From f3a46c55c1f67177ce43968ae7e6a58061700425 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 11 Oct 2016 22:44:51 +0200 Subject: [PATCH] Fixed selection bug --- plugins/Full_CI_ZMQ/selection_davidson_slave.irp.f | 2 +- plugins/Selectors_full/zmq.irp.f | 2 +- src/Davidson/davidson_parallel.irp.f | 4 ++-- 3 files changed, 4 insertions(+), 4 deletions(-) diff --git a/plugins/Full_CI_ZMQ/selection_davidson_slave.irp.f b/plugins/Full_CI_ZMQ/selection_davidson_slave.irp.f index 554c62d5..6e4cf44f 100644 --- a/plugins/Full_CI_ZMQ/selection_davidson_slave.irp.f +++ b/plugins/Full_CI_ZMQ/selection_davidson_slave.irp.f @@ -12,7 +12,7 @@ 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 + 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 ci_electronic_energy mo_tot_num N_int end diff --git a/plugins/Selectors_full/zmq.irp.f b/plugins/Selectors_full/zmq.irp.f index f3dea8f5..dfa94884 100644 --- a/plugins/Selectors_full/zmq.irp.f +++ b/plugins/Selectors_full/zmq.irp.f @@ -114,7 +114,7 @@ subroutine zmq_get_psi(zmq_to_qp_run_socket, worker_id, energy, size_energy) if (N_det_selectors_read > 0) then N_det_selectors = N_det_selectors_read endif - SOFT_TOUCH psi_det psi_coef N_det_selectors N_det_generators psi_coef_generators psi_det_generators + SOFT_TOUCH psi_det psi_coef N_det_selectors N_det_generators end diff --git a/src/Davidson/davidson_parallel.irp.f b/src/Davidson/davidson_parallel.irp.f index d610bb3d..5243d3e4 100644 --- a/src/Davidson/davidson_parallel.irp.f +++ b/src/Davidson/davidson_parallel.irp.f @@ -4,12 +4,12 @@ use bitmasks use f77_zmq -subroutine davidson_process(blockb, blocke, N, idx, vt, st, bs) +subroutine davidson_process(blockb, blockb2, N, idx, vt, st, bs, istep) implicit none - integer , intent(in) :: blockb, blocke, bs + integer , intent(in) :: blockb, bs, blockb2, istep integer , intent(inout) :: N integer , intent(inout) :: idx(bs) double precision , intent(inout) :: vt(N_states_diag, bs)