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https://github.com/LCPQ/quantum_package
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Improved parallel scaling of Davidson
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600512300c
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@ -132,11 +132,9 @@ subroutine run_wf
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! --------
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call wall_time(t0)
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if (zmq_get_psi_notouch(zmq_to_qp_run_socket,1) == -1) cycle
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if (zmq_get_N_states_diag(zmq_to_qp_run_socket,1) == -1) cycle
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if (zmq_get_dvector(zmq_to_qp_run_socket,1,'energy',energy,N_states_diag) == -1) cycle
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if (zmq_get_psi_bilinear(zmq_to_qp_run_socket,1) == -1) cycle
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SOFT_TOUCH psi_det psi_coef psi_det_size N_det N_states psi_bilinear_matrix_values psi_bilinear_matrix_rows psi_bilinear_matrix_columns psi_bilinear_matrix_order
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if (zmq_get_dvector(zmq_to_qp_run_socket,1,'energy',energy,N_states_diag) == -1) cycle
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call wall_time(t1)
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if (mpi_master) then
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@ -299,69 +299,64 @@ subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,N_st,sze)
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double precision, allocatable :: u_t(:,:)
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: u_t
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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 psi_bilinear_matrix_values psi_bilinear_matrix_columns_loc
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PROVIDE ref_bitmask_energy nproc
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PROVIDE mpi_initialized
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call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,'davidson')
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if (zmq_put_psi(zmq_to_qp_run_socket,1) == -1) then
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stop 'Unable to put psi on ZMQ server'
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if (zmq_put_N_states_diag(zmq_to_qp_run_socket, 1) == -1) then
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stop 'Unable to put N_states_diag on ZMQ server'
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endif
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if (zmq_put_psi_bilinear(zmq_to_qp_run_socket,1) == -1) then
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stop 'Unable to put psi on ZMQ server'
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endif
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if (zmq_put_N_states_diag(zmq_to_qp_run_socket, 1) == -1) then
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stop 'Unable to put N_states_diag on ZMQ server'
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endif
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energy = 0.d0
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if (zmq_put_dvector(zmq_to_qp_run_socket,1,'energy',energy,size(energy)) == -1) then
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stop 'Unable to put energy on ZMQ server'
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endif
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! Create tasks
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! ============
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integer :: istep, imin, imax, ishift
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double precision :: w, max_workload, N_det_inv
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integer :: istep, imin, imax, ishift, ipos
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integer, external :: add_task_to_taskserver
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w = 0.d0
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integer, parameter :: tasksize=10000
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character*(100000) :: task
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istep=1
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ishift=0
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imin=1
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N_det_inv = 1.d0/dble(N_det)
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max_workload = 10000.d0
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do imax=1,N_det
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w = w + 1.d0
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if (w > max_workload) then
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do ishift=0,istep-1
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write(task,'(4(I9,1X),1A)') imin, imax, ishift, istep, '|'
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if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task)) == -1) then
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ipos=1
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do imin=1,N_det,10000
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imax = min(N_det,imin-1+tasksize)
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do ishift=0,istep-1
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write(task(ipos:ipos+50),'(4(I11,1X),1X,1A)') imin, imax, ishift, istep, '|'
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ipos = ipos+50
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if (ipos > 100000-50) then
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if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then
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stop 'Unable to add task'
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endif
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enddo
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imin = imax+1
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w = 0.d0
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endif
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enddo
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if (w > 0.d0) then
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imax = N_det
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do ishift=0,istep-1
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write(task,'(4(I9,1X),1A)') imin, imax, ishift, istep, '|'
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if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task)) == -1) then
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stop 'Unable to add task'
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ipos=1
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endif
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enddo
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enddo
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if (ipos > 1) then
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if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then
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stop 'Unable to add task'
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endif
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ipos=1
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endif
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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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print *, irp_here, ': Failed in zmq_set_running'
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endif
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if (.True.) then
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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 psi_bilinear_matrix_values psi_bilinear_matrix_columns_loc
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PROVIDE ref_bitmask_energy nproc
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PROVIDE mpi_initialized
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endif
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allocate(u_t(N_st,N_det))
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do k=1,N_st
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@ -379,7 +374,6 @@ subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,N_st,sze)
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ASSERT (N_st == N_states_diag)
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ASSERT (sze >= N_det)
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character*(512) :: task
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integer :: rc, ni, nj
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integer*8 :: rc8
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double precision :: energy(N_st)
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@ -120,29 +120,63 @@ integer function zmq_put_psi_bilinear(zmq_to_qp_run_socket,worker_id)
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integer, intent(in) :: worker_id
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character*(256) :: msg
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integer*8, external :: zmq_put_psi_bilinear_matrix_values
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integer*8, external :: zmq_put_psi_bilinear_matrix_rows
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integer*8, external :: zmq_put_psi_bilinear_matrix_columns
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integer*8, external :: zmq_put_psi_bilinear_matrix_order
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zmq_put_psi_bilinear = 0
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integer, external :: zmq_put_psi
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if (zmq_put_psi(zmq_to_qp_run_socket, worker_id) == -1) then
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zmq_put_psi_bilinear = -1
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return
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endif
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integer*8, external :: zmq_put_psi_bilinear_matrix_columns
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if (zmq_put_psi_bilinear_matrix_rows(zmq_to_qp_run_socket, worker_id) == -1) then
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zmq_put_psi_bilinear = -1
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return
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endif
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integer*8, external :: zmq_put_psi_bilinear_matrix_rows
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if (zmq_put_psi_bilinear_matrix_columns(zmq_to_qp_run_socket, worker_id) == -1) then
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zmq_put_psi_bilinear = -1
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return
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endif
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integer*8, external :: zmq_put_psi_bilinear_matrix_order
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if (zmq_put_psi_bilinear_matrix_order(zmq_to_qp_run_socket, worker_id) == -1) then
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zmq_put_psi_bilinear = -1
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return
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endif
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integer*8, external :: zmq_put_psi_bilinear_matrix_values
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if (zmq_put_psi_bilinear_matrix_values(zmq_to_qp_run_socket, worker_id) == -1) then
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zmq_put_psi_bilinear = -1
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return
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endif
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integer*8, external :: zmq_put_N_det_alpha_unique
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if (zmq_put_N_det_alpha_unique(zmq_to_qp_run_socket,worker_id) == -1) then
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zmq_put_psi_bilinear = -1
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return
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endif
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integer*8, external :: zmq_put_N_det_beta_unique
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if (zmq_put_N_det_beta_unique(zmq_to_qp_run_socket,worker_id) == -1) then
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zmq_put_psi_bilinear = -1
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return
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endif
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integer*8, external :: zmq_put_psi_det_alpha_unique
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if (zmq_put_psi_det_alpha_unique(zmq_to_qp_run_socket,worker_id) == -1) then
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zmq_put_psi_bilinear = -1
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return
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endif
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integer*8, external :: zmq_put_psi_det_beta_unique
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if (zmq_put_psi_det_beta_unique(zmq_to_qp_run_socket,worker_id) == -1) then
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zmq_put_psi_bilinear = -1
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return
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endif
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end
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@ -155,10 +189,11 @@ integer function zmq_get_psi_bilinear(zmq_to_qp_run_socket, worker_id)
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integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket
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integer, intent(in) :: worker_id
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integer*8, external :: zmq_get_psi_bilinear_matrix_values
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integer*8, external :: zmq_get_psi_bilinear_matrix_rows
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integer*8, external :: zmq_get_psi_bilinear_matrix_columns
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integer*8, external :: zmq_get_psi_bilinear_matrix_order
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integer, external :: zmq_get_psi_notouch
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if (zmq_get_psi_notouch(zmq_to_qp_run_socket,1) == -1) then
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zmq_get_psi_bilinear = -1
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return
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endif
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zmq_get_psi_bilinear= 0
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@ -182,23 +217,56 @@ integer function zmq_get_psi_bilinear(zmq_to_qp_run_socket, worker_id)
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allocate(psi_bilinear_matrix_order(N_det))
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endif
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integer*8, external :: zmq_get_psi_bilinear_matrix_values
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if (zmq_get_psi_bilinear_matrix_values(zmq_to_qp_run_socket, worker_id) == -1_8) then
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zmq_get_psi_bilinear = -1
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return
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endif
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integer*8, external :: zmq_get_psi_bilinear_matrix_rows
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if (zmq_get_psi_bilinear_matrix_rows(zmq_to_qp_run_socket, worker_id) == -1_8) then
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zmq_get_psi_bilinear = -1
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return
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endif
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integer*8, external :: zmq_get_psi_bilinear_matrix_columns
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if (zmq_get_psi_bilinear_matrix_columns(zmq_to_qp_run_socket, worker_id) == -1_8) then
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zmq_get_psi_bilinear = -1
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return
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endif
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integer*8, external :: zmq_get_psi_bilinear_matrix_order
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if (zmq_get_psi_bilinear_matrix_order(zmq_to_qp_run_socket, worker_id) == -1_8) then
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zmq_get_psi_bilinear = -1
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return
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endif
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SOFT_TOUCH psi_bilinear_matrix_values psi_bilinear_matrix_rows psi_bilinear_matrix_columns psi_bilinear_matrix_order
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integer*8, external :: zmq_get_N_det_alpha_unique
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if (zmq_get_N_det_alpha_unique(zmq_to_qp_run_socket,worker_id) == -1) then
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zmq_get_psi_bilinear = -1
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return
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endif
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integer*8, external :: zmq_get_N_det_beta_unique
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if (zmq_get_N_det_beta_unique(zmq_to_qp_run_socket,worker_id) == -1) then
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zmq_get_psi_bilinear = -1
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return
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endif
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integer*8, external :: zmq_get_psi_det_alpha_unique
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if (zmq_get_psi_det_alpha_unique(zmq_to_qp_run_socket,worker_id) == -1) then
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zmq_get_psi_bilinear = -1
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return
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endif
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integer*8, external :: zmq_get_psi_det_beta_unique
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if (zmq_get_psi_det_beta_unique(zmq_to_qp_run_socket,worker_id) == -1) then
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zmq_get_psi_bilinear = -1
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return
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endif
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SOFT_TOUCH psi_bilinear_matrix_values psi_bilinear_matrix_rows psi_bilinear_matrix_columns psi_bilinear_matrix_order psi_det psi_coef psi_det_size N_det N_states psi_det_beta_unique psi_det_alpha_unique N_det_beta_unique N_det_alpha_unique
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end
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@ -304,6 +372,8 @@ SUBST [ X ]
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N_states ;;
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N_det ;;
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N_det_alpha_unique ;;
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N_det_beta_unique ;;
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psi_det_size ;;
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END_TEMPLATE
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@ -364,6 +434,8 @@ end
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SUBST [ X ]
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psi_det ;;
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psi_det_alpha_unique ;;
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psi_det_beta_unique ;;
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END_TEMPLATE
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