Fixed bug in Jastrow en HPC

TREX-CoE · Sep 27, 2023 · eaa44b4 · eaa44b4
1 parent c70b7b2
commit eaa44b4
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/org/qmckl_jastrow_champ.org b/org/qmckl_jastrow_champ.org
@@ -4481,7 +4481,7 @@ qmckl_exit_code qmckl_compute_jastrow_champ_factor_en_hpc (
 
     for (int64_t a=0 ; a<nucl_num ; ++a) {
       const double* en_distance_rescaled__ = &(en_distance_rescaled_[a*elec_num]);
-      const double* a_vec = &(a_vector[type_nucl_vector[a]]);
+      const double* a_vec = &(a_vector[(aord_num+1)*type_nucl_vector[a]]);
 
       factor_en[nw] -= asymp_jasa[type_nucl_vector[a]]*de;