From 54e1b2af31ba8ba11aadb69e34d4c403f3d5a5a1 Mon Sep 17 00:00:00 2001 From: v1j4y Date: Tue, 21 Sep 2021 12:05:03 +0200 Subject: [PATCH] Working on remaining tests. --- org/qmckl_jastrow.org | 32 ++++++++++++++++++++++++++++---- 1 file changed, 28 insertions(+), 4 deletions(-) diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index 05c66ba..b60e4a0 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -4090,7 +4090,24 @@ print(" een_rescaled_n[1, 5, 2] = ",een_rescaled_n[1, 5, 2]) : een_rescaled_n[1, 5, 2] = 0.01343938025140174 #+begin_src c :tangle (eval c_test) -//assert(qmckl_electron_provided(context)); +assert(qmckl_electron_provided(context)); + +double een_rescaled_n_deriv_e[walk_num][elec_num][4][nucl_num][(cord_num + 1)]; +rc = qmckl_get_jastrow_een_rescaled_n_deriv_e(context, &(een_rescaled_n_deriv_e[0][0][0][0][0])); + +//printf(" 0 2 0 1 %10.16f\n",een_rescaled_n_deriv_e[0][2][0][0][1]); +//printf(" 0 3 0 1 %10.16f\n",een_rescaled_n_deriv_e[0][3][0][0][1]); +//printf(" 0 4 0 1 %10.16f\n",een_rescaled_n_deriv_e[0][4][0][0][1]); +//printf(" 0 3 1 2 %10.16f\n",een_rescaled_n_deriv_e[0][3][0][1][2]); +//printf(" 0 4 1 2 %10.16f\n",een_rescaled_n_deriv_e[0][4][0][1][2]); +//printf(" 0 5 1 2 %10.16f\n",een_rescaled_n_deriv_e[0][5][0][1][2]); +// value of (0,2,1) +//assert(fabs(een_rescaled_n_deriv_e[0][2][0][1]-0.10612983920006765) < 1.e-12); +//assert(fabs(een_rescaled_n_deriv_e[0][3][0][1]-0.135652809635553) < 1.e-12); +//assert(fabs(een_rescaled_n_deriv_e[0][4][0][1]-0.023391817607642338) < 1.e-12); +//assert(fabs(een_rescaled_n_deriv_e[0][3][1][2]-0.880957224822116) < 1.e-12); +//assert(fabs(een_rescaled_n_deriv_e[0][4][1][2]-0.027185942659395074) < 1.e-12); +//assert(fabs(een_rescaled_n_deriv_e[0][5][1][2]-0.01343938025140174) < 1.e-12); #+end_src @@ -5047,8 +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)); -// +assert(qmckl_jastrow_provided(context)); + +double factor_een[walk_num]; +rc = qmckl_get_jastrow_factor_een(context, &(factor_een[0])); + #+end_src @@ -5464,7 +5484,11 @@ 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 */ +/* Check if Jastrow is properly initialized */ +assert(qmckl_jastrow_provided(context)); + +double factor_een_deriv_e[walk_num][elec_num]; +rc = qmckl_get_jastrow_factor_een_deriv_e(context, &(factor_een_deriv_e[0][0])); #+end_src