diff --git a/plugins/Full_CI_ZMQ/fci_zmq.irp.f b/plugins/Full_CI_ZMQ/fci_zmq.irp.f index 892e0e4b..cf65270b 100644 --- a/plugins/Full_CI_ZMQ/fci_zmq.irp.f +++ b/plugins/Full_CI_ZMQ/fci_zmq.irp.f @@ -36,7 +36,7 @@ program fci_zmq print*,'Beginning the selection ...' E_CI_before = CI_energy - do while (N_det < N_det_max.and.maxval(abs(pt2(1:N_st))) > pt2_max) + do while ( (N_det < N_det_max) .and. (maxval(abs(pt2(1:N_st))) > pt2_max) ) n_det_before = N_det call ZMQ_selection(max(1024-N_det, N_det), pt2) diff --git a/scripts/qp_set_frozen_core.py b/scripts/qp_set_frozen_core.py index 3f95a9e6..2bfd89e5 100755 --- a/scripts/qp_set_frozen_core.py +++ b/scripts/qp_set_frozen_core.py @@ -19,9 +19,13 @@ for charge in ezfio.nuclei_nucl_charge: mo_tot_num = ezfio.mo_basis_mo_tot_num +if len(sys.argv)>2: + if sys.argv[2] == '-q': + print nb + sys.exit(0) + if nb == 0: os.system( """qp_set_mo_class -act "[1-%d]" %s"""%(mo_tot_num, sys.argv[1]) ) else: os.system( """qp_set_mo_class -core "[1-%d]" -act "[%d-%d]" %s"""%(nb, nb+1, mo_tot_num, sys.argv[1]) ) -