From 1a6caf66b5659c763522a45506191ab9ff14fbfe Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 2 Nov 2016 12:12:36 +0100 Subject: [PATCH] Corrected print bug for excited states: --- plugins/Full_CI_ZMQ/fci_zmq.irp.f | 1 + src/Davidson/diagonalization_hs2.irp.f | 2 +- 2 files changed, 2 insertions(+), 1 deletion(-) diff --git a/plugins/Full_CI_ZMQ/fci_zmq.irp.f b/plugins/Full_CI_ZMQ/fci_zmq.irp.f index c81b1266..64296ce3 100644 --- a/plugins/Full_CI_ZMQ/fci_zmq.irp.f +++ b/plugins/Full_CI_ZMQ/fci_zmq.irp.f @@ -86,6 +86,7 @@ program fci_zmq print*,'Last iteration only to compute the PT2' threshold_selectors = 1.d0 threshold_generators = 0.9999d0 + TOUCH threshold_selectors threshold_generators E_CI_before(1:N_states) = CI_energy(1:N_states) call ZMQ_selection(0, pt2) print *, 'Final step' diff --git a/src/Davidson/diagonalization_hs2.irp.f b/src/Davidson/diagonalization_hs2.irp.f index d7ec11b6..b2eb8af1 100644 --- a/src/Davidson/diagonalization_hs2.irp.f +++ b/src/Davidson/diagonalization_hs2.irp.f @@ -305,7 +305,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s endif enddo - write(iunit,'(X,I3,X,100(X,F16.10,X,F11.6,X,E11.3,A30))') iter, to_print(:,1:N_st), '' + write(iunit,'(X,I3,X,100(X,F16.10,X,F11.6,X,E11.3,X))') iter, to_print(1:3,1:N_st) call davidson_converged(lambda,residual_norm,wall,iter,cpu,N_st,converged) do k=1,N_st if (residual_norm(k) > 1.e4) then