From da50bc6f728075c687b1bf77d4597d5116e0aba0 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Sun, 12 Feb 2017 09:37:00 +0100 Subject: [PATCH] Provide fragment count --- plugins/Full_CI_ZMQ/selection.irp.f | 2 ++ plugins/Full_CI_ZMQ/selection_davidson_slave.irp.f | 4 ++-- plugins/Full_CI_ZMQ/selection_slave.irp.f | 2 +- plugins/Full_CI_ZMQ/zmq_selection.irp.f | 2 ++ 4 files changed, 7 insertions(+), 3 deletions(-) diff --git a/plugins/Full_CI_ZMQ/selection.irp.f b/plugins/Full_CI_ZMQ/selection.irp.f index 85c1a8df..1d819dfc 100644 --- a/plugins/Full_CI_ZMQ/selection.irp.f +++ b/plugins/Full_CI_ZMQ/selection.irp.f @@ -293,6 +293,8 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p logical :: monoAdo, monoBdo; integer :: maskInd + PROVIDE fragment_count + monoAdo = .true. monoBdo = .true. diff --git a/plugins/Full_CI_ZMQ/selection_davidson_slave.irp.f b/plugins/Full_CI_ZMQ/selection_davidson_slave.irp.f index 695866ed..d56df13e 100644 --- a/plugins/Full_CI_ZMQ/selection_davidson_slave.irp.f +++ b/plugins/Full_CI_ZMQ/selection_davidson_slave.irp.f @@ -12,8 +12,8 @@ program selection_slave end subroutine provide_everything - PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map psi_det_generators psi_coef_generators psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context mo_mono_elec_integral -! PROVIDE pt2_e0_denominator mo_tot_num N_int + PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map psi_det_generators psi_coef_generators psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context + PROVIDE pt2_e0_denominator mo_tot_num N_int fragment_count end subroutine run_wf diff --git a/plugins/Full_CI_ZMQ/selection_slave.irp.f b/plugins/Full_CI_ZMQ/selection_slave.irp.f index 12a05601..92c6b775 100644 --- a/plugins/Full_CI_ZMQ/selection_slave.irp.f +++ b/plugins/Full_CI_ZMQ/selection_slave.irp.f @@ -13,7 +13,7 @@ end subroutine provide_everything PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map psi_det_generators psi_coef_generators psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context - PROVIDE pt2_e0_denominator mo_tot_num N_int + PROVIDE pt2_e0_denominator mo_tot_num N_int fragment_count end subroutine run_wf diff --git a/plugins/Full_CI_ZMQ/zmq_selection.irp.f b/plugins/Full_CI_ZMQ/zmq_selection.irp.f index 75992273..b4be5638 100644 --- a/plugins/Full_CI_ZMQ/zmq_selection.irp.f +++ b/plugins/Full_CI_ZMQ/zmq_selection.irp.f @@ -13,6 +13,8 @@ subroutine ZMQ_selection(N_in, pt2) double precision, intent(out) :: pt2(N_states) + PROVIDE fragment_count + if (.True.) then PROVIDE pt2_e0_denominator N = max(N_in,1)