_SUCCESS);
+
+rc = qmckl_get_electron_walk_num (context, &w);
+assert(rc == QMCKL_SUCCESS);
+assert(w == walk_num);
+
 assert(qmckl_electron_provided(context));
 
 rc = qmckl_set_electron_coord (context, coord);
 assert(rc == QMCKL_SUCCESS);
 
+double coord2[walk_num*3*num];
+
     #+end_src
 
 * Computation

org/qmckl_error.org

@@ -87,7 +87,8 @@ typedef int32_t qmckl_exit_code;
    | ~QMCKL_INVALID_CONTEXT~     |  103 | 'Invalid context'      |
    | ~QMCKL_ALLOCATION_FAILED~   |  104 | 'Allocation failed'    |
    | ~QMCKL_DEALLOCATION_FAILED~ |  105 | 'De-allocation failed' |
-   | ~QMCKL_INVALID_EXIT_CODE~   |  106 | 'Invalid exit code'    |
+   | ~QMCKL_NOT_PROVIDED~        |  106 | 'Not provided'         |
+   | ~QMCKL_INVALID_EXIT_CODE~   |  107 | 'Invalid exit code'    |
 
    # We need to force Emacs not to indent the Python code:
    # -*- org-src-preserve-indentation: t
@@ -134,7 +135,8 @@ return '\n'.join(result)
    #define  QMCKL_INVALID_CONTEXT          ((qmckl_exit_code) 103)
    #define  QMCKL_ALLOCATION_FAILED        ((qmckl_exit_code) 104)
    #define  QMCKL_DEALLOCATION_FAILED      ((qmckl_exit_code) 105)
-   #define  QMCKL_INVALID_EXIT_CODE        ((qmckl_exit_code) 106)
+   #define  QMCKL_NOT_PROVIDED             ((qmckl_exit_code) 106)
+   #define  QMCKL_INVALID_EXIT_CODE        ((qmckl_exit_code) 107)
    #+end_src
 
    #+begin_src f90 :comments org :tangle (eval fh_type) :exports none
@@ -154,7 +156,8 @@ return '\n'.join(result)
       integer(qmckl_exit_code), parameter :: QMCKL_INVALID_CONTEXT          = 103
       integer(qmckl_exit_code), parameter :: QMCKL_ALLOCATION_FAILED        = 104
       integer(qmckl_exit_code), parameter :: QMCKL_DEALLOCATION_FAILED      = 105
-      integer(qmckl_exit_code), parameter :: QMCKL_INVALID_EXIT_CODE        = 106
+      integer(qmckl_exit_code), parameter :: QMCKL_NOT_PROVIDED             = 106
+      integer(qmckl_exit_code), parameter :: QMCKL_INVALID_EXIT_CODE        = 107
    #+end_src
    :end: