diff --git a/src/cipsi/pt2_stoch_routines.irp.f b/src/cipsi/pt2_stoch_routines.irp.f index 7622e93f..ab7e765a 100644 --- a/src/cipsi/pt2_stoch_routines.irp.f +++ b/src/cipsi/pt2_stoch_routines.irp.f @@ -317,14 +317,25 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in) do k=1,N_states pt2_overlap(pt2_stoch_istate,k) = pt2_data % overlap(k,pt2_stoch_istate) enddo -print *, 'Overlap of perturbed states:' -print *, pt2_overlap(pt2_stoch_istate,:) -print *, '-------' SOFT_TOUCH pt2_overlap enddo FREE pt2_stoch_istate + ! Symmetrize overlap + do j=2,N_states + do i=1,j-1 + pt2_overlap(i,j) = 0.5d0 * (pt2_overlap(i,j) + pt2_overlap(j,i)) + pt2_overlap(j,i) = pt2_overlap(i,j) + enddo + enddo + + print *, 'Overlap of perturbed states:' + do k=1,N_states + print *, pt2_overlap(k,:) + enddo + print *, '-------' + if (N_in > 0) then b%cur = min(N_in,b%cur) if (s2_eig) then