TREX/qmckl
1
0
Fork 0
mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-12-22 12:23:56 +01:00
Code Issues Projects Releases Wiki Activity

Fixed bug in Jastrow en HPC

Browse Source
This commit is contained in:
Anthony Scemama 2023-09-27 22:12:26 +02:00
parent c70b7b246b
commit eaa44b45c4
1 changed files with 1 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
org/qmckl_jastrow_champ.org
View File

@ -4481,7 +4481,7 @@ qmckl_exit_code qmckl_compute_jastrow_champ_factor_en_hpc (
for (int64_t a=0 ; a<nucl_num ; ++a) { for (int64_t a=0 ; a<nucl_num ; ++a) {
const double* en_distance_rescaled__ = &(en_distance_rescaled_[a*elec_num]); 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; factor_en[nw] -= asymp_jasa[type_nucl_vector[a]]*de;