diff --git a/plugins/Full_CI_ZMQ/pt2_stoch.irp.f b/plugins/Full_CI_ZMQ/pt2_stoch.irp.f index 49902696..a4257f84 100644 --- a/plugins/Full_CI_ZMQ/pt2_stoch.irp.f +++ b/plugins/Full_CI_ZMQ/pt2_stoch.irp.f @@ -23,7 +23,7 @@ subroutine run threshold_selectors = 1.d0 threshold_generators = 1d0 - relative_error = 1.d-4 + relative_error = 1.d-3 call ZMQ_pt2(pt2, relative_error) print *, 'Final step' print *, 'N_det = ', N_det diff --git a/plugins/Full_CI_ZMQ/selection.irp.f b/plugins/Full_CI_ZMQ/selection.irp.f index eb5db188..1ecf1ea4 100644 --- a/plugins/Full_CI_ZMQ/selection.irp.f +++ b/plugins/Full_CI_ZMQ/selection.irp.f @@ -543,9 +543,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d delta_E = E0(istate) - Hii val = mat(istate, p1, p2) + mat(istate, p1, p2) tmp = dsqrt(delta_E * delta_E + val * val) - if (delta_E < 0.d0) then - tmp = -tmp - endif + delta_E = dabs(delta_E) e_pert = 0.5d0 * ( tmp - delta_E) pt2(istate) = pt2(istate) + e_pert max_e_pert = min(e_pert,max_e_pert)