diff --git a/plugins/Full_CI_ZMQ/fci_zmq.irp.f b/plugins/Full_CI_ZMQ/fci_zmq.irp.f index 47e79b7c..42337258 100644 --- a/plugins/Full_CI_ZMQ/fci_zmq.irp.f +++ b/plugins/Full_CI_ZMQ/fci_zmq.irp.f @@ -133,7 +133,7 @@ subroutine ZMQ_selection(N, pt2) integer :: i_generator, i_generator_start, i_generator_max, step ! step = int(max(1.,10*elec_num/mo_tot_num) - step = int(10000000.d0 / dble(N_int * N_states * elec_num * elec_num * mo_tot_num * mo_tot_num )) + step = int(5000000.d0 / dble(N_int * N_states * elec_num * elec_num * mo_tot_num * mo_tot_num )) step = max(1,step) do i= N_det_generators, 1, -step i_generator_start = max(i-step+1,1) diff --git a/src/Davidson/u0Hu0.irp.f b/src/Davidson/u0Hu0.irp.f index b91513c7..8e2ef3f6 100644 --- a/src/Davidson/u0Hu0.irp.f +++ b/src/Davidson/u0Hu0.irp.f @@ -238,6 +238,7 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8) call sort_dets_ba_v(keys_tmp, sorted(1,1,2), sort_idx(1,2), shortcut(0,2), version(1,1,2), n, Nint) dav_size = n + touch dav_size dav_det = psi_det dav_ut = ut