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fixed complex dist davidson (zmq)
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@ -16,7 +16,7 @@ end
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subroutine provide_everything
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if (is_complex) then
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PROVIDE H_apply_buffer_allocated mo_two_e_integrals_in_map psi_det_generators psi_coef_generators_complex psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context N_states_diag
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PROVIDE pt2_e0_denominator mo_num N_int ci_energy mpi_master zmq_state zmq_context
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PROVIDE pt2_e0_denominator mo_num_per_kpt N_int ci_energy mpi_master zmq_state zmq_context
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PROVIDE psi_det psi_coef_complex threshold_generators state_average_weight
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PROVIDE N_det_selectors pt2_stoch_istate N_det selection_weight pseudo_sym
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else
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@ -139,7 +139,7 @@ subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, N_st, sze,
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do while (zmq_get_cdmatrix(zmq_to_qp_run_socket, worker_id, 'u_tc', u_tc, ni, nj, size(u_tc,kind=8)) == -1)
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print *, 'mpi_rank, N_states_diag, N_det'
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print *, mpi_rank, N_states_diag, N_det
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stop 'u_t'
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stop 'u_tc'
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enddo
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IRP_IF MPI
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@ -737,21 +737,26 @@ subroutine davidson_push_results_complex(zmq_socket_push, v_t, s_t, imin, imax,
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sz = (imax-imin+1)*N_states_diag
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rc = f77_zmq_send( zmq_socket_push, task_id, 4, ZMQ_SNDMORE)
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if(rc /= 4) stop 'davidson_push_results failed to push task_id'
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if(rc /= 4) stop 'davidson_push_results_complex failed to push task_id'
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rc = f77_zmq_send( zmq_socket_push, imin, 4, ZMQ_SNDMORE)
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if(rc /= 4) stop 'davidson_push_results failed to push imin'
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if(rc /= 4) stop 'davidson_push_results_complex failed to push imin'
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rc = f77_zmq_send( zmq_socket_push, imax, 4, ZMQ_SNDMORE)
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if(rc /= 4) stop 'davidson_push_results failed to push imax'
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if(rc /= 4) stop 'davidson_push_results_complex failed to push imax'
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!todo: double sz for complex? (done)
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rc8 = f77_zmq_send8( zmq_socket_push, v_t(1,imin), 8_8*sz*2, ZMQ_SNDMORE)
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if(rc8 /= 8_8*sz) stop 'davidson_push_results failed to push vt'
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if(rc8 /= 8_8*sz*2) then
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print*,irp_here,' rc8 = ',rc8
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print*,irp_here,' sz = ',sz
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print*,'rc8 /= sz*8'
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stop 'davidson_push_results_complex failed to push vt'
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endif
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!todo: double sz for complex? (done)
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rc8 = f77_zmq_send8( zmq_socket_push, s_t(1,imin), 8_8*sz*2, 0)
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if(rc8 /= 8_8*sz) stop 'davidson_push_results failed to push st'
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if(rc8 /= 8_8*sz*2) stop 'davidson_push_results_complex failed to push st'
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! Activate is zmq_socket_push is a REQ
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IRP_IF ZMQ_PUSH
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@ -790,21 +795,26 @@ subroutine davidson_push_results_async_send_complex(zmq_socket_push, v_t, s_t, i
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sz = (imax-imin+1)*N_states_diag
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rc = f77_zmq_send( zmq_socket_push, task_id, 4, ZMQ_SNDMORE)
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if(rc /= 4) stop 'davidson_push_results failed to push task_id'
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if(rc /= 4) stop 'davidson_push_results_async_send_complex failed to push task_id'
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rc = f77_zmq_send( zmq_socket_push, imin, 4, ZMQ_SNDMORE)
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if(rc /= 4) stop 'davidson_push_results failed to push imin'
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if(rc /= 4) stop 'davidson_push_results_async_send_complex failed to push imin'
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rc = f77_zmq_send( zmq_socket_push, imax, 4, ZMQ_SNDMORE)
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if(rc /= 4) stop 'davidson_push_results failed to push imax'
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if(rc /= 4) stop 'davidson_push_results_async_send_complex failed to push imax'
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!todo: double sz for complex? (done)
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rc8 = f77_zmq_send8( zmq_socket_push, v_t(1,imin), 8_8*sz*2, ZMQ_SNDMORE)
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if(rc8 /= 8_8*sz) stop 'davidson_push_results failed to push vt'
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if(rc8 /= 8_8*sz*2) then
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print*,irp_here,' rc8 = ',rc8
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print*,irp_here,' sz = ',sz
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print*,'rc8 /= sz*8'
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stop 'davidson_push_results_async_send_complex failed to push vt'
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endif
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!todo: double sz for complex? (done)
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rc8 = f77_zmq_send8( zmq_socket_push, s_t(1,imin), 8_8*sz*2, 0)
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if(rc8 /= 8_8*sz) stop 'davidson_push_results failed to push st'
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if(rc8 /= 8_8*sz*2) stop 'davidson_push_results_async_send_complex failed to push st'
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end subroutine
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@ -837,11 +847,11 @@ subroutine davidson_pull_results_complex(zmq_socket_pull, v_t, s_t, imin, imax,
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!todo: double sz for complex? (done)
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rc8 = f77_zmq_recv8( zmq_socket_pull, v_t(1,imin), 8_8*sz*2, 0)
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if(rc8 /= 8*sz) stop 'davidson_pull_results failed to pull v_t'
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if(rc8 /= 8*sz*2) stop 'davidson_pull_results_complex failed to pull v_t'
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!todo: double sz for complex? (done)
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rc8 = f77_zmq_recv8( zmq_socket_pull, s_t(1,imin), 8_8*sz*2, 0)
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if(rc8 /= 8*sz) stop 'davidson_pull_results failed to pull s_t'
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if(rc8 /= 8*sz*2) stop 'davidson_pull_results_complex failed to pull s_t'
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! Activate if zmq_socket_pull is a REP
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IRP_IF ZMQ_PUSH
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@ -906,8 +916,8 @@ end subroutine
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subroutine h_s2_u_0_nstates_zmq_complex(v_0,s_0,u_0,N_st,sze)
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!todo: maybe make separate zmq_put_psi_complex?
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print*,irp_here,' not implemented for complex'
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stop -1
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!print*,irp_here,' not implemented for complex'
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!stop -1
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use omp_lib
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use bitmasks
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use f77_zmq
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@ -926,8 +936,8 @@ subroutine h_s2_u_0_nstates_zmq_complex(v_0,s_0,u_0,N_st,sze)
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complex*16, intent(inout) :: u_0(sze,N_st)
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integer :: i,j,k
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integer :: ithread
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complex*16, allocatable :: u_t(:,:)
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: u_t
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complex*16, allocatable :: u_tc(:,:)
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: u_tc
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integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_socket_pull
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PROVIDE psi_det_beta_unique psi_bilinear_matrix_order_transp_reverse psi_det_alpha_unique
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PROVIDE psi_bilinear_matrix_transp_values_complex psi_bilinear_matrix_values_complex psi_bilinear_matrix_columns_loc
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@ -986,7 +996,7 @@ subroutine h_s2_u_0_nstates_zmq_complex(v_0,s_0,u_0,N_st,sze)
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ipos=1
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endif
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allocate(u_t(N_st,N_det))
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allocate(u_tc(N_st,N_det))
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do k=1,N_st
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call cdset_order(u_0(1,k),psi_bilinear_matrix_order,N_det)
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enddo
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@ -994,8 +1004,8 @@ subroutine h_s2_u_0_nstates_zmq_complex(v_0,s_0,u_0,N_st,sze)
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call cdtranspose( &
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u_0, &
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size(u_0, 1), &
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u_t, &
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size(u_t, 1), &
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u_tc, &
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size(u_tc, 1), &
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N_det, N_st)
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@ -1008,20 +1018,20 @@ subroutine h_s2_u_0_nstates_zmq_complex(v_0,s_0,u_0,N_st,sze)
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integer, external :: zmq_put_dvector, zmq_put_psi, zmq_put_N_states_diag
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integer, external :: zmq_put_cdmatrix
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if (size(u_t) < 8388608) then
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ni = size(u_t)
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if (size(u_tc,kind=8) < 8388608_8) then
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ni = size(u_tc)
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nj = 1
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else
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ni = 8388608
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nj = size(u_t)/8388608 + 1
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nj = int(size(u_tc,kind=8)/8388608_8,4) + 1
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endif
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! Warning : dimensions are modified for efficiency, It is OK since we get the
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! full matrix
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if (zmq_put_cdmatrix(zmq_to_qp_run_socket, 1, 'u_t', u_t, ni, nj, size(u_t,kind=8)) == -1) then
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stop 'Unable to put u_t on ZMQ server'
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if (zmq_put_cdmatrix(zmq_to_qp_run_socket, 1, 'u_tc', u_tc, ni, nj, size(u_tc,kind=8)) == -1) then
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stop 'Unable to put u_tc on ZMQ server'
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endif
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deallocate(u_t)
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deallocate(u_tc)
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integer, external :: zmq_set_running
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if (zmq_set_running(zmq_to_qp_run_socket) == -1) then
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@ -540,6 +540,9 @@ integer function zmq_get_cdmatrix(zmq_to_qp_run_socket, worker_id, name, x, size
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endif
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rc = f77_zmq_recv8(zmq_to_qp_run_socket,x(1,j),ni*8_8*2,0)
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!print *,irp_here, 'rc = ',rc
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!print *,irp_here, 'ni = ',ni
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!print *,irp_here, ' j = ',j
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if (rc /= ni*8_8*2) then
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print *, irp_here, 'rc /= size_x1*8*2 : ', trim(name)
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print *, irp_here, ' received: ', rc
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