From 0575638e5bf853c91060cdacc10ef54da8b73be3 Mon Sep 17 00:00:00 2001 From: vijay gopal chilkuri Date: Thu, 8 Jul 2021 11:49:52 +0530 Subject: [PATCH] Reinstate tests for factor_ee_deriv_e. #22 --- org/qmckl_jastrow.org | 24 ++++++++++++------------ 1 file changed, 12 insertions(+), 12 deletions(-) diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index c179ef5..79ef6bf 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -2140,18 +2140,18 @@ print(factor_ee_deriv_e) #+begin_src c :tangle (eval c_test) -///* Check if Jastrow is properly initialized */ -//assert(qmckl_jastrow_provided(context)); -// -//// calculate factor_ee_deriv_e -//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])); -// -//// 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][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][3][0]-1.5111672803213185 ) < 1.e-12); +/* Check if Jastrow is properly initialized */ +assert(qmckl_jastrow_provided(context)); + +// calculate factor_ee_deriv_e +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])); + +// 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][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][3][0]-1.5111672803213185 ) < 1.e-12); #+end_src