diff --git a/plugins/Full_CI_ZMQ/pt2_stoch.irp.f b/plugins/Full_CI_ZMQ/pt2_stoch.irp.f index a4257f84..0bdca3b0 100644 --- a/plugins/Full_CI_ZMQ/pt2_stoch.irp.f +++ b/plugins/Full_CI_ZMQ/pt2_stoch.irp.f @@ -16,26 +16,23 @@ subroutine run integer :: n_det_before, to_select double precision :: threshold_davidson_in - double precision :: E_CI_before(N_states), relative_error + double precision :: E_CI_before, relative_error allocate (pt2(N_states)) pt2 = 0.d0 + E_CI_before = pt2_E0_denominator(1) threshold_selectors = 1.d0 threshold_generators = 1d0 relative_error = 1.d-3 call ZMQ_pt2(pt2, relative_error) print *, 'Final step' print *, 'N_det = ', N_det - print *, 'N_states = ', N_states - do k=1,N_states - print *, 'State', k - print *, 'PT2 = ', pt2 - print *, 'E = ', E_CI_before - print *, 'E+PT2 = ', E_CI_before+pt2 - print *, '-----' - enddo - call ezfio_set_full_ci_zmq_energy_pt2(E_CI_before(1)+pt2(1)) + print *, 'PT2 = ', pt2 + print *, 'E = ', E_CI_before + print *, 'E+PT2 = ', E_CI_before+pt2 + print *, '-----' + call ezfio_set_full_ci_zmq_energy_pt2(E_CI_before+pt2(1)) end