Working on tests for determinants.#41

org/qmckl_determinant.org

@@ -594,7 +594,6 @@ qmckl_exit_code qmckl_get_det_vgl_beta(qmckl_context context, double * const det
 }
     #+end_src
 
-     
 *** Provide
 
     #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
@@ -793,15 +792,15 @@ qmckl_exit_code qmckl_provide_det_vgl_beta(qmckl_context context) {
    :END:
 
     #+NAME: qmckl_compute_det_vgl_alpha_args
-   | ~qmckl_context~ | ~context~                                                   | in  | Global state                              |
+   | ~qmckl_context~ | ~context~                                                         | in  | Global state                              |
-   | ~int64_t~       | ~det_num_alpha~                                             | in  | Number of determinants                    |
+   | ~int64_t~       | ~det_num_alpha~                                                   | in  | Number of determinants                    |
-   | ~int64_t~       | ~walk_num~                                                  | in  | Number of walkers                         |
+   | ~int64_t~       | ~walk_num~                                                        | in  | Number of walkers                         |
-   | ~int64_t~       | ~alpha_num~                                                 | in  | Number of electrons                       |
+   | ~int64_t~       | ~alpha_num~                                                       | in  | Number of electrons                       |
-   | ~int64_t~       | ~beta_num~                                             | in  | Number of electrons                       |
+   | ~int64_t~       | ~beta_num~                                                        | in  | Number of electrons                       |
-   | ~int64_t~       | ~elec_num~                                             | in  | Number of electrons                       |
+   | ~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_index_alpha[det_num_alpha][walk_num][alpha_num]~              | in  | MO indices for electrons                  |
-   | ~int64_t~       | ~mo_num~                                                    | in  | Number of MOs                             |
+   | ~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][walk_num][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
@@ -1079,6 +1078,196 @@ 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
+#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);
+
+// Test overlap of MO
+//double point_x[10];
+//double point_y[10];
+//double point_z[10];
+//int32_t npoints=10;
+//// obtain points
+//double dr = 20./(npoints-1);
+//double dr3 = dr*dr*dr;
+//
+//for (int i=0;i<npoints;++i) {
+//  point_x[i] = -10. + dr*i;
+//  point_y[i] = -10. + dr*i;
+//  point_z[i] = -10. + dr*i;
+//}
+//
+//double ovlmo1 = 0.0;
+//// Calculate overlap
+//for (int i=0;i<npoints;++i) {
+//  fflush(stdout);
+//  for (int j=0;j<npoints;++j) {
+//  printf(" .. ");
+//    for (int k=0;k<npoints;++k) {
+//  printf(" . ");
+//      // Set point
+//      elec_coord[0] = point_x[i];
+//      elec_coord[1] = point_y[j];
+//      elec_coord[2] = point_z[k];
+//      rc = qmckl_set_electron_coord (context, 'N', elec_coord);                                     
+//      assert(rc == QMCKL_SUCCESS);
+//
+//      // Calculate value of MO (1st electron)
+//      double mo_vgl[5][walk_num][elec_num][chbrclf_mo_num];
+//      rc = qmckl_get_mo_basis_vgl(context, &(mo_vgl[0][0][0][0]));
+//      assert (rc == QMCKL_SUCCESS);
+//      ovlmo1 += mo_vgl[0][0][0][0]*mo_vgl[0][0][0][0]*dr3;
+//    }
+//  }
+//}
+//printf("OVL MO1 = %10.15f\n",ovlmo1);
+
+
+printf("\n");
+printf(" mo_vgl mo_vgl[0][26][219] %25.15e\n", mo_vgl[0][2][3]);
+printf(" mo_vgl mo_vgl[1][26][219] %25.15e\n", mo_vgl[1][2][3]);
+printf(" mo_vgl mo_vgl[0][26][220] %25.15e\n", mo_vgl[0][2][3]);
+printf(" mo_vgl mo_vgl[1][26][220] %25.15e\n", mo_vgl[1][2][3]);
+printf(" mo_vgl mo_vgl[0][26][221] %25.15e\n", mo_vgl[0][2][3]);
+printf(" mo_vgl mo_vgl[1][26][221] %25.15e\n", mo_vgl[1][2][3]);
+printf(" mo_vgl mo_vgl[0][26][222] %25.15e\n", mo_vgl[0][2][3]);
+printf(" mo_vgl mo_vgl[1][26][222] %25.15e\n", mo_vgl[1][2][3]);
+printf(" mo_vgl mo_vgl[0][26][223] %25.15e\n", mo_vgl[0][2][3]);
+printf(" mo_vgl mo_vgl[1][26][223] %25.15e\n", mo_vgl[1][2][3]);
+printf(" mo_vgl mo_vgl[0][26][224] %25.15e\n", mo_vgl[0][2][3]);
+printf(" mo_vgl mo_vgl[1][26][224] %25.15e\n", mo_vgl[1][2][3]);
+printf("\n");
+}  
+ 
+     #+end_src
+    
 ** Inverse of Determinant matrix
    :PROPERTIES:
    :Name:     qmckl_compute_det_inv_matrix