From 9d46ed28c522e2636c160476fb51f28f8489af53 Mon Sep 17 00:00:00 2001
From: vijay gopal chilkuri <vijay.gopal.c@gmail.com>
Date: Wed, 7 Jul 2021 19:46:18 +0530
Subject: [PATCH] Activated tests 1. #22

---
 org/qmckl_jastrow.org | 320 +++++++++++++++++++++---------------------
 1 file changed, 160 insertions(+), 160 deletions(-)

diff --git a/org/qmckl_jastrow.org b/org/qmckl_jastrow.org
index c72b452..a0054a7 100644
--- a/org/qmckl_jastrow.org
+++ b/org/qmckl_jastrow.org
@@ -993,171 +993,171 @@ qmckl_exit_code qmckl_finalize_jastrow(qmckl_context context) {
 ** Test
    #+begin_src c :tangle (eval c_test)
 /* Reference input data */
-//int64_t walk_num      = n2_walk_num;
-//int64_t elec_num      = n2_elec_num;
-//int64_t elec_up_num   = n2_elec_up_num;
-//int64_t elec_dn_num   = n2_elec_dn_num;
-//double  rescale_factor_kappa_ee   = 1.0;
-//double  rescale_factor_kappa_en   = 1.0;
-//double  nucl_rescale_factor_kappa = 1.0;
-//double* elec_coord    = &(n2_elec_coord[0][0][0]);
-//
-//const double*   nucl_charge   = n2_charge;
-//int64_t  nucl_num      = n2_nucl_num;
-//double*  charge        = n2_charge;
-//double*  nucl_coord    = &(n2_nucl_coord[0][0]);
+int64_t walk_num      = n2_walk_num;
+int64_t elec_num      = n2_elec_num;
+int64_t elec_up_num   = n2_elec_up_num;
+int64_t elec_dn_num   = n2_elec_dn_num;
+double  rescale_factor_kappa_ee   = 1.0;
+double  rescale_factor_kappa_en   = 1.0;
+double  nucl_rescale_factor_kappa = 1.0;
+double* elec_coord    = &(n2_elec_coord[0][0][0]);
+
+const double*   nucl_charge   = n2_charge;
+int64_t  nucl_num      = n2_nucl_num;
+double*  charge        = n2_charge;
+double*  nucl_coord    = &(n2_nucl_coord[0][0]);
 
 /* Provide Electron data */
 
 qmckl_exit_code rc;
 
-//assert(!qmckl_electron_provided(context));
-//
-//int64_t n;
-//rc = qmckl_get_electron_num (context, &n);
-//assert(rc == QMCKL_NOT_PROVIDED);
-//
-//rc = qmckl_get_electron_up_num (context, &n);
-//assert(rc == QMCKL_NOT_PROVIDED);
-//
-//rc = qmckl_get_electron_down_num (context, &n);
-//assert(rc == QMCKL_NOT_PROVIDED);
-//
-//
-//rc = qmckl_set_electron_num (context, elec_up_num, elec_dn_num);
-//assert(rc == QMCKL_SUCCESS);
-//assert(!qmckl_electron_provided(context));
-//
-//rc = qmckl_get_electron_up_num (context, &n);
-//assert(rc == QMCKL_SUCCESS);
-//assert(n == elec_up_num);
-//
-//rc = qmckl_get_electron_down_num (context, &n);
-//assert(rc == QMCKL_SUCCESS);
-//assert(n == elec_dn_num);
-//
-//rc = qmckl_get_electron_num (context, &n);
-//assert(rc == QMCKL_SUCCESS);
-//assert(n == elec_num);
-//
-//double k_ee = 0.;
-//double k_en = 0.;
-//rc = qmckl_get_electron_rescale_factor_ee (context, &k_ee);
-//assert(rc == QMCKL_SUCCESS);
-//assert(k_ee == 1.0);
-//
-//rc = qmckl_get_electron_rescale_factor_en (context, &k_en);
-//assert(rc == QMCKL_SUCCESS);
-//assert(k_en == 1.0);
-//
-//rc = qmckl_set_electron_rescale_factor_en(context, rescale_factor_kappa_en);
-//assert(rc == QMCKL_SUCCESS);
-//
-//rc = qmckl_set_electron_rescale_factor_ee(context, rescale_factor_kappa_ee);
-//assert(rc == QMCKL_SUCCESS);
-//
-//rc = qmckl_get_electron_rescale_factor_ee (context, &k_ee);
-//assert(rc == QMCKL_SUCCESS);
-//assert(k_ee == rescale_factor_kappa_ee);
-//
-//rc = qmckl_get_electron_rescale_factor_en (context, &k_en);
-//assert(rc == QMCKL_SUCCESS);
-//assert(k_en == rescale_factor_kappa_en);
-//
-//
-//int64_t w;
-//rc = qmckl_get_electron_walk_num (context, &w);
-//assert(rc == QMCKL_NOT_PROVIDED);
-//
-//
-//rc = qmckl_set_electron_walk_num (context, walk_num);
-//assert(rc == QMCKL_SUCCESS);
-//
-//rc = qmckl_get_electron_walk_num (context, &w);
-//assert(rc == QMCKL_SUCCESS);
-//assert(w == walk_num);
-//
-//assert(qmckl_electron_provided(context));
-//
-//rc = qmckl_set_electron_coord (context, 'N', elec_coord);
-//assert(rc == QMCKL_SUCCESS);
-//
-//double elec_coord2[walk_num*3*elec_num];
-//
-//rc = qmckl_get_electron_coord (context, 'N', elec_coord2);
-//assert(rc == QMCKL_SUCCESS);
-//for (int64_t i=0 ; i<3*elec_num ; ++i) {
-//  assert( elec_coord[i] == elec_coord2[i] );
-// }
-//
-//
-///* Provide Nucleus data */
-//
-//assert(!qmckl_nucleus_provided(context));
-//
-//rc = qmckl_get_nucleus_num (context, &n);
-//assert(rc == QMCKL_NOT_PROVIDED);
-//
-//
-//rc = qmckl_set_nucleus_num (context, nucl_num);
-//assert(rc == QMCKL_SUCCESS);
-//assert(!qmckl_nucleus_provided(context));
-//
-//rc = qmckl_get_nucleus_num (context, &n);
-//assert(rc == QMCKL_SUCCESS);
-//assert(n == nucl_num);
-//
-//double k;
-//rc = qmckl_get_nucleus_rescale_factor (context, &k);
-//assert(rc == QMCKL_SUCCESS);
-//assert(k == 1.0);
-//
-//
-//rc = qmckl_set_nucleus_rescale_factor (context, nucl_rescale_factor_kappa);
-//assert(rc == QMCKL_SUCCESS);
-//
-//rc = qmckl_get_nucleus_rescale_factor (context, &k);
-//assert(rc == QMCKL_SUCCESS);
-//assert(k == nucl_rescale_factor_kappa);
-//
-//double nucl_coord2[3*nucl_num];
-//
-//rc = qmckl_get_nucleus_coord (context, 'T', nucl_coord2);
-//assert(rc == QMCKL_NOT_PROVIDED);
-//
-//rc = qmckl_set_nucleus_coord (context, 'T', &(nucl_coord[0]));
-//assert(rc == QMCKL_SUCCESS);
-//
-//assert(!qmckl_nucleus_provided(context));
-//
-//rc = qmckl_get_nucleus_coord (context, 'N', nucl_coord2);
-//assert(rc == QMCKL_SUCCESS);
-//for (size_t k=0 ; k<3 ; ++k) {
-//  for (size_t i=0 ; i<nucl_num ; ++i) {
-//    assert( nucl_coord[nucl_num*k+i] == nucl_coord2[3*i+k] );
-//  }
-//}
-//
-//rc = qmckl_get_nucleus_coord (context, 'T', nucl_coord2);
-//assert(rc == QMCKL_SUCCESS);
-//for (size_t i=0 ; i<3*nucl_num ; ++i) {
-//  assert( nucl_coord[i] == nucl_coord2[i] );
-//}
-//
-//double nucl_charge2[nucl_num];
-//
-//rc = qmckl_get_nucleus_charge(context, nucl_charge2);
-//assert(rc == QMCKL_NOT_PROVIDED);
-//
-//rc = qmckl_set_nucleus_charge(context, nucl_charge);
-//assert(rc == QMCKL_SUCCESS);
-//
-//rc = qmckl_get_nucleus_charge(context, nucl_charge2);
-//assert(rc == QMCKL_SUCCESS);
-//for (size_t i=0 ; i<nucl_num ; ++i) {
-//  assert( nucl_charge[i] == nucl_charge2[i] );
-// }
-//assert(qmckl_nucleus_provided(context));
+assert(!qmckl_electron_provided(context));
+
+int64_t n;
+rc = qmckl_get_electron_num (context, &n);
+assert(rc == QMCKL_NOT_PROVIDED);
+
+rc = qmckl_get_electron_up_num (context, &n);
+assert(rc == QMCKL_NOT_PROVIDED);
+
+rc = qmckl_get_electron_down_num (context, &n);
+assert(rc == QMCKL_NOT_PROVIDED);
+
+
+rc = qmckl_set_electron_num (context, elec_up_num, elec_dn_num);
+assert(rc == QMCKL_SUCCESS);
+assert(!qmckl_electron_provided(context));
+
+rc = qmckl_get_electron_up_num (context, &n);
+assert(rc == QMCKL_SUCCESS);
+assert(n == elec_up_num);
+
+rc = qmckl_get_electron_down_num (context, &n);
+assert(rc == QMCKL_SUCCESS);
+assert(n == elec_dn_num);
+
+rc = qmckl_get_electron_num (context, &n);
+assert(rc == QMCKL_SUCCESS);
+assert(n == elec_num);
+
+double k_ee = 0.;
+double k_en = 0.;
+rc = qmckl_get_electron_rescale_factor_ee (context, &k_ee);
+assert(rc == QMCKL_SUCCESS);
+assert(k_ee == 1.0);
+
+rc = qmckl_get_electron_rescale_factor_en (context, &k_en);
+assert(rc == QMCKL_SUCCESS);
+assert(k_en == 1.0);
+
+rc = qmckl_set_electron_rescale_factor_en(context, rescale_factor_kappa_en);
+assert(rc == QMCKL_SUCCESS);
+
+rc = qmckl_set_electron_rescale_factor_ee(context, rescale_factor_kappa_ee);
+assert(rc == QMCKL_SUCCESS);
+
+rc = qmckl_get_electron_rescale_factor_ee (context, &k_ee);
+assert(rc == QMCKL_SUCCESS);
+assert(k_ee == rescale_factor_kappa_ee);
+
+rc = qmckl_get_electron_rescale_factor_en (context, &k_en);
+assert(rc == QMCKL_SUCCESS);
+assert(k_en == rescale_factor_kappa_en);
+
+
+int64_t w;
+rc = qmckl_get_electron_walk_num (context, &w);
+assert(rc == QMCKL_NOT_PROVIDED);
+
+
+rc = qmckl_set_electron_walk_num (context, walk_num);
+assert(rc == QMCKL_SUCCESS);
+
+rc = qmckl_get_electron_walk_num (context, &w);
+assert(rc == QMCKL_SUCCESS);
+assert(w == walk_num);
+
+assert(qmckl_electron_provided(context));
+
+rc = qmckl_set_electron_coord (context, 'N', elec_coord);
+assert(rc == QMCKL_SUCCESS);
+
+double elec_coord2[walk_num*3*elec_num];
+
+rc = qmckl_get_electron_coord (context, 'N', elec_coord2);
+assert(rc == QMCKL_SUCCESS);
+for (int64_t i=0 ; i<3*elec_num ; ++i) {
+  assert( elec_coord[i] == elec_coord2[i] );
+ }
+
+
+/* Provide Nucleus data */
+
+assert(!qmckl_nucleus_provided(context));
+
+rc = qmckl_get_nucleus_num (context, &n);
+assert(rc == QMCKL_NOT_PROVIDED);
+
+
+rc = qmckl_set_nucleus_num (context, nucl_num);
+assert(rc == QMCKL_SUCCESS);
+assert(!qmckl_nucleus_provided(context));
+
+rc = qmckl_get_nucleus_num (context, &n);
+assert(rc == QMCKL_SUCCESS);
+assert(n == nucl_num);
+
+double k;
+rc = qmckl_get_nucleus_rescale_factor (context, &k);
+assert(rc == QMCKL_SUCCESS);
+assert(k == 1.0);
+
+
+rc = qmckl_set_nucleus_rescale_factor (context, nucl_rescale_factor_kappa);
+assert(rc == QMCKL_SUCCESS);
+
+rc = qmckl_get_nucleus_rescale_factor (context, &k);
+assert(rc == QMCKL_SUCCESS);
+assert(k == nucl_rescale_factor_kappa);
+
+double nucl_coord2[3*nucl_num];
+
+rc = qmckl_get_nucleus_coord (context, 'T', nucl_coord2);
+assert(rc == QMCKL_NOT_PROVIDED);
+
+rc = qmckl_set_nucleus_coord (context, 'T', &(nucl_coord[0]));
+assert(rc == QMCKL_SUCCESS);
+
+assert(!qmckl_nucleus_provided(context));
+
+rc = qmckl_get_nucleus_coord (context, 'N', nucl_coord2);
+assert(rc == QMCKL_SUCCESS);
+for (size_t k=0 ; k<3 ; ++k) {
+  for (size_t i=0 ; i<nucl_num ; ++i) {
+    assert( nucl_coord[nucl_num*k+i] == nucl_coord2[3*i+k] );
+  }
+}
+
+rc = qmckl_get_nucleus_coord (context, 'T', nucl_coord2);
+assert(rc == QMCKL_SUCCESS);
+for (size_t i=0 ; i<3*nucl_num ; ++i) {
+  assert( nucl_coord[i] == nucl_coord2[i] );
+}
+
+double nucl_charge2[nucl_num];
+
+rc = qmckl_get_nucleus_charge(context, nucl_charge2);
+assert(rc == QMCKL_NOT_PROVIDED);
+
+rc = qmckl_set_nucleus_charge(context, nucl_charge);
+assert(rc == QMCKL_SUCCESS);
+
+rc = qmckl_get_nucleus_charge(context, nucl_charge2);
+assert(rc == QMCKL_SUCCESS);
+for (size_t i=0 ; i<nucl_num ; ++i) {
+  assert( nucl_charge[i] == nucl_charge2[i] );
+ }
+assert(qmckl_nucleus_provided(context));
 
     #+end_src