diff --git a/plugins/CISD_selected/cisd_selection.irp.f b/plugins/CISD_selected/cisd_selection.irp.f index b2178860..22169776 100644 --- a/plugins/CISD_selected/cisd_selection.irp.f +++ b/plugins/CISD_selected/cisd_selection.irp.f @@ -31,9 +31,9 @@ program cisd print *, 'PT2 = ', pt2(i) print *, 'E = ', CI_energy(i) print *, 'E_before +PT2 = ', (E_old(i)+pt2(i)) -! print *, 'E+PT2_new= ', (E_old(1)+1.d0*pt2(1)+H_pert_diag(1))/(1.d0 +norm_pert(1)) enddo E_old = CI_energy + call save_wavefunction if (abort_all) then exit endif @@ -42,7 +42,7 @@ program cisd touch N_det psi_det psi_coef call diagonalize_CI deallocate(pt2,norm_pert,H_pert_diag) - call save_wavefunction + call save_wavefunction call ezfio_set_cisd_selected_energy(CI_energy) call ezfio_set_cisd_selected_energy_pt2(CI_energy+pt2) end