diff --git a/plugins/Full_CI_ZMQ/pt2_stoch.irp.f b/plugins/Full_CI_ZMQ/pt2_stoch.irp.f index 204498af..7cd1cea7 100644 --- a/plugins/Full_CI_ZMQ/pt2_stoch.irp.f +++ b/plugins/Full_CI_ZMQ/pt2_stoch.irp.f @@ -3,6 +3,7 @@ program pt2_stoch read_wf = .True. SOFT_TOUCH read_wf PROVIDE mo_bielec_integrals_in_map + PROVIDE psi_energy call run end @@ -19,7 +20,6 @@ subroutine run double precision :: E_CI_before, relative_error, absolute_error, eqt allocate (pt2(N_states)) -! call diagonalize_CI() pt2(:) = 0.d0 E_CI_before = psi_energy(1) + nuclear_repulsion