diff --git a/src/casscf_cipsi/casscf.irp.f b/src/casscf_cipsi/casscf.irp.f index ba4d8eea..addca236 100644 --- a/src/casscf_cipsi/casscf.irp.f +++ b/src/casscf_cipsi/casscf.irp.f @@ -58,8 +58,10 @@ subroutine run ! if(n_states == 1)then ! call ezfio_get_casscf_cipsi_energy_pt2(E_PT2) ! call ezfio_get_casscf_cipsi_energy(PT2) - call write_double(6,E_PT2(1:N_states),'E + PT2 energy = ') - call write_double(6,PT2(1:N_states),' PT2 = ') + do istate=1,N_states + call write_double(6,E_PT2(istate),'E + PT2 energy = ') + call write_double(6,PT2(istate),' PT2 = ') + enddo call write_double(6,pt2_max,' PT2_MAX = ') ! endif