diff --git a/bin/qp_convert_output_to_ezfio b/bin/qp_convert_output_to_ezfio index 1c7394fc..1ce78c73 100755 --- a/bin/qp_convert_output_to_ezfio +++ b/bin/qp_convert_output_to_ezfio @@ -385,8 +385,6 @@ def write_ezfio(res, filename): n_beta = res.num_beta for i in range(nucl_num): charge[i] -= nucl_charge_remove[i] - n_alpha -= nucl_charge_remove[i]/2 - n_beta -= nucl_charge_remove[i]/2 ezfio.set_nuclei_nucl_charge(charge) ezfio.set_electrons_elec_alpha_num(n_alpha) ezfio.set_electrons_elec_beta_num(n_beta) diff --git a/configure b/configure index 65146c22..273bdf7d 100755 --- a/configure +++ b/configure @@ -274,7 +274,7 @@ EOF execute << EOF cd "\${QP_ROOT}"/external - tar --gunzip --extract --file qp2-dependencies/resultsFile-v2.0.tar.gz + tar --gunzip --extract --file qp2-dependencies/resultsFile-v2.3.tar.gz mv resultsFile-*/resultsFile "\${QP_ROOT}/external/Python/" EOF diff --git a/external/qp2-dependencies b/external/qp2-dependencies index bc856147..90ee61f5 160000 --- a/external/qp2-dependencies +++ b/external/qp2-dependencies @@ -1 +1 @@ -Subproject commit bc856147f6e626a6616b20344e5b8e3f30f44a92 +Subproject commit 90ee61f5041c7c94a0c605625a264860292813a0