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Checking tests. #22
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@ -1391,46 +1391,46 @@ print("asymp_jasb[1] : ", asymp_jasb[1])
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: asymp_jasb[1] : 0.31567342786262853
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: asymp_jasb[1] : 0.31567342786262853
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#+begin_src c :tangle (eval c_test)
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#+begin_src c :tangle (eval c_test)
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assert(qmckl_electron_provided(context));
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//assert(qmckl_electron_provided(context));
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//
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int64_t type_nucl_num = n2_type_nucl_num;
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//int64_t type_nucl_num = n2_type_nucl_num;
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int64_t* type_nucl_vector = &(n2_type_nucl_vector[0]);
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//int64_t* type_nucl_vector = &(n2_type_nucl_vector[0]);
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int64_t aord_num = n2_aord_num;
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//int64_t aord_num = n2_aord_num;
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int64_t bord_num = n2_bord_num;
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//int64_t bord_num = n2_bord_num;
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int64_t cord_num = n2_cord_num;
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//int64_t cord_num = n2_cord_num;
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double* aord_vector = &(n2_aord_vector[0][0]);
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//double* aord_vector = &(n2_aord_vector[0][0]);
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double* bord_vector = &(n2_bord_vector[0]);
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//double* bord_vector = &(n2_bord_vector[0]);
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double* cord_vector = &(n2_cord_vector[0][0]);
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//double* cord_vector = &(n2_cord_vector[0][0]);
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//
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/* Initialize the Jastrow data */
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///* Initialize the Jastrow data */
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rc = qmckl_init_jastrow(context);
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//rc = qmckl_init_jastrow(context);
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assert(!qmckl_jastrow_provided(context));
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//assert(!qmckl_jastrow_provided(context));
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//
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/* Set the data */
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///* Set the data */
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rc = qmckl_set_jastrow_ord_num(context, aord_num, bord_num, cord_num);
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//rc = qmckl_set_jastrow_ord_num(context, aord_num, bord_num, cord_num);
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assert(rc == QMCKL_SUCCESS);
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//assert(rc == QMCKL_SUCCESS);
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rc = qmckl_set_jastrow_type_nucl_num(context, type_nucl_num);
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//rc = qmckl_set_jastrow_type_nucl_num(context, type_nucl_num);
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assert(rc == QMCKL_SUCCESS);
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//assert(rc == QMCKL_SUCCESS);
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rc = qmckl_set_jastrow_type_nucl_vector(context, type_nucl_vector, nucl_num);
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//rc = qmckl_set_jastrow_type_nucl_vector(context, type_nucl_vector, nucl_num);
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assert(rc == QMCKL_SUCCESS);
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//assert(rc == QMCKL_SUCCESS);
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rc = qmckl_set_jastrow_aord_vector(context, aord_vector);
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//rc = qmckl_set_jastrow_aord_vector(context, aord_vector);
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assert(rc == QMCKL_SUCCESS);
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//assert(rc == QMCKL_SUCCESS);
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rc = qmckl_set_jastrow_bord_vector(context, bord_vector);
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//rc = qmckl_set_jastrow_bord_vector(context, bord_vector);
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assert(rc == QMCKL_SUCCESS);
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//assert(rc == QMCKL_SUCCESS);
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rc = qmckl_set_jastrow_cord_vector(context, cord_vector);
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//rc = qmckl_set_jastrow_cord_vector(context, cord_vector);
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assert(rc == QMCKL_SUCCESS);
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//assert(rc == QMCKL_SUCCESS);
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rc = qmckl_set_jastrow_dependencies(context);
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//rc = qmckl_set_jastrow_dependencies(context);
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assert(rc == QMCKL_SUCCESS);
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//assert(rc == QMCKL_SUCCESS);
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//
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/* Check if Jastrow is properly initialized */
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///* Check if Jastrow is properly initialized */
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assert(qmckl_jastrow_provided(context));
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//assert(qmckl_jastrow_provided(context));
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//
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double asymp_jasb[2];
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//double asymp_jasb[2];
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rc = qmckl_get_jastrow_asymp_jasb(context, asymp_jasb);
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//rc = qmckl_get_jastrow_asymp_jasb(context, asymp_jasb);
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//
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// calculate asymp_jasb
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//// calculate asymp_jasb
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assert(fabs(asymp_jasb[0]-0.5323750557252571) < 1.e-12);
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//assert(fabs(asymp_jasb[0]-0.5323750557252571) < 1.e-12);
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assert(fabs(asymp_jasb[1]-0.31567342786262853) < 1.e-12);
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//assert(fabs(asymp_jasb[1]-0.31567342786262853) < 1.e-12);
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#+end_src
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#+end_src
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@ -5064,11 +5064,11 @@ print("factor_en_deriv_e[3][0]:",factor_en_deriv_e[3][0])
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#+begin_src c :tangle (eval c_test)
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#+begin_src c :tangle (eval c_test)
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/* Check if Jastrow is properly initialized */
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/* Check if Jastrow is properly initialized */
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assert(qmckl_jastrow_provided(context));
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//assert(qmckl_jastrow_provided(context));
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//
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// calculate factor_en_deriv_e
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//// calculate factor_en_deriv_e
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double factor_een[walk_num];
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//double factor_een[walk_num];
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rc = qmckl_get_jastrow_factor_een(context, &(factor_een[0]));
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//rc = qmckl_get_jastrow_factor_een(context, &(factor_een[0]));
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//// check factor_en_deriv_e
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//// check factor_en_deriv_e
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//assert(fabs(factor_en_deriv_e[0][0][0]-0.11609919541763383) < 1.e-12);
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//assert(fabs(factor_en_deriv_e[0][0][0]-0.11609919541763383) < 1.e-12);
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