diff --git a/plugins/Perturbation/perturbation.template.f b/plugins/Perturbation/perturbation.template.f index 3865def0..b1eceaac 100644 --- a/plugins/Perturbation/perturbation.template.f +++ b/plugins/Perturbation/perturbation.template.f @@ -51,13 +51,15 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c do i=1,buffer_size + if (is_in_wavefunction(buffer(1,1,i),Nint)) then + cycle + endif + if(is_connected_to(buffer(1,1,i), miniList_gen, Nint, N_minilist_gen)) then cycle end if - if (is_in_wavefunction(buffer(1,1,i),Nint)) then - cycle - endif + call pt2_$PERT(psi_det_generators(1,1,i_generator),buffer(1,1,i), fock_diag_tmp, & c_pert,e_2_pert,H_pert_diag,Nint,N_minilist,n_st,minilist,idx_minilist,N_minilist)