From c8aef0d9acb70c5c57378df838d8ec5b8c910922 Mon Sep 17 00:00:00 2001 From: vijay gopal chilkuri Date: Thu, 8 Jul 2021 12:07:13 +0530 Subject: [PATCH] Reinstated tests for factor_en_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 6f719f7..427e6cd 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -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