diff --git a/scripts/generate_h_apply.py b/scripts/generate_h_apply.py index 61dbf1b9..385a7c05 100755 --- a/scripts/generate_h_apply.py +++ b/scripts/generate_h_apply.py @@ -198,7 +198,7 @@ class H_apply(object): do k=1,N_st write(output_Dets,'(I10, 4(2X, F9.6), 2X, F8.1)') & i_generator, norm_psi(k), delta_pt2(k), pt2(k), & - pt2(k)/norm_psi(k), & + pt2(k)/(norm_psi(k)*norm_psi(k)), & wall_1-wall_0 pt2_old(k) = pt2(k) enddo diff --git a/scripts/qp_set_frozen_core.py b/scripts/qp_set_frozen_core.py index 8f64d421..bd36a2c0 100755 --- a/scripts/qp_set_frozen_core.py +++ b/scripts/qp_set_frozen_core.py @@ -20,7 +20,7 @@ for charge in ezfio.nuclei_nucl_charge: mo_tot_num = ezfio.mo_basis_mo_tot_num if nb == 0: - os.system( """qp_set_mo_class -act "[1-%d]" %s"""%(1, mo_tot_num, sys.argv[1]) ) + 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]) ) diff --git a/src/Full_CI/options.irp.f b/src/Full_CI/options.irp.f index 553fbe9f..76ae6023 100644 --- a/src/Full_CI/options.irp.f +++ b/src/Full_CI/options.irp.f @@ -28,5 +28,6 @@ T.set_doc ( """The selection process stops when the energy ratio variation is equal to var_pt2_ratio""" ) T.set_ezfio_name( "var_pt2_ratio" ) print T + END_SHELL