From dce0d9373ed18dc97503087a97ba24f1473a3897 Mon Sep 17 00:00:00 2001 From: vijay gopal chilkuri Date: Wed, 7 Jul 2021 20:30:19 +0530 Subject: [PATCH] Part 1 test. #22 --- org/qmckl_jastrow.org | 80 +++++++++++++++++++++---------------------- 1 file changed, 40 insertions(+), 40 deletions(-) diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org index e657ce4..2bce0e4 100644 --- a/org/qmckl_jastrow.org +++ b/org/qmckl_jastrow.org @@ -1391,46 +1391,46 @@ print("asymp_jasb[1] : ", asymp_jasb[1]) : asymp_jasb[1] : 0.31567342786262853 #+begin_src c :tangle (eval c_test) -//assert(qmckl_electron_provided(context)); -// -//int64_t type_nucl_num = n2_type_nucl_num; -//int64_t* type_nucl_vector = &(n2_type_nucl_vector[0]); -//int64_t aord_num = n2_aord_num; -//int64_t bord_num = n2_bord_num; -//int64_t cord_num = n2_cord_num; -//double* aord_vector = &(n2_aord_vector[0][0]); -//double* bord_vector = &(n2_bord_vector[0]); -//double* cord_vector = &(n2_cord_vector[0][0]); -// -///* Initialize the Jastrow data */ -//rc = qmckl_init_jastrow(context); -//assert(!qmckl_jastrow_provided(context)); -// -///* Set the data */ -//rc = qmckl_set_jastrow_ord_num(context, aord_num, bord_num, cord_num); -//assert(rc == QMCKL_SUCCESS); -//rc = qmckl_set_jastrow_type_nucl_num(context, type_nucl_num); -//assert(rc == QMCKL_SUCCESS); -//rc = qmckl_set_jastrow_type_nucl_vector(context, type_nucl_vector, nucl_num); -//assert(rc == QMCKL_SUCCESS); -//rc = qmckl_set_jastrow_aord_vector(context, aord_vector); -//assert(rc == QMCKL_SUCCESS); -//rc = qmckl_set_jastrow_bord_vector(context, bord_vector); -//assert(rc == QMCKL_SUCCESS); -//rc = qmckl_set_jastrow_cord_vector(context, cord_vector); -//assert(rc == QMCKL_SUCCESS); -//rc = qmckl_set_jastrow_dependencies(context); -//assert(rc == QMCKL_SUCCESS); -// -///* Check if Jastrow is properly initialized */ -//assert(qmckl_jastrow_provided(context)); -// -//double asymp_jasb[2]; -//rc = qmckl_get_jastrow_asymp_jasb(context, asymp_jasb); -// -//// calculate asymp_jasb -//assert(fabs(asymp_jasb[0]-0.5323750557252571) < 1.e-12); -//assert(fabs(asymp_jasb[1]-0.31567342786262853) < 1.e-12); +assert(qmckl_electron_provided(context)); + +int64_t type_nucl_num = n2_type_nucl_num; +int64_t* type_nucl_vector = &(n2_type_nucl_vector[0]); +int64_t aord_num = n2_aord_num; +int64_t bord_num = n2_bord_num; +int64_t cord_num = n2_cord_num; +double* aord_vector = &(n2_aord_vector[0][0]); +double* bord_vector = &(n2_bord_vector[0]); +double* cord_vector = &(n2_cord_vector[0][0]); + +/* Initialize the Jastrow data */ +rc = qmckl_init_jastrow(context); +assert(!qmckl_jastrow_provided(context)); + +/* Set the data */ +rc = qmckl_set_jastrow_ord_num(context, aord_num, bord_num, cord_num); +assert(rc == QMCKL_SUCCESS); +rc = qmckl_set_jastrow_type_nucl_num(context, type_nucl_num); +assert(rc == QMCKL_SUCCESS); +rc = qmckl_set_jastrow_type_nucl_vector(context, type_nucl_vector, nucl_num); +assert(rc == QMCKL_SUCCESS); +rc = qmckl_set_jastrow_aord_vector(context, aord_vector); +assert(rc == QMCKL_SUCCESS); +rc = qmckl_set_jastrow_bord_vector(context, bord_vector); +assert(rc == QMCKL_SUCCESS); +rc = qmckl_set_jastrow_cord_vector(context, cord_vector); +assert(rc == QMCKL_SUCCESS); +rc = qmckl_set_jastrow_dependencies(context); +assert(rc == QMCKL_SUCCESS); + +/* Check if Jastrow is properly initialized */ +assert(qmckl_jastrow_provided(context)); + +double asymp_jasb[2]; +rc = qmckl_get_jastrow_asymp_jasb(context, asymp_jasb); + +// calculate asymp_jasb +assert(fabs(asymp_jasb[0]-0.5323750557252571) < 1.e-12); +assert(fabs(asymp_jasb[1]-0.31567342786262853) < 1.e-12); #+end_src