diff --git a/plugins/Full_CI_ZMQ/fci_zmq.irp.f b/plugins/Full_CI_ZMQ/fci_zmq.irp.f index 0d883cae..54e203b9 100644 --- a/plugins/Full_CI_ZMQ/fci_zmq.irp.f +++ b/plugins/Full_CI_ZMQ/fci_zmq.irp.f @@ -25,6 +25,7 @@ program fci_zmq hf_energy_ref = ref_bitmask_energy endif + call fci_iterations(N_det,CI_energy(1),pt2(1)) if (N_det > N_det_max) then psi_det = psi_det_sorted psi_coef = psi_coef_sorted @@ -41,6 +42,7 @@ program fci_zmq print *, 'E+PT2 = ', CI_energy(k) + pt2(k) print *, '-----' enddo + call fci_iterations(N_det,CI_energy(1),pt2(1)) endif double precision :: E_CI_before(N_states) @@ -108,6 +110,7 @@ program fci_zmq call diagonalize_CI call save_wavefunction call ezfio_set_full_ci_zmq_energy(CI_energy(1)) + call fci_iterations(N_det,CI_energy(1),pt2(1)) enddo endif @@ -116,6 +119,7 @@ program fci_zmq call diagonalize_CI call save_wavefunction call ezfio_set_full_ci_zmq_energy(CI_energy(1)) + call fci_iterations(N_det,CI_energy(1),pt2(1)) endif if(do_pt2_end)then @@ -149,6 +153,7 @@ program fci_zmq enddo call ezfio_set_full_ci_zmq_energy(E_CI_before(1)) call ezfio_set_full_ci_zmq_energy_pt2(E_CI_before(1)+pt2(1)) + call fci_iterations(N_det,CI_energy(1),pt2(1)) endif end