diff --git a/devel/mpn/energies.irp.f b/devel/mpn/energies.irp.f index c3a1448..d08a9ac 100644 --- a/devel/mpn/energies.irp.f +++ b/devel/mpn/energies.irp.f @@ -8,7 +8,7 @@ BEGIN_PROVIDER [ double precision, energy_det_i, (N_det) ] do k=1,N_det call bitstring_to_list(psi_det(1,1,k), list, n, N_int) - energy_det_i(k) = 0.d0 + energy_det_i(k) = nuclear_repulsion do i=1,n energy_det_i(k) += fock_matrix_diag_mo(list(i)) enddo diff --git a/devel/mpn/mpn.irp.f b/devel/mpn/mpn.irp.f index a988913..193fdae 100644 --- a/devel/mpn/mpn.irp.f +++ b/devel/mpn/mpn.irp.f @@ -18,17 +18,16 @@ program mpn c_pert(:,:) = 0.d0 c_pert(1,0) = 1.d0 -double precision :: hij - + e_pert(1) = 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) - e_pert(k) = c_pert(1,k) - print *, k, e_pert(k), sum(e_pert) + nuclear_repulsion + e_pert(k) += c_pert(1,k) + print *, k, e_pert(k), sum(e_pert) c_pert(1,k) = 0.d0 c_pert(:,k) = -c_pert(:,k) - do l=1,k-1 + do l=1,k do i=2,N_det c_pert(i,k) = c_pert(i,k) + e_pert(l) * c_pert(i,k-l) enddo