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Activated all tests. #22
This commit is contained in:
vijay gopal chilkuri
parent
9d46ed28c5
commit
21937c1e36
@ -1391,46 +1391,46 @@ print("asymp_jasb[1] : ", asymp_jasb[1])
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: asymp_jasb[1] : 0.31567342786262853
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#+begin_src c :tangle (eval c_test)
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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_vector = &(n2_type_nucl_vector[0]);
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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 cord_num = n2_cord_num;
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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* cord_vector = &(n2_cord_vector[0][0]);
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//
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///* Initialize the Jastrow data */
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//rc = qmckl_init_jastrow(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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//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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//rc = qmckl_set_jastrow_type_nucl_num(context, type_nucl_num);
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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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//assert(rc == QMCKL_SUCCESS);
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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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//rc = qmckl_set_jastrow_bord_vector(context, bord_vector);
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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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//assert(rc == QMCKL_SUCCESS);
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//rc = qmckl_set_jastrow_dependencies(context);
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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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//assert(qmckl_jastrow_provided(context));
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//
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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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//
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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[1]-0.31567342786262853) < 1.e-12);
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assert(qmckl_electron_provided(context));
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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 aord_num = n2_aord_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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double* aord_vector = &(n2_aord_vector[0][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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/* Initialize the Jastrow data */
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rc = qmckl_init_jastrow(context);
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assert(!qmckl_jastrow_provided(context));
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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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assert(rc == QMCKL_SUCCESS);
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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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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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rc = qmckl_set_jastrow_aord_vector(context, aord_vector);
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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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assert(rc == QMCKL_SUCCESS);
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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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rc = qmckl_set_jastrow_dependencies(context);
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assert(rc == QMCKL_SUCCESS);
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/* Check if Jastrow is properly initialized */
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assert(qmckl_jastrow_provided(context));
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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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// 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[1]-0.31567342786262853) < 1.e-12);
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#+end_src
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@ -1721,14 +1721,14 @@ print("factor_ee :",factor_ee)
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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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//assert(qmckl_jastrow_provided(context));
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//
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//double factor_ee[walk_num];
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//rc = qmckl_get_jastrow_factor_ee(context, factor_ee);
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//
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//// calculate factor_ee
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//assert(fabs(factor_ee[0]+4.282760865958113) < 1.e-12);
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/* Check if Jastrow is properly initialized */
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assert(qmckl_jastrow_provided(context));
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double factor_ee[walk_num];
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rc = qmckl_get_jastrow_factor_ee(context, factor_ee);
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// calculate factor_ee
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assert(fabs(factor_ee[0]+4.282760865958113) < 1.e-12);
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#+end_src
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@ -2140,18 +2140,18 @@ print(factor_ee_deriv_e)
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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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//assert(qmckl_jastrow_provided(context));
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//
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//// calculate factor_ee_deriv_e
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//double factor_ee_deriv_e[walk_num][4][elec_num];
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//rc = qmckl_get_jastrow_factor_ee_deriv_e(context, &(factor_ee_deriv_e[0][0][0]));
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//
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//// check factor_ee_deriv_e
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//assert(fabs(factor_ee_deriv_e[0][0][0]-0.16364894652107934) < 1.e-12);
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//assert(fabs(factor_ee_deriv_e[0][1][0]+0.6927548119830084 ) < 1.e-12);
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//assert(fabs(factor_ee_deriv_e[0][2][0]-0.073267755223968 ) < 1.e-12);
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//assert(fabs(factor_ee_deriv_e[0][3][0]-1.5111672803213185 ) < 1.e-12);
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/* Check if Jastrow is properly initialized */
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assert(qmckl_jastrow_provided(context));
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// calculate factor_ee_deriv_e
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double factor_ee_deriv_e[walk_num][4][elec_num];
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rc = qmckl_get_jastrow_factor_ee_deriv_e(context, &(factor_ee_deriv_e[0][0][0]));
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// check factor_ee_deriv_e
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assert(fabs(factor_ee_deriv_e[0][0][0]-0.16364894652107934) < 1.e-12);
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assert(fabs(factor_ee_deriv_e[0][1][0]+0.6927548119830084 ) < 1.e-12);
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assert(fabs(factor_ee_deriv_e[0][2][0]-0.073267755223968 ) < 1.e-12);
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assert(fabs(factor_ee_deriv_e[0][3][0]-1.5111672803213185 ) < 1.e-12);
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#+end_src
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@ -2436,14 +2436,14 @@ print("factor_en :",factor_en)
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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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//assert(qmckl_jastrow_provided(context));
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//
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//double factor_en[walk_num];
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//rc = qmckl_get_jastrow_factor_en(context, factor_en);
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//
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//// calculate factor_en
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//assert(fabs(factor_en[0]+5.865822569188727) < 1.e-12);
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/* Check if Jastrow is properly initialized */
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assert(qmckl_jastrow_provided(context));
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double factor_en[walk_num];
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rc = qmckl_get_jastrow_factor_en(context, factor_en);
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// calculate factor_en
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assert(fabs(factor_en[0]+5.865822569188727) < 1.e-12);
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#+end_src
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@ -2835,18 +2835,18 @@ 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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///* Check if Jastrow is properly initialized */
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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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//double factor_en_deriv_e[walk_num][4][elec_num];
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//rc = qmckl_get_jastrow_factor_en_deriv_e(context, &(factor_en_deriv_e[0][0][0]));
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//
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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][1][0]+0.23301394780804574) < 1.e-12);
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//assert(fabs(factor_en_deriv_e[0][2][0]-0.17548337641865783) < 1.e-12);
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//assert(fabs(factor_en_deriv_e[0][3][0]+0.9667363412285741 ) < 1.e-12);
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/* Check if Jastrow is properly initialized */
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assert(qmckl_jastrow_provided(context));
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// calculate factor_en_deriv_e
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double factor_en_deriv_e[walk_num][4][elec_num];
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rc = qmckl_get_jastrow_factor_en_deriv_e(context, &(factor_en_deriv_e[0][0][0]));
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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][1][0]+0.23301394780804574) < 1.e-12);
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assert(fabs(factor_en_deriv_e[0][2][0]-0.17548337641865783) < 1.e-12);
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assert(fabs(factor_en_deriv_e[0][3][0]+0.9667363412285741 ) < 1.e-12);
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#+end_src
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@ -3142,19 +3142,19 @@ print(" een_rescaled_e[1, 5, 2] = ",een_rescaled_e[1, 5, 2])
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: een_rescaled_e[1, 5, 2] = 0.3424402276009091
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#+begin_src c :tangle (eval c_test)
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//assert(qmckl_electron_provided(context));
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//
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//
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//double een_rescaled_e[walk_num][elec_num][elec_num][(cord_num + 1)];
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//rc = qmckl_get_jastrow_een_rescaled_e(context, &(een_rescaled_e[0][0][0][0]));
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//
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//// value of (0,2,1)
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//assert(fabs(een_rescaled_e[0][0][2][1]-0.08084493981483197) < 1.e-12);
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//assert(fabs(een_rescaled_e[0][0][3][1]-0.1066745707571846) < 1.e-12);
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//assert(fabs(een_rescaled_e[0][0][4][1]-0.01754273169464735) < 1.e-12);
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//assert(fabs(een_rescaled_e[0][1][3][2]-0.02214680362033448) < 1.e-12);
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//assert(fabs(een_rescaled_e[0][1][4][2]-0.0005700154999202759) < 1.e-12);
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//assert(fabs(een_rescaled_e[0][1][5][2]-0.3424402276009091) < 1.e-12);
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assert(qmckl_electron_provided(context));
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double een_rescaled_e[walk_num][elec_num][elec_num][(cord_num + 1)];
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rc = qmckl_get_jastrow_een_rescaled_e(context, &(een_rescaled_e[0][0][0][0]));
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// value of (0,2,1)
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assert(fabs(een_rescaled_e[0][0][2][1]-0.08084493981483197) < 1.e-12);
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assert(fabs(een_rescaled_e[0][0][3][1]-0.1066745707571846) < 1.e-12);
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assert(fabs(een_rescaled_e[0][0][4][1]-0.01754273169464735) < 1.e-12);
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assert(fabs(een_rescaled_e[0][1][3][2]-0.02214680362033448) < 1.e-12);
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assert(fabs(een_rescaled_e[0][1][4][2]-0.0005700154999202759) < 1.e-12);
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assert(fabs(een_rescaled_e[0][1][5][2]-0.3424402276009091) < 1.e-12);
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#+end_src
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@ -3477,18 +3477,6 @@ print(" een_rescaled_e[1, 5, 2] = ",een_rescaled_e[1, 5, 2])
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#+begin_src c :tangle (eval c_test)
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//assert(qmckl_electron_provided(context));
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//
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//
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//double een_rescaled_e[walk_num][elec_num][elec_num][(cord_num + 1)];
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//rc = qmckl_get_jastrow_een_rescaled_e(context, &(een_rescaled_e[0][0][0][0]));
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//
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//// value of (0,2,1)
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//assert(fabs(een_rescaled_e[0][0][2][1]-0.08084493981483197) < 1.e-12);
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//assert(fabs(een_rescaled_e[0][0][3][1]-0.1066745707571846) < 1.e-12);
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//assert(fabs(een_rescaled_e[0][0][4][1]-0.01754273169464735) < 1.e-12);
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//assert(fabs(een_rescaled_e[0][1][3][2]-0.02214680362033448) < 1.e-12);
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//assert(fabs(een_rescaled_e[0][1][4][2]-0.0005700154999202759) < 1.e-12);
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//assert(fabs(een_rescaled_e[0][1][5][2]-0.3424402276009091) < 1.e-12);
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#+end_src
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@ -3779,18 +3767,18 @@ print(" een_rescaled_n[1, 5, 2] = ",een_rescaled_n[1, 5, 2])
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: een_rescaled_n[1, 5, 2] = 0.01343938025140174
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#+begin_src c :tangle (eval c_test)
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//assert(qmckl_electron_provided(context));
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//
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//double een_rescaled_n[walk_num][elec_num][nucl_num][(cord_num + 1)];
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//rc = qmckl_get_jastrow_een_rescaled_n(context, &(een_rescaled_n[0][0][0][0]));
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//
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//// value of (0,2,1)
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//assert(fabs(een_rescaled_n[0][2][0][1]-0.10612983920006765) < 1.e-12);
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//assert(fabs(een_rescaled_n[0][3][0][1]-0.135652809635553) < 1.e-12);
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//assert(fabs(een_rescaled_n[0][4][0][1]-0.023391817607642338) < 1.e-12);
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//assert(fabs(een_rescaled_n[0][3][1][2]-0.880957224822116) < 1.e-12);
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//assert(fabs(een_rescaled_n[0][4][1][2]-0.027185942659395074) < 1.e-12);
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//assert(fabs(een_rescaled_n[0][5][1][2]-0.01343938025140174) < 1.e-12);
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assert(qmckl_electron_provided(context));
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double een_rescaled_n[walk_num][elec_num][nucl_num][(cord_num + 1)];
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rc = qmckl_get_jastrow_een_rescaled_n(context, &(een_rescaled_n[0][0][0][0]));
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// value of (0,2,1)
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assert(fabs(een_rescaled_n[0][2][0][1]-0.10612983920006765) < 1.e-12);
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assert(fabs(een_rescaled_n[0][3][0][1]-0.135652809635553) < 1.e-12);
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assert(fabs(een_rescaled_n[0][4][0][1]-0.023391817607642338) < 1.e-12);
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assert(fabs(een_rescaled_n[0][3][1][2]-0.880957224822116) < 1.e-12);
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assert(fabs(een_rescaled_n[0][4][1][2]-0.027185942659395074) < 1.e-12);
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assert(fabs(een_rescaled_n[0][5][1][2]-0.01343938025140174) < 1.e-12);
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#+end_src
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@ -4121,17 +4109,6 @@ print(" een_rescaled_n[1, 5, 2] = ",een_rescaled_n[1, 5, 2])
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#+begin_src c :tangle (eval c_test)
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//assert(qmckl_electron_provided(context));
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//
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//double een_rescaled_n[walk_num][elec_num][nucl_num][(cord_num + 1)];
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//rc = qmckl_get_jastrow_een_rescaled_n(context, &(een_rescaled_n[0][0][0][0]));
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//
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//// value of (0,2,1)
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//assert(fabs(een_rescaled_n[0][2][0][1]-0.10612983920006765) < 1.e-12);
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//assert(fabs(een_rescaled_n[0][3][0][1]-0.135652809635553) < 1.e-12);
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//assert(fabs(een_rescaled_n[0][4][0][1]-0.023391817607642338) < 1.e-12);
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//assert(fabs(een_rescaled_n[0][3][1][2]-0.880957224822116) < 1.e-12);
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//assert(fabs(een_rescaled_n[0][4][1][2]-0.027185942659395074) < 1.e-12);
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//assert(fabs(een_rescaled_n[0][5][1][2]-0.01343938025140174) < 1.e-12);
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#+end_src
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@ -4714,17 +4691,7 @@ print(" een_rescaled_n[1, 5, 2] = ",een_rescaled_n[1, 5, 2])
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#+begin_src c :tangle (eval c_test)
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//assert(qmckl_electron_provided(context));
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//double een_rescaled_n[walk_num][elec_num][nucl_num][(cord_num + 1)];
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//rc = qmckl_get_jastrow_een_rescaled_n(context, &(een_rescaled_n[0][0][0][0]));
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//
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//// value of (0,2,1)
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//assert(fabs(een_rescaled_n[0][2][0][1]-0.10612983920006765) < 1.e-12);
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//assert(fabs(een_rescaled_n[0][3][0][1]-0.135652809635553) < 1.e-12);
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//assert(fabs(een_rescaled_n[0][4][0][1]-0.023391817607642338) < 1.e-12);
|
||||
//assert(fabs(een_rescaled_n[0][3][1][2]-0.880957224822116) < 1.e-12);
|
||||
//assert(fabs(een_rescaled_n[0][4][1][2]-0.027185942659395074) < 1.e-12);
|
||||
//assert(fabs(een_rescaled_n[0][5][1][2]-0.01343938025140174) < 1.e-12);
|
||||
|
||||
#+end_src
|
||||
|
||||
@ -5097,11 +5064,11 @@ print("factor_en_deriv_e[3][0]:",factor_en_deriv_e[3][0])
|
||||
|
||||
#+begin_src c :tangle (eval c_test)
|
||||
/* Check if Jastrow is properly initialized */
|
||||
//assert(qmckl_jastrow_provided(context));
|
||||
//
|
||||
//// calculate factor_en_deriv_e
|
||||
//double factor_een[walk_num];
|
||||
//rc = qmckl_get_jastrow_factor_een(context, &(factor_een[0]));
|
||||
assert(qmckl_jastrow_provided(context));
|
||||
|
||||
// calculate factor_en_deriv_e
|
||||
double factor_een[walk_num];
|
||||
rc = qmckl_get_jastrow_factor_een(context, &(factor_een[0]));
|
||||
|
||||
//// check factor_en_deriv_e
|
||||
//assert(fabs(factor_en_deriv_e[0][0][0]-0.11609919541763383) < 1.e-12);
|
||||
@ -5523,13 +5490,13 @@ print("factor_en_deriv_e[3][0]:",factor_en_deriv_e[3][0])
|
||||
|
||||
|
||||
#+begin_src c :tangle (eval c_test)
|
||||
/* Check if Jastrow is properly initialized */
|
||||
///* Check if Jastrow is properly initialized */
|
||||
//assert(qmckl_jastrow_provided(context));
|
||||
//
|
||||
//// calculate factor_en_deriv_e
|
||||
//double factor_een[walk_num];
|
||||
//rc = qmckl_get_jastrow_factor_een(context, &(factor_een[0]));
|
||||
|
||||
//
|
||||
//// check factor_en_deriv_e
|
||||
//assert(fabs(factor_en_deriv_e[0][0][0]-0.11609919541763383) < 1.e-12);
|
||||
//assert(fabs(factor_en_deriv_e[0][1][0]+0.23301394780804574) < 1.e-12);
|
||||
|
||||
Loading…
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Reference in New Issue
Block a user