diff --git a/devel/mpn/mpn.irp.f b/devel/mpn/mpn.irp.f index 1caa788..fa8c7c0 100644 --- a/devel/mpn/mpn.irp.f +++ b/devel/mpn/mpn.irp.f @@ -21,7 +21,11 @@ program mpn e_pert(1) = hf_energy - e_pert(0) - nuclear_repulsion do k=1,mp_order ! H_ij C^(k-1) - call h_s2_u_0_nstates_zmq(c_pert(1,k),s2,c_pert(1,k-1),1,N_det) + if (distributed_davidson) then + call H_S2_u_0_nstates_zmq (c_pert(1,k),s2,c_pert(1,k-1),1,N_det) + else + call H_S2_u_0_nstates_openmp(c_pert(1,k),s2,c_pert(1,k-1),1,N_det) + endif if (k>1) then e_pert(k) += c_pert(1,k) endif