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Reinstate tests for factor_ee_deriv_e. #22

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vijay gopal chilkuri 2021-07-08 11:49:52 +05:30
parent 0342449621
commit 0575638e5b
1 changed files with 12 additions and 12 deletions
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24
org/qmckl_jastrow.org
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@ -2140,18 +2140,18 @@ print(factor_ee_deriv_e)
#+begin_src c :tangle (eval c_test) #+begin_src c :tangle (eval c_test)
///* Check if Jastrow is properly initialized */ /* Check if Jastrow is properly initialized */
//assert(qmckl_jastrow_provided(context)); assert(qmckl_jastrow_provided(context));
//
//// calculate factor_ee_deriv_e // calculate factor_ee_deriv_e
//double factor_ee_deriv_e[walk_num][4][elec_num]; double factor_ee_deriv_e[walk_num][4][elec_num];
//rc = qmckl_get_jastrow_factor_ee_deriv_e(context, &(factor_ee_deriv_e[0][0][0])); rc = qmckl_get_jastrow_factor_ee_deriv_e(context, &(factor_ee_deriv_e[0][0][0]));
//
//// check factor_ee_deriv_e // check factor_ee_deriv_e
//assert(fabs(factor_ee_deriv_e[0][0][0]-0.16364894652107934) < 1.e-12); assert(fabs(factor_ee_deriv_e[0][0][0]-0.16364894652107934) < 1.e-12);
//assert(fabs(factor_ee_deriv_e[0][1][0]+0.6927548119830084 ) < 1.e-12); assert(fabs(factor_ee_deriv_e[0][1][0]+0.6927548119830084 ) < 1.e-12);
//assert(fabs(factor_ee_deriv_e[0][2][0]-0.073267755223968 ) < 1.e-12); assert(fabs(factor_ee_deriv_e[0][2][0]-0.073267755223968 ) < 1.e-12);
//assert(fabs(factor_ee_deriv_e[0][3][0]-1.5111672803213185 ) < 1.e-12); assert(fabs(factor_ee_deriv_e[0][3][0]-1.5111672803213185 ) < 1.e-12);
#+end_src #+end_src