diff --git a/plugins/CAS_SD_ZMQ/cassd_zmq.irp.f b/plugins/CAS_SD_ZMQ/cassd_zmq.irp.f index f8ee7ba2..15d2bce6 100644 --- a/plugins/CAS_SD_ZMQ/cassd_zmq.irp.f +++ b/plugins/CAS_SD_ZMQ/cassd_zmq.irp.f @@ -91,7 +91,6 @@ program cassd_zmq enddo endif E_CI_before(1:N_states) = CI_energy(1:N_states) - call ezfio_set_cas_sd_zmq_energy(CI_energy(1)) n_det_before = N_det to_select = N_det @@ -103,7 +102,7 @@ program cassd_zmq PROVIDE psi_det PROVIDE psi_det_sorted - if (N_det == N_det_max) then + if (N_det >= N_det_max) then threshold_davidson = threshold_davidson_in end if call diagonalize_CI @@ -150,8 +149,8 @@ program cassd_zmq print *, 'E+PT2 = ', E_CI_before(k)+pt2(k) print *, '-----' enddo + call ezfio_set_cas_sd_zmq_energy(CI_energy(1)) call ezfio_set_cas_sd_zmq_energy_pt2(E_CI_before(1)+pt2(1)) endif - call ezfio_set_cas_sd_zmq_energy_pt2(E_CI_before(1)+pt2(1)) end diff --git a/plugins/Full_CI_ZMQ/fci_zmq.irp.f b/plugins/Full_CI_ZMQ/fci_zmq.irp.f index 0226e2e0..3d9acf8b 100644 --- a/plugins/Full_CI_ZMQ/fci_zmq.irp.f +++ b/plugins/Full_CI_ZMQ/fci_zmq.irp.f @@ -91,7 +91,6 @@ program fci_zmq enddo endif E_CI_before(1:N_states) = CI_energy(1:N_states) - call ezfio_set_full_ci_zmq_energy(CI_energy(1)) n_det_before = N_det to_select = N_det @@ -103,7 +102,7 @@ program fci_zmq PROVIDE psi_det PROVIDE psi_det_sorted - if (N_det == N_det_max) then + if (N_det >= N_det_max) then threshold_davidson = threshold_davidson_in end if call diagonalize_CI @@ -148,8 +147,8 @@ program fci_zmq print *, 'E+PT2 = ', E_CI_before(k)+pt2(k) print *, '-----' enddo + call ezfio_set_full_ci_zmq_energy(CI_energy(1)) call ezfio_set_full_ci_zmq_energy_pt2(E_CI_before(1)+pt2(1)) endif - call ezfio_set_full_ci_zmq_energy_pt2(E_CI_before(1)+pt2(1)) end