Fixed dimensions in tests. #41

org/qmckl_determinant.org

@@ -424,7 +424,8 @@ qmckl_exit_code  qmckl_set_determinant_mo_index_alpha(qmckl_context context, con
   }
 
   qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
-  mem_info.size = ctx->det.walk_num * ctx->det.det_num_alpha * ctx->electron.up_num * sizeof(int64_t);
+  mem_info.size = ctx->det.walk_num * ctx->det.det_num_alpha * 
+                  ctx->electron.up_num * sizeof(int64_t);
   int64_t* new_array = (int64_t*) qmckl_malloc(context, mem_info);
   if (new_array == NULL) {
     return qmckl_failwith( context,
@@ -455,7 +456,8 @@ qmckl_exit_code  qmckl_set_determinant_mo_index_beta(qmckl_context context, cons
   }
 
   qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
-  mem_info.size = ctx->det.walk_num * ctx->det.det_num_beta * ctx->electron.down_num * sizeof(int64_t);
+  mem_info.size = ctx->det.walk_num * ctx->det.det_num_beta * 
+                  ctx->electron.down_num * sizeof(int64_t);
   int64_t* new_array = (int64_t*) qmckl_malloc(context, mem_info);
   if (new_array == NULL) {
     return qmckl_failwith( context,
@@ -520,11 +522,12 @@ qmckl_exit_code qmckl_get_det_vgl_alpha(qmckl_context context, double * const de
   rc = qmckl_provide_det_vgl_alpha(context);
   if (rc != QMCKL_SUCCESS) return rc;
 
-  //qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
+  qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
-  //assert (ctx != NULL);
+  assert (ctx != NULL);
 
-  //size_t sze = ctx->det.det_num_alpha * ctx->det.walk_num * ctx->electron.up_num * ctx->electron.up_num;
+  size_t sze = 5 * ctx->det.det_num_alpha * ctx->det.walk_num * 
-  //memcpy(det_vgl_alpha, ctx->det.det_vgl_alpha, sze * sizeof(double));
+               ctx->electron.up_num * ctx->electron.up_num * sizeof(double);
+  memcpy(det_vgl_alpha, ctx->det.det_vgl_alpha, sze);
 
   return QMCKL_SUCCESS;
 }
@@ -549,8 +552,9 @@ qmckl_exit_code qmckl_get_det_vgl_beta(qmckl_context context, double * const det
   qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
   assert (ctx != NULL);
 
-  size_t sze = ctx->det.det_num_beta * ctx->det.walk_num * ctx->electron.down_num * ctx->electron.down_num;
+  size_t sze = 5 * ctx->det.det_num_beta * ctx->det.walk_num * 
-  memcpy(det_vgl_beta, ctx->det.det_vgl_beta, sze * sizeof(double));
+               ctx->electron.down_num * ctx->electron.down_num * sizeof(double);
+  memcpy(det_vgl_beta, ctx->det.det_vgl_beta, sze);
 
   return QMCKL_SUCCESS;
 }
@@ -764,7 +768,7 @@ qmckl_exit_code qmckl_provide_det_vgl_beta(qmckl_context context) {
    | ~int64_t~       | ~elec_num~                                                        | in  | Number of electrons                       |
    | ~int64_t~       | ~mo_index_alpha[det_num_alpha][walk_num][alpha_num]~              | in  | MO indices for electrons                  |
    | ~int64_t~       | ~mo_num~                                                          | in  | Number of MOs                             |
-   | ~double~        | ~mo_vgl[5][walk_num][elec_num][mo_num]~                           | in  | Value, gradients and Laplacian of the MOs |
+   | ~double~        | ~mo_vgl[5][elec_num][mo_num]~                                     | in  | Value, gradients and Laplacian of the MOs |
    | ~double~        | ~det_vgl_alpha[det_num_alpha][walk_num][5][alpha_num][alpha_num]~ | out | Value, gradients and Laplacian of the Det |
     
     #+begin_src f90 :comments org :tangle (eval f) :noweb yes
@@ -782,7 +786,7 @@ integer function qmckl_compute_det_vgl_alpha_f(context, &
   integer*8, intent(in)             :: elec_num
   integer*8, intent(in)             :: mo_num
   integer*8, intent(in)             :: mo_index_alpha(alpha_num, walk_num, det_num_alpha)
-  double precision, intent(in)      :: mo_vgl(mo_num, elec_num, walk_num, 5)
+  double precision, intent(in)      :: mo_vgl(mo_num, elec_num, 5)
   double precision, intent(inout)   :: det_vgl_alpha(alpha_num, alpha_num, 5, walk_num, det_num_alpha)
   integer*8 :: idet, iwalk, ielec, mo_id, imo
 
@@ -808,20 +812,20 @@ integer function qmckl_compute_det_vgl_alpha_f(context, &
     do ielec = 1, alpha_num
       do imo = 1, alpha_num
         mo_id = mo_index_alpha(imo,iwalk,idet)
-        !! Value
+        ! Value
-        det_vgl_alpha(imo, ielec, 1, iwalk, idet) = 1.0d0!mo_vgl(mo_id, ielec, iwalk, 1)
+        det_vgl_alpha(imo, ielec, 1, iwalk, idet) = mo_vgl(mo_id, ielec, 1)
 
-        !! Grad_x
+        ! Grad_x
-        !det_vgl_alpha(imo, ielec, 2, iwalk, idet) = mo_vgl(mo_id, ielec, iwalk, 2)
+        det_vgl_alpha(imo, ielec, 2, iwalk, idet) = mo_vgl(mo_id, ielec, 2)
 
-        !! Grad_y
+        ! Grad_y
-        !det_vgl_alpha(imo, ielec, 3, iwalk, idet) = mo_vgl(mo_id, ielec, iwalk, 3)
+        det_vgl_alpha(imo, ielec, 3, iwalk, idet) = mo_vgl(mo_id, ielec, 3)
 
-        !! Grad_z
+        ! Grad_z
-        !det_vgl_alpha(imo, ielec, 4, iwalk, idet) = mo_vgl(mo_id, ielec, iwalk, 4)
+        det_vgl_alpha(imo, ielec, 4, iwalk, idet) = mo_vgl(mo_id, ielec, 4)
 
-        !! Lap
+        ! Lap
-        !det_vgl_alpha(imo, ielec, 5, iwalk, idet) = mo_vgl(mo_id, ielec, iwalk, 5)
+        det_vgl_alpha(imo, ielec, 5, iwalk, idet) = mo_vgl(mo_id, ielec, 5)
       end do
     end do
   end do
@@ -875,8 +879,8 @@ end function qmckl_compute_det_vgl_alpha_f
       integer (c_int64_t) , intent(in)  , value :: elec_num
       integer (c_int64_t) , intent(in)          :: mo_index_alpha(alpha_num,walk_num,det_num_alpha)
       integer (c_int64_t) , intent(in)  , value :: mo_num
-      real    (c_double ) , intent(in)          :: mo_vgl(mo_num,elec_num,walk_num,5)
+      real    (c_double ) , intent(in)          :: mo_vgl(mo_num,elec_num,5)
-      real    (c_double ) , intent(out)         :: det_vgl_alpha(alpha_num, alpha_num, 5, walk_num, det_num_alpha)
+      real    (c_double ) , intent(out)         :: det_vgl_alpha(alpha_num,alpha_num,5,walk_num,det_num_alpha)
 
       integer(c_int32_t), external :: qmckl_compute_det_vgl_alpha_f
       info = qmckl_compute_det_vgl_alpha_f &
@@ -910,7 +914,7 @@ end function qmckl_compute_det_vgl_alpha_f
    | ~int64_t~       | ~elec_num~                                                    | in  | Number of electrons                       |
    | ~int64_t~       | ~mo_index_beta[det_num_beta][walk_num][beta_num]~             | in  | Number of electrons                       |
    | ~int64_t~       | ~mo_num~                                                      | in  | Number of MOs                             |
-   | ~double~        | ~mo_vgl[5][walk_num][elec_num][mo_num]~                       | in  | Value, gradients and Laplacian of the MOs |
+   | ~double~        | ~mo_vgl[5][elec_num][mo_num]~                      | in  | Value, gradients and Laplacian of the MOs |
    | ~double~        | ~det_vgl_beta[det_num_beta][walk_num][5][beta_num][beta_num]~ | out | Value, gradients and Laplacian of the Det |
     
     #+begin_src f90 :comments org :tangle (eval f) :noweb yes
@@ -928,7 +932,7 @@ integer function qmckl_compute_det_vgl_beta_f(context, &
   integer*8, intent(in)             :: elec_num
   integer*8, intent(in)             :: mo_num
   integer*8, intent(in)             :: mo_index_beta(beta_num,walk_num,det_num_beta)
-  double precision, intent(in)      :: mo_vgl(mo_num, elec_num, walk_num, 5)
+  double precision, intent(in)      :: mo_vgl(mo_num, elec_num, 5)
   double precision, intent(inout)   :: det_vgl_beta(beta_num, beta_num, 5, walk_num, det_num_beta)
   integer*8 :: idet, iwalk, ielec, mo_id, imo
 
@@ -955,19 +959,19 @@ integer function qmckl_compute_det_vgl_beta_f(context, &
       do imo = 1, beta_num
         mo_id = mo_index_beta(imo, iwalk, idet)
         ! Value
-        det_vgl_beta(imo, ielec, 1, iwalk, idet) = mo_vgl(mo_id, alpha_num + ielec, iwalk, 1)
+        det_vgl_beta(imo, ielec, 1, iwalk, idet) = mo_vgl(mo_id, alpha_num + ielec, 1)
 
         ! Grad_x
-        det_vgl_beta(imo, ielec, 2, iwalk, idet) = mo_vgl(mo_id, alpha_num + ielec, iwalk, 2)
+        det_vgl_beta(imo, ielec, 2, iwalk, idet) = mo_vgl(mo_id, alpha_num + ielec, 2)
 
         ! Grad_y
-        det_vgl_beta(imo, ielec, 3, iwalk, idet) = mo_vgl(mo_id, alpha_num + ielec, iwalk, 3)
+        det_vgl_beta(imo, ielec, 3, iwalk, idet) = mo_vgl(mo_id, alpha_num + ielec, 3)
 
         ! Grad_z
-        det_vgl_beta(imo, ielec, 4, iwalk, idet) = mo_vgl(mo_id, alpha_num + ielec, iwalk, 4)
+        det_vgl_beta(imo, ielec, 4, iwalk, idet) = mo_vgl(mo_id, alpha_num + ielec, 4)
 
         ! Lap
-        det_vgl_beta(imo, ielec, 5, iwalk, idet) = mo_vgl(mo_id, alpha_num + ielec, iwalk, 5)
+        det_vgl_beta(imo, ielec, 5, iwalk, idet) = mo_vgl(mo_id, alpha_num + ielec, 5)
       end do
     end do
   end do
@@ -1021,7 +1025,7 @@ end function qmckl_compute_det_vgl_beta_f
       integer (c_int64_t) , intent(in)  , value :: elec_num
       integer (c_int64_t) , intent(in)          :: mo_index_beta(beta_num,walk_num,det_num_beta)
       integer (c_int64_t) , intent(in)  , value :: mo_num
-      real    (c_double ) , intent(in)          :: mo_vgl(mo_num,elec_num,walk_num,5)
+      real    (c_double ) , intent(in)          :: mo_vgl(mo_num,elec_num,5)
       real    (c_double ) , intent(out)         :: det_vgl_beta(beta_num,beta_num,5,walk_num,det_num_beta)
 
       integer(c_int32_t), external :: qmckl_compute_det_vgl_beta_f
@@ -1043,7 +1047,7 @@ end function qmckl_compute_det_vgl_beta_f
 *** Test
 
      #+begin_src c :tangle (eval c_test) :exports none
-{
+
 #define walk_num chbrclf_walk_num
 #define elec_num chbrclf_elec_num
 #define shell_num chbrclf_shell_num
@@ -1175,8 +1179,8 @@ assert (rc == QMCKL_SUCCESS);
 
 /* Set up determinant data */
 
-const int64_t det_num_alpha = 2;
+const int64_t det_num_alpha = 1;
-const int64_t det_num_beta  = 2;
+const int64_t det_num_beta  = 1;
 int64_t mo_index_alpha[det_num_alpha][walk_num][elec_up_num];
 int64_t mo_index_beta[det_num_alpha][walk_num][elec_dn_num];
 
@@ -1184,11 +1188,11 @@ int i, j, k;
 for(k = 0; k < det_num_alpha; ++k)
   for(i = 0; i < walk_num; ++i)
     for(j = 0; j < elec_up_num; ++j)
-      mo_index_alpha[k][i][j] = j;
+      mo_index_alpha[k][i][j] = j + 1;
 for(k = 0; k < det_num_beta; ++k)
   for(i = 0; i < walk_num; ++i)
     for(j = 0; j < elec_up_num; ++j)
-      mo_index_beta[k][i][j] = j;
+      mo_index_beta[k][i][j] = j + 1;
 
 rc = qmckl_set_determinant_type (context, typ);
 assert(rc == QMCKL_SUCCESS);
@@ -1208,12 +1212,10 @@ assert (rc == QMCKL_SUCCESS);
 rc = qmckl_set_determinant_mo_index_beta (context, &(mo_index_beta[0][0][0]));
 assert (rc == QMCKL_SUCCESS);
 
-// Get alpha determinant
+// Get slater-determinant
 
 double det_vgl_alpha[det_num_alpha][walk_num][5][elec_up_num][elec_up_num];
 double det_vgl_beta[det_num_beta][walk_num][5][elec_dn_num][elec_dn_num];
-double det_inv_matrix_alpha[det_num_alpha][walk_num][5][elec_up_num][elec_up_num];
-double det_inv_matrix_beta[det_num_beta][walk_num][5][elec_dn_num][elec_dn_num];
 
 rc = qmckl_get_det_vgl_alpha(context, &(det_vgl_alpha[0][0][0][0][0]));
 assert (rc == QMCKL_SUCCESS);
@@ -1221,14 +1223,6 @@ assert (rc == QMCKL_SUCCESS);
 rc = qmckl_get_det_vgl_beta(context, &(det_vgl_beta[0][0][0][0][0]));
 assert (rc == QMCKL_SUCCESS);
 
-rc = qmckl_get_det_inv_matrix_alpha(context, &(det_inv_matrix_alpha[0][0][0][0][0]));
-assert (rc == QMCKL_SUCCESS);
-
-rc = qmckl_get_det_inv_matrix_beta(context, &(det_inv_matrix_beta[0][0][0][0][0]));
-assert (rc == QMCKL_SUCCESS);
-
-}  
- 
      #+end_src
     
 ** Inverse of Determinant matrix
@@ -1785,6 +1779,19 @@ end function qmckl_compute_det_inv_matrix_beta_f
 
 
 *** Test
+     #+begin_src c :tangle (eval c_test) :exports none
+// Get adjoint of the slater-determinant
+
+double det_inv_matrix_alpha[det_num_alpha][walk_num][5][elec_up_num][elec_up_num];
+double det_inv_matrix_beta[det_num_beta][walk_num][5][elec_dn_num][elec_dn_num];
+
+rc = qmckl_get_det_inv_matrix_alpha(context, &(det_inv_matrix_alpha[0][0][0][0][0]));
+assert (rc == QMCKL_SUCCESS);
+
+rc = qmckl_get_det_inv_matrix_beta(context, &(det_inv_matrix_beta[0][0][0][0][0]));
+assert (rc == QMCKL_SUCCESS);
+
+     #+end_src
 
 * End of files                                                     :noexport:
 

org/qmckl_local_energy.org

@@ -135,7 +135,7 @@ int main() {
 
   The following arrays are stored in the context:
 
-  ||
+  |   |
 
   Computed data:
   
@@ -518,6 +518,202 @@ end function qmckl_compute_kinetic_energy_f
     #+end_src
     
 *** Test
+     #+begin_src c :tangle (eval c_test) :exports none
+
+#define walk_num chbrclf_walk_num
+#define elec_num chbrclf_elec_num
+#define shell_num chbrclf_shell_num
+#define ao_num chbrclf_ao_num
+
+int64_t elec_up_num   = chbrclf_elec_up_num;
+int64_t elec_dn_num   = chbrclf_elec_dn_num;
+double* elec_coord    = &(chbrclf_elec_coord[0][0][0]);
+const int64_t   nucl_num      = chbrclf_nucl_num;
+const double*   nucl_charge   = chbrclf_charge;
+const double*   nucl_coord    = &(chbrclf_nucl_coord[0][0]);
+
+rc = qmckl_set_electron_num (context, elec_up_num, elec_dn_num);  
+assert (rc == QMCKL_SUCCESS);
+
+rc = qmckl_set_electron_walk_num (context, walk_num);
+assert (rc == QMCKL_SUCCESS);
+
+assert(qmckl_electron_provided(context));
+
+rc = qmckl_set_electron_coord (context, 'N', elec_coord);                                     
+assert(rc == QMCKL_SUCCESS);
+
+rc = qmckl_set_nucleus_num (context, nucl_num);
+assert(rc == QMCKL_SUCCESS);
+
+rc = qmckl_set_nucleus_coord (context, 'T', &(nucl_coord[0]));
+assert(rc == QMCKL_SUCCESS);
+
+rc = qmckl_set_nucleus_charge(context, nucl_charge);
+assert(rc == QMCKL_SUCCESS);
+
+assert(qmckl_nucleus_provided(context));
+
+const int64_t *  nucleus_index     =  &(chbrclf_basis_nucleus_index[0]);
+const int64_t *  nucleus_shell_num =  &(chbrclf_basis_nucleus_shell_num[0]);
+const int32_t *  shell_ang_mom     =  &(chbrclf_basis_shell_ang_mom[0]);
+const int64_t *  shell_prim_num    =  &(chbrclf_basis_shell_prim_num[0]);
+const int64_t *  shell_prim_index  =  &(chbrclf_basis_shell_prim_index[0]);
+const double  *  shell_factor      =  &(chbrclf_basis_shell_factor[0]);
+const double  *  exponent          =  &(chbrclf_basis_exponent[0]);
+const double  *  coefficient       =  &(chbrclf_basis_coefficient[0]);
+const double  *  prim_factor       =  &(chbrclf_basis_prim_factor[0]);
+const double  *  ao_factor         =  &(chbrclf_basis_ao_factor[0]);
+
+const char typ = 'G';
+
+assert(!qmckl_ao_basis_provided(context));
+
+rc = qmckl_set_ao_basis_type (context, typ);
+assert(rc == QMCKL_SUCCESS);
+assert(!qmckl_ao_basis_provided(context));
+
+rc = qmckl_set_ao_basis_shell_num (context, chbrclf_shell_num);
+assert(rc == QMCKL_SUCCESS);
+assert(!qmckl_ao_basis_provided(context));
+
+rc = qmckl_set_ao_basis_prim_num (context, chbrclf_prim_num);
+assert(rc == QMCKL_SUCCESS);
+assert(!qmckl_ao_basis_provided(context));
+
+rc = qmckl_set_ao_basis_nucleus_index (context, nucleus_index);
+assert(rc == QMCKL_SUCCESS);
+assert(!qmckl_ao_basis_provided(context));
+
+rc = qmckl_set_ao_basis_nucleus_shell_num (context, nucleus_shell_num);
+assert(rc == QMCKL_SUCCESS);
+assert(!qmckl_ao_basis_provided(context));
+
+rc = qmckl_set_ao_basis_shell_ang_mom (context, shell_ang_mom);
+assert(rc == QMCKL_SUCCESS);
+assert(!qmckl_ao_basis_provided(context));
+
+rc = qmckl_set_ao_basis_shell_factor  (context, shell_factor);
+assert(rc == QMCKL_SUCCESS);
+assert(!qmckl_ao_basis_provided(context));
+
+rc = qmckl_set_ao_basis_shell_prim_num (context, shell_prim_num);
+assert(rc == QMCKL_SUCCESS);
+assert(!qmckl_ao_basis_provided(context));
+
+rc = qmckl_set_ao_basis_shell_prim_index (context, shell_prim_index);
+assert(rc == QMCKL_SUCCESS);
+assert(!qmckl_ao_basis_provided(context));
+
+rc = qmckl_set_ao_basis_exponent      (context, exponent);
+assert(rc == QMCKL_SUCCESS);
+assert(!qmckl_ao_basis_provided(context));
+
+rc = qmckl_set_ao_basis_coefficient   (context, coefficient);
+assert(rc == QMCKL_SUCCESS);
+assert(!qmckl_ao_basis_provided(context));
+
+rc = qmckl_set_ao_basis_prim_factor (context, prim_factor);
+assert(rc == QMCKL_SUCCESS);
+
+rc = qmckl_set_ao_basis_ao_num(context, chbrclf_ao_num);
+assert(rc == QMCKL_SUCCESS);
+
+rc = qmckl_set_ao_basis_ao_factor (context, ao_factor);
+assert(rc == QMCKL_SUCCESS);
+
+assert(qmckl_ao_basis_provided(context));
+
+
+double ao_vgl[5][walk_num][elec_num][chbrclf_ao_num];
+
+rc = qmckl_get_ao_vgl(context, &(ao_vgl[0][0][0][0]));
+assert (rc == QMCKL_SUCCESS);
+
+/* Set up MO data */
+rc = qmckl_set_mo_basis_type(context, typ);
+assert (rc == QMCKL_SUCCESS);
+
+const int64_t mo_num = chbrclf_mo_num;
+rc = qmckl_set_mo_basis_mo_num(context, mo_num);
+assert (rc == QMCKL_SUCCESS);
+
+const double  * mo_coefficient          =  &(chbrclf_mo_coef[0]);
+
+rc = qmckl_set_mo_basis_coefficient(context, mo_coefficient);
+assert (rc == QMCKL_SUCCESS);
+
+assert(qmckl_mo_basis_provided(context));
+
+double mo_vgl[5][elec_num][chbrclf_mo_num];
+rc = qmckl_get_mo_basis_vgl(context, &(mo_vgl[0][0][0]));
+assert (rc == QMCKL_SUCCESS);
+
+/* Set up determinant data */
+
+const int64_t det_num_alpha = 1;
+const int64_t det_num_beta  = 1;
+int64_t mo_index_alpha[det_num_alpha][walk_num][elec_up_num];
+int64_t mo_index_beta[det_num_alpha][walk_num][elec_dn_num];
+
+int i, j, k;
+for(k = 0; k < det_num_alpha; ++k)
+  for(i = 0; i < walk_num; ++i)
+    for(j = 0; j < elec_up_num; ++j)
+      mo_index_alpha[k][i][j] = j + 1;
+for(k = 0; k < det_num_beta; ++k)
+  for(i = 0; i < walk_num; ++i)
+    for(j = 0; j < elec_up_num; ++j)
+      mo_index_beta[k][i][j] = j + 1;
+
+rc = qmckl_set_determinant_type (context, typ);
+assert(rc == QMCKL_SUCCESS);
+
+rc = qmckl_set_determinant_walk_num (context, walk_num);
+assert (rc == QMCKL_SUCCESS);
+
+rc = qmckl_set_determinant_det_num_alpha (context, det_num_alpha);
+assert (rc == QMCKL_SUCCESS);
+
+rc = qmckl_set_determinant_det_num_beta (context, det_num_beta);
+assert (rc == QMCKL_SUCCESS);
+
+rc = qmckl_set_determinant_mo_index_alpha (context, &(mo_index_alpha[0][0][0]));
+assert (rc == QMCKL_SUCCESS);
+
+rc = qmckl_set_determinant_mo_index_beta (context, &(mo_index_beta[0][0][0]));
+assert (rc == QMCKL_SUCCESS);
+
+// Get alpha determinant
+
+double det_vgl_alpha[det_num_alpha][walk_num][5][elec_up_num][elec_up_num];
+double det_vgl_beta[det_num_beta][walk_num][5][elec_dn_num][elec_dn_num];
+
+rc = qmckl_get_det_vgl_alpha(context, &(det_vgl_alpha[0][0][0][0][0]));
+assert (rc == QMCKL_SUCCESS);
+
+rc = qmckl_get_det_vgl_beta(context, &(det_vgl_beta[0][0][0][0][0]));
+assert (rc == QMCKL_SUCCESS);
+
+// Get adjoint of the slater-determinant
+
+double det_inv_matrix_alpha[det_num_alpha][walk_num][5][elec_up_num][elec_up_num];
+double det_inv_matrix_beta[det_num_beta][walk_num][5][elec_dn_num][elec_dn_num];
+
+rc = qmckl_get_det_inv_matrix_alpha(context, &(det_inv_matrix_alpha[0][0][0][0][0]));
+assert (rc == QMCKL_SUCCESS);
+
+rc = qmckl_get_det_inv_matrix_beta(context, &(det_inv_matrix_beta[0][0][0][0][0]));
+assert (rc == QMCKL_SUCCESS);
+
+// Calculate the Kinetic energy
+
+double kinetic_energy[walk_num];
+
+rc = qmckl_get_kinetic_energy(context, &(kinetic_energy[0]));
+assert (rc == QMCKL_SUCCESS);
+
+     #+end_src
     
 ** Potential energy
    :PROPERTIES:
@@ -783,6 +979,16 @@ end function qmckl_compute_potential_energy_f
     #+end_src
     
 *** Test
+     #+begin_src c :tangle (eval c_test) :exports none
+// Calculate the Potential energy
+
+double potential_energy[walk_num];
+
+rc = qmckl_get_potential_energy(context, &(potential_energy[0]));
+assert (rc == QMCKL_SUCCESS);
+
+     #+end_src
+
 ** Local energy
    :PROPERTIES:
    :Name:     qmckl_compute_local_energy
@@ -1012,6 +1218,16 @@ end function qmckl_compute_local_energy_f
     #+end_src
     
 *** Test
+     #+begin_src c :tangle (eval c_test) :exports none
+// Calculate the Local energy
+
+double local_energy[walk_num];
+
+rc = qmckl_get_local_energy(context, &(local_energy[0]));
+assert (rc == QMCKL_SUCCESS);
+
+     #+end_src
+
 ** Drift vector
    :PROPERTIES:
    :Name:     qmckl_compute_drift_vector
@@ -1354,6 +1570,15 @@ end function qmckl_compute_drift_vector_f
     #+end_src
     
 *** Test
+     #+begin_src c :tangle (eval c_test) :exports none
+// Calculate the Drift vector
+
+double drift_vector[walk_num][3];
+
+rc = qmckl_get_drift_vector(context, &(drift_vector[0][0]));
+assert (rc == QMCKL_SUCCESS);
+
+     #+end_src
 * End of files                                                     :noexport:
 
   #+begin_src c :tangle (eval h_private_type)