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Reinstated tests for factor_en_deriv_e. #22

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This commit is contained in:
vijay gopal chilkuri 2021-07-08 12:07:13 +05:30
parent 2cd5a31cba
commit c8aef0d9ac
1 changed files with 12 additions and 12 deletions
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org/qmckl_jastrow.org
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@ -2835,18 +2835,18 @@ 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_en_deriv_e[walk_num][4][elec_num];
//rc = qmckl_get_jastrow_factor_en_deriv_e(context, &(factor_en_deriv_e[0][0][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);
//assert(fabs(factor_en_deriv_e[0][2][0]-0.17548337641865783) < 1.e-12);
//assert(fabs(factor_en_deriv_e[0][3][0]+0.9667363412285741 ) < 1.e-12);
/* Check if Jastrow is properly initialized */
assert(qmckl_jastrow_provided(context));
// calculate factor_en_deriv_e
double factor_en_deriv_e[walk_num][4][elec_num];
rc = qmckl_get_jastrow_factor_en_deriv_e(context, &(factor_en_deriv_e[0][0][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);
assert(fabs(factor_en_deriv_e[0][2][0]-0.17548337641865783) < 1.e-12);
assert(fabs(factor_en_deriv_e[0][3][0]+0.9667363412285741 ) < 1.e-12);
#+end_src