TREX/qmckl
1
0
Fork 0
mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-06-30 00:44:52 +02:00
Code Issues Projects Releases Wiki Activity

Renamed nucleus_kappa to rescale_factor_kappa after merge. #17

Browse Source
This commit is contained in:
vijay gopal chilkuri 2021-06-23 11:22:02 +05:30
parent 4c3479d1bd
commit 5a9f6da803
2 changed files with 5 additions and 4 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

7
org/qmckl_electron.org
View File

@ -710,8 +710,9 @@ int64_t walk_num = chbrclf_walk_num;
int64_t elec_num = chbrclf_elec_num;
int64_t elec_up_num = chbrclf_elec_up_num;
int64_t elec_dn_num = chbrclf_elec_dn_num;
double rescale_factor_kappa_ee = 2.0;
double rescale_factor_kappa_en = 3.0;
double rescale_factor_kappa_ee = 1.0;
double rescale_factor_kappa_en = 1.0;
double nucl_rescale_factor_kappa = 1.0;
double* elec_coord = &(chbrclf_elec_coord[0][0][0]);
int64_t nucl_num = chbrclf_nucl_num;
@ -2299,7 +2300,7 @@ assert(qmckl_electron_provided(context));
rc = qmckl_set_nucleus_num (context, nucl_num);
assert(rc == QMCKL_SUCCESS);
rc = qmckl_set_nucleus_kappa (context, nucl_rescale_factor_kappa);
rc = qmckl_set_nucleus_rescale_factor (context, nucl_rescale_factor_kappa);
assert(rc == QMCKL_SUCCESS);
rc = qmckl_set_nucleus_charge (context, charge);

2
org/qmckl_nucleus.org
View File

@ -426,7 +426,7 @@ qmckl_set_nucleus_rescale_factor(qmckl_context context, const double rescale_fac
if (rescale_factor_kappa <= 0.0) {
return qmckl_failwith( context,
QMCKL_INVALID_ARG_2,
"qmckl_set_nucleus_kappa",
"qmckl_set_nucleus_rescale_factor",
"rescale_factor_kappa cannot be <= 0.");
}