From 5a9f6da8037a7d2b6feb47db4cc5c43632bb7568 Mon Sep 17 00:00:00 2001 From: vijay gopal chilkuri Date: Wed, 23 Jun 2021 11:22:02 +0530 Subject: [PATCH] Renamed nucleus_kappa to rescale_factor_kappa after merge. #17 --- org/qmckl_electron.org | 7 ++++--- org/qmckl_nucleus.org | 2 +- 2 files changed, 5 insertions(+), 4 deletions(-) diff --git a/org/qmckl_electron.org b/org/qmckl_electron.org index 064a66b..742ba56 100644 --- a/org/qmckl_electron.org +++ b/org/qmckl_electron.org @@ -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); diff --git a/org/qmckl_nucleus.org b/org/qmckl_nucleus.org index 99237af..cc7dce6 100644 --- a/org/qmckl_nucleus.org +++ b/org/qmckl_nucleus.org @@ -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."); }