Implemented setters and getters. #22

org/qmckl_jastrow.org

@@ -61,7 +61,6 @@ int main() {
 #include "qmckl_jastrow_private_type.h"
   #+end_src
 
-
 * Context
    :PROPERTIES:
    :Name:     qmckl_jastrow
@@ -105,13 +104,10 @@ aord_num     = 5
 bord_num     = 5
 cord_num     = 23
 dim_cord_vec = 23
-
 aord_vector = [ 0.000000000000000E+000,  0.000000000000000E+000, -0.380512000000000E+000,
  -0.157996000000000E+000, -3.155800000000000E-002,  2.151200000000000E-002]
-
 bord_vector = [ 0.500000000000000E-000,  0.153660000000000E-000,  6.722620000000000E-002,
   2.157000000000000E-002,  7.309600000000000E-003,  2.866000000000000E-003]
-
 cord_vector = [ 0.571702000000000E-000, -0.514253000000000E-000, -0.513043000000000E-000, 
   9.486000000000000E-003, -4.205000000000000E-003,  0.426325800000000E-000,
   8.288150000000000E-002,  5.118600000000000E-003, -2.997800000000000E-003,
@@ -120,7 +116,6 @@ cord_vector = [ 0.571702000000000E-000, -0.514253000000000E-000, -0.513043000000
  -4.099100000000000E-003,  4.327600000000000E-003, -1.654470000000000E-003,
   2.614000000000000E-003, -1.477000000000000E-003, -1.137000000000000E-003,
  -4.010475000000000E-002,  6.106710000000000E-003 ]
-
 cord_vector_full = [
 [ 0.571702000000000E-000, -0.514253000000000E-000, -0.513043000000000E-000, 
   9.486000000000000E-003, -4.205000000000000E-003,  0.426325800000000E-000,
@@ -139,7 +134,6 @@ cord_vector_full = [
   2.614000000000000E-003, -1.477000000000000E-003, -1.137000000000000E-003,
  -4.010475000000000E-002,  6.106710000000000E-003 ],
 ]
-
 lkpm_of_cindex = 
          [ 1, 1, 2, 0, 0, 0, 2, 1, 1, 2, 3, 0, 2, 1, 3, 0, 0, 1,
            3, 1, 1, 0, 3, 1, 1, 3, 4, 0, 2, 2, 4, 0, 0, 2, 4, 1,
@@ -147,8 +141,6 @@ lkpm_of_cindex =
            5, 0, 2, 3, 5, 0, 0, 3, 5, 1, 3, 2, 5, 0, 1, 2, 5, 1,
            4, 1, 5, 0, 2, 1, 5, 1, 0, 1, 5, 2, 3, 0, 5, 1, 1, 0,
            5, 2 ]
-
-
    #+END_EXAMPLE
 
 
@@ -157,11 +149,11 @@ lkpm_of_cindex =
 
    #+begin_src c :comments org :tangle (eval h_private_type)
 typedef struct qmckl_jastrow_struct{
-  int32_t uninitialized;
+  int32_t  uninitialized;
-  int64_t aord_num;
+  int64_t  aord_num;
-  int64_t bord_num;
+  int64_t  bord_num;
-  int64_t cord_num;
+  int64_t  cord_num;
-  uint64_t type_nuc_num;
+  int64_t  type_nuc_num;
   double * aord_vector;
   double * bord_vector;
   double * cord_vector;
@@ -171,12 +163,12 @@ typedef struct qmckl_jastrow_struct{
   double * factor_ee_deriv_e;
   double * factor_en_deriv_e;
   double * factor_een_deriv_e;
-  uint64_t dim_cord_vec;
+  int64_t  dim_cord_vec;
   double * coord_vect_full;
   double * tmp_c;
   double * dtmp_c;
-  bool      provided;
+  bool     provided;
-  char      type;
+  char     type;
 } qmckl_jastrow_struct;
     #+end_src
 
@@ -202,7 +194,7 @@ qmckl_exit_code qmckl_init_jastrow(qmckl_context context) {
   qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
   assert (ctx != NULL);
 
-  ctx->jastrow.uninitialized = (1 << 4) - 1;
+  ctx->jastrow.uninitialized = (1 << 5) - 1;
 
  /* Default values */
 
@@ -230,6 +222,393 @@ 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) {
+  return NULL;
+}
+   #+end_src
+
+   #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
+int64_t qmckl_get_jastrow_aord_num (const qmckl_context context) {
+
+  if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
+    return (char) 0;
+  }
+  
+  qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
+  assert (ctx != NULL);
+
+  int32_t mask = 1 << 0;
+
+  if ( (ctx->jastrow.uninitialized & mask) != 0) {
+    return (char) 0;
+  }
+
+  assert (ctx->jastrow.aord_num > 0);
+  return ctx->jastrow.aord_num;
+}
+
+int64_t qmckl_get_jastrow_bord_num (const qmckl_context context) {
+
+  if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
+    return (char) 0;
+  }
+  
+  qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
+  assert (ctx != NULL);
+
+  int32_t mask = 1 << 1;
+
+  if ( (ctx->jastrow.uninitialized & mask) != 0) {
+    return (char) 0;
+  }
+
+  assert (ctx->jastrow.bord_num > 0);
+  return ctx->jastrow.bord_num;
+}
+
+int64_t qmckl_get_jastrow_cord_num (const qmckl_context context) {
+
+  if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
+    return (char) 0;
+  }
+  
+  qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
+  assert (ctx != NULL);
+
+  int32_t mask = 1 << 0;
+
+  if ( (ctx->jastrow.uninitialized & mask) != 0) {
+    return (char) 0;
+  }
+
+  assert (ctx->jastrow.cord_num > 0);
+  return ctx->jastrow.cord_num;
+}
+
+int64_t qmckl_get_type_nuc_num (const qmckl_context context) {
+
+  if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
+    return (char) 0;
+  }
+  
+  qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
+  assert (ctx != NULL);
+
+  int32_t mask = 1 << 2;
+
+  if ( (ctx->jastrow.uninitialized & mask) != 0) {
+    return (char) 0;
+  }
+
+  assert (ctx->jastrow.type_nuc_num > 0);
+  return ctx->jastrow.type_nuc_num;
+}
+
+double* qmckl_get_aord_vector (const qmckl_context context) {
+
+  if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
+    return (char) 0;
+  }
+  
+  qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
+  assert (ctx != NULL);
+
+  int32_t mask = 1 << 3;
+
+  if ( (ctx->jastrow.uninitialized & mask) != 0) {
+    return (char) 0;
+  }
+
+  assert (ctx->jastrow.aord_vector != NULL);
+  return ctx->jastrow.aord_vector;
+}
+
+double* qmckl_get_bord_vector (const qmckl_context context) {
+
+  if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
+    return (char) 0;
+  }
+  
+  qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
+  assert (ctx != NULL);
+
+  int32_t mask = 1 << 3;
+
+  if ( (ctx->jastrow.uninitialized & mask) != 0) {
+    return (char) 0;
+  }
+
+  assert (ctx->jastrow.bord_vector != NULL);
+  return ctx->jastrow.bord_vector;
+}
+
+double* qmckl_get_cord_vector (const qmckl_context context) {
+
+  if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
+    return (char) 0;
+  }
+  
+  qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
+  assert (ctx != NULL);
+
+  int32_t mask = 1 << 3;
+
+  if ( (ctx->jastrow.uninitialized & mask) != 0) {
+    return (char) 0;
+  }
+
+  assert (ctx->jastrow.cord_vector != NULL);
+  return ctx->jastrow.cord_vector;
+}
+   #+end_src
+
+** Initialization functions
+
+   To prepare for the Jastrow and its derivative, all the following functions need to be
+   called.
+
+   #+begin_src c :comments org :tangle (eval h_func)
+qmckl_exit_code  qmckl_set_jastrow_ord_num       (qmckl_context context, const int64_t aord_num, const int64_t bord_num, const int64_t cord_num);
+qmckl_exit_code  qmckl_set_jastrow_type_nuc_num  (qmckl_context context, const int64_t type_nuc_num);
+qmckl_exit_code  qmckl_set_jastrow_aord_vector   (qmckl_context context, const double * aord_vector);
+qmckl_exit_code  qmckl_set_jastrow_bord_vector   (qmckl_context context, const double * bord_vector);
+qmckl_exit_code  qmckl_set_jastrow_cord_vector   (qmckl_context context, const double * cord_vector);
+   #+end_src
+
+   #+NAME:pre2
+   #+begin_src c  :exports none
+if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
+  return QMCKL_NULL_CONTEXT;
+ }
+
+qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
+   #+end_src
+
+   #+NAME:post2
+   #+begin_src c  :exports none
+ctx->jastrow.uninitialized &= ~mask;
+ctx->jastrow.provided = (ctx->jastrow.uninitialized == 0);
+if (ctx->jastrow.provided) {
+  qmckl_exit_code rc_ = qmckl_finalize_basis(context);
+  if (rc_ != QMCKL_SUCCESS) return rc_;
+ }
+
+return QMCKL_SUCCESS;
+   #+end_src
+
+
+   #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
+qmckl_exit_code qmckl_set_jastrow_ord_num(qmckl_context context, const int64_t aord_num, const int64_t bord_num, const int64_t cord_num) {
+<<pre2>>
+
+  if (aord_num <= 0) {
+    return qmckl_failwith( context,
+                           QMCKL_INVALID_ARG_2,
+                           "qmckl_set_jastrow_ord_num",
+                           "aord_num <= 0");
+  }
+
+  if (bord_num <= 0) {
+    return qmckl_failwith( context,
+                           QMCKL_INVALID_ARG_2,
+                           "qmckl_set_jastrow_ord_num",
+                           "bord_num <= 0");
+  }
+
+  if (cord_num <= 0) {
+    return qmckl_failwith( context,
+                           QMCKL_INVALID_ARG_2,
+                           "qmckl_set_jastrow_ord_num",
+                           "cord_num <= 0");
+  }
+
+  int32_t mask = 1 << 1;
+  ctx->jastrow.aord_num = aord_num;
+  ctx->jastrow.bord_num = bord_num;
+  ctx->jastrow.cord_num = cord_num;
+
+  <<post2>>
+}
+
+qmckl_exit_code qmckl_set_jastrow_type_nuc_num(qmckl_context context, const int64_t type_nuc_num) {
+<<pre2>>
+
+  if (type_nuc_num <= 0) {
+    return qmckl_failwith( context,
+                           QMCKL_INVALID_ARG_2,
+                           "qmckl_set_jastrow_type_nuc_num",
+                           "type_nuc_num < 0");
+  }
+
+  int32_t mask = 1 << 2;
+  ctx->jastrow.type_nuc_num = type_nuc_num;
+
+  <<post2>>
+}
+
+qmckl_exit_code qmckl_set_jastrow_aord_vector(qmckl_context context, double const * aord_vector) {
+<<pre2>>
+
+  int32_t mask = 1 << 3;
+
+  const int64_t aord_num = qmckl_get_jastrow_aord_num(context);
+  if (aord_num == 0) {
+    return qmckl_failwith( context,
+                           QMCKL_FAILURE,
+                           "qmckl_set_jastrow_coefficient",
+                           "aord_num is not set");
+  }
+
+  if (aord_vector == NULL) {
+    return qmckl_failwith( context,
+                           QMCKL_INVALID_ARG_2,
+                           "qmckl_set_jastrow_aord_vector",
+                           "aord_vector = NULL");
+  }
+  
+  if (ctx->jastrow.aord_vector != NULL) {
+    qmckl_exit_code rc = qmckl_free(context, ctx->jastrow.aord_vector);
+    if (rc != QMCKL_SUCCESS) {
+      return qmckl_failwith( context, rc,
+                             "qmckl_set_ord_vector",
+                             NULL);
+    }
+  }
+
+  qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
+  mem_info.size = aord_num * sizeof(double);
+  double* new_array = (double*) qmckl_malloc(context, mem_info);
+
+  if(new_array == NULL) {
+    return qmckl_failwith( context,
+                           QMCKL_ALLOCATION_FAILED,
+                           "qmckl_set_jastrow_coefficient",
+                           NULL);
+  }
+
+  memcpy(new_array, aord_vector, mem_info.size);
+
+  ctx->jastrow.aord_vector = new_array;
+
+  <<post2>>
+}
+
+qmckl_exit_code qmckl_set_jastrow_bord_vector(qmckl_context context, double const * bord_vector) {
+<<pre2>>
+
+  int32_t mask = 1 << 4;
+
+  const int64_t bord_num = qmckl_get_jastrow_bord_num(context);
+  if (bord_num == 0) {
+    return qmckl_failwith( context,
+                           QMCKL_FAILURE,
+                           "qmckl_set_jastrow_coefficient",
+                           "bord_num is not set");
+  }
+
+  if (bord_vector == NULL) {
+    return qmckl_failwith( context,
+                           QMCKL_INVALID_ARG_2,
+                           "qmckl_set_jastrow_bord_vector",
+                           "bord_vector = NULL");
+  }
+  
+  if (ctx->jastrow.bord_vector != NULL) {
+    qmckl_exit_code rc = qmckl_free(context, ctx->jastrow.bord_vector);
+    if (rc != QMCKL_SUCCESS) {
+      return qmckl_failwith( context, rc,
+                             "qmckl_set_ord_vector",
+                             NULL);
+    }
+  }
+
+  qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
+  mem_info.size = bord_num * sizeof(double);
+  double* new_array = (double*) qmckl_malloc(context, mem_info);
+
+  if(new_array == NULL) {
+    return qmckl_failwith( context,
+                           QMCKL_ALLOCATION_FAILED,
+                           "qmckl_set_jastrow_coefficient",
+                           NULL);
+  }
+
+  memcpy(new_array, bord_vector, mem_info.size);
+
+  ctx->jastrow.aord_vector = new_array;
+
+  <<post2>>
+}
+
+qmckl_exit_code qmckl_set_jastrow_cord_vector(qmckl_context context, double const * cord_vector) {
+<<pre2>>
+
+  int32_t mask = 1 << 5;
+
+  const int64_t cord_num = qmckl_get_jastrow_cord_num(context);
+  if (cord_num == 0) {
+    return qmckl_failwith( context,
+                           QMCKL_FAILURE,
+                           "qmckl_set_jastrow_coefficient",
+                           "cord_num is not set");
+  }
+
+  if (cord_vector == NULL) {
+    return qmckl_failwith( context,
+                           QMCKL_INVALID_ARG_2,
+                           "qmckl_set_jastrow_cord_vector",
+                           "cord_vector = NULL");
+  }
+  
+  if (ctx->jastrow.cord_vector != NULL) {
+    qmckl_exit_code rc = qmckl_free(context, ctx->jastrow.cord_vector);
+    if (rc != QMCKL_SUCCESS) {
+      return qmckl_failwith( context, rc,
+                             "qmckl_set_ord_vector",
+                             NULL);
+    }
+  }
+
+  qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
+  mem_info.size = cord_num * sizeof(double);
+  double* new_array = (double*) qmckl_malloc(context, mem_info);
+
+  if(new_array == NULL) {
+    return qmckl_failwith( context,
+                           QMCKL_ALLOCATION_FAILED,
+                           "qmckl_set_jastrow_coefficient",
+                           NULL);
+  }
+
+  memcpy(new_array, cord_vector, mem_info.size);
+
+  ctx->jastrow.cord_vector = new_array;
+
+  <<post2>>
+}
+   #+end_src
+
 
 * End of files                                                     :noexport: