diff --git a/RELEASE_NOTES.org b/RELEASE_NOTES.org index 01875f10..7724d1d1 100644 --- a/RELEASE_NOTES.org +++ b/RELEASE_NOTES.org @@ -32,6 +32,7 @@ - Fixed bug with non-contiguous MOs in active space and deleter MOs - Complete network-free installation - Fixed bug in selection when computing full PT2 + - Updated version of f77-zmq *** User interface @@ -87,7 +88,7 @@ - Using Intel IPP for sorting when using Intel compiler - Removed parallelism in sorting - Compute banned_excitations from exchange integrals to accelerate with local MOs - + diff --git a/bin/qp_convert_output_to_ezfio b/bin/qp_convert_output_to_ezfio index 9412b090..091423e4 100755 --- a/bin/qp_convert_output_to_ezfio +++ b/bin/qp_convert_output_to_ezfio @@ -389,8 +389,6 @@ 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..e70820fe 100755 --- a/configure +++ b/configure @@ -66,7 +66,6 @@ function execute () { } PACKAGES="" -echo $@ while getopts "d:c:i:h" c ; do @@ -90,7 +89,7 @@ while getopts "d:c:i:h" c ; do help exit 0;; *) - error $(basename $0)": unknown option $c, try --help" + error $(basename $0)": unknown option $c, try -h for help" exit 2;; esac done @@ -274,7 +273,7 @@ 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