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https://github.com/QuantumPackage/qp2.git
synced 2024-08-24 21:21:47 +02:00
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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commit
aae3abf4db
@ -34,6 +34,12 @@ doc: If |true|, a memory-mapped file may be used to store the W and S2 vectors i
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default: True
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interface: ezfio,provider,ocaml
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[csf_based]
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type: logical
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doc: If |true|, use the CSF-based algorithm
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default: False
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interface: ezfio,provider,ocaml
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[distributed_davidson]
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type: logical
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doc: If |true|, use the distributed algorithm
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@ -52,3 +58,8 @@ doc: Maximum number of determinants where |H| is fully diagonalized
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interface: ezfio,provider,ocaml
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default: 1000
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[without_diagonal]
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type: logical
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doc: If |true|, don't use denominator
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default: False
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interface: ezfio,provider,ocaml
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@ -447,14 +447,24 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
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! Compute residual vector and davidson step
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! -----------------------------------------
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!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,k)
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do k=1,N_st_diag
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do i=1,sze
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U(i,k) = (lambda(k) * U(i,k) - W(i,k) ) &
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/max(H_jj(i) - lambda (k),1.d-2)
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if (without_diagonal) then
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!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,k)
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do k=1,N_st_diag
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do i=1,sze
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U(i,k) = (lambda(k) * U(i,k) - W(i,k) ) &
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/max(H_jj(i) - lambda (k),1.d-2)
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enddo
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enddo
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enddo
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!$OMP END PARALLEL DO
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!$OMP END PARALLEL DO
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else
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!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,k)
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do k=1,N_st_diag
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do i=1,sze
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U(i,k) = (lambda(k) * U(i,k) - W(i,k) )
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enddo
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enddo
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!$OMP END PARALLEL DO
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endif
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do k=1,N_st
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residual_norm(k) = u_dot_u(U(1,k),sze)
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@ -56,9 +56,7 @@ END_PROVIDER
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enddo
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enddo
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! Deactivated temporarily: bug in N_csf
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! do_csf = s2_eig .and. only_expected_s2 .and. (expected_s2 == 0.d0)
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do_csf = .False.
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do_csf = s2_eig .and. only_expected_s2 .and. csf_based
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if (diag_algorithm == "Davidson") then
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@ -46,7 +46,7 @@ subroutine u_0_H_u_0(e_0,u_0,n,keys_tmp,Nint,N_st,sze)
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do i=1,N_st
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norm = u_dot_u(u_0(1,i),n)
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if (norm /= 0.d0) then
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e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),n)
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e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),n) / dsqrt(norm)
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else
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e_0(i) = 0.d0
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endif
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@ -75,8 +75,8 @@ subroutine u_0_HS2_u_0(e_0,s_0,u_0,n,keys_tmp,Nint,N_st,sze)
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do i=1,N_st
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norm = u_dot_u(u_0(1,i),n)
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if (norm /= 0.d0) then
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e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),n)
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s_0(i) = u_dot_v(s_vec(1,i),u_0(1,i),n)
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e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),n)/norm
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s_0(i) = u_dot_v(s_vec(1,i),u_0(1,i),n)/norm
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else
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e_0(i) = 0.d0
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s_0(i) = 0.d0
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@ -1,4 +1,3 @@
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BEGIN_PROVIDER [ double precision, mo_overlap,(mo_num,mo_num) ]
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implicit none
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BEGIN_DOC
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@ -296,6 +296,12 @@ end
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! If true, the excitation is banned in the selection. Useful with local MOs.
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END_DOC
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banned_excitation = .False.
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use_banned_excitation = .False.
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! DEACTIVATED
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return
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! DEACTIVATED
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integer :: i,j, icount
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integer(key_kind) :: idx
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double precision :: tmp
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@ -127,9 +127,9 @@ function zmq_port(ishift)
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END_DOC
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integer, intent(in) :: ishift
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character*(8) :: zmq_port
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!$OMP CRITICAL(write)
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!$OMP CRITICAL
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write(zmq_port,'(I8)') zmq_port_start+ishift
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!$OMP END CRITICAL(write)
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!$OMP END CRITICAL
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zmq_port = adjustl(trim(zmq_port))
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end
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@ -520,9 +520,9 @@ subroutine new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,name_in)
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zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
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zmq_socket_pull = new_zmq_pull_socket ()
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!$OMP CRITICAL(write)
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!$OMP CRITICAL
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write(name,'(A,I8.8)') trim(name_in)//'.', icount
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!$OMP END CRITICAL(write)
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!$OMP END CRITICAL
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sze = len(trim(name))
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zmq_state = trim(name)
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call lowercase(name,sze)
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@ -586,9 +586,9 @@ subroutine end_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,name_in)
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integer, save :: icount=0
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icount = icount+1
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!$OMP CRITICAL(write)
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!$OMP CRITICAL
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write(name,'(A,I8.8)') trim(name_in)//'.', icount
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!$OMP END CRITICAL(write)
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!$OMP END CRITICAL
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sze = len(trim(name))
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call lowercase(name,sze)
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if (name /= zmq_state) then
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@ -710,9 +710,9 @@ integer function disconnect_from_taskserver_state(zmq_to_qp_run_socket, worker_i
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disconnect_from_taskserver_state = -1
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!$OMP CRITICAL(write)
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!$OMP CRITICAL
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write(message,*) 'disconnect '//trim(state), worker_id
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!$OMP END CRITICAL(write)
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!$OMP END CRITICAL
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sze = min(510,len(trim(message)))
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rc = f77_zmq_send(zmq_to_qp_run_socket, trim(message), sze, 0)
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@ -789,9 +789,9 @@ integer function zmq_abort(zmq_to_qp_run_socket)
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character*(512) :: message
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zmq_abort = 0
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!$OMP CRITICAL(write)
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!$OMP CRITICAL
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write(message,*) 'abort '
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!$OMP END CRITICAL(write)
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!$OMP END CRITICAL
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sze = len(trim(message))
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@ -833,9 +833,9 @@ integer function task_done_to_taskserver(zmq_to_qp_run_socket, worker_id, task_i
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task_done_to_taskserver = 0
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!$OMP CRITICAL(write)
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!$OMP CRITICAL
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write(message,*) 'task_done '//trim(zmq_state), worker_id, task_id
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!$OMP END CRITICAL(write)
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!$OMP END CRITICAL
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sze = len(trim(message))
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rc = f77_zmq_send(zmq_to_qp_run_socket, trim(message), sze, 0)
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@ -868,11 +868,11 @@ integer function tasks_done_to_taskserver(zmq_to_qp_run_socket, worker_id, task_
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tasks_done_to_taskserver = 0
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!$OMP CRITICAL(write)
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!$OMP CRITICAL
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allocate(character(LEN=64+n_tasks*12) :: message)
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write(fmt,*) '(A,X,A,I10,X,', n_tasks, '(I11,1X))'
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write(message,*) 'task_done '//trim(zmq_state), worker_id, (task_id(k), k=1,n_tasks)
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!$OMP END CRITICAL(write)
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!$OMP END CRITICAL
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sze = len(trim(message))
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rc = f77_zmq_send(zmq_to_qp_run_socket, trim(message), sze, 0)
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@ -914,9 +914,9 @@ integer function get_task_from_taskserver(zmq_to_qp_run_socket,worker_id,task_id
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get_task_from_taskserver = 0
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!$OMP CRITICAL(write)
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!$OMP CRITICAL
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write(message,*) 'get_task '//trim(zmq_state), worker_id
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!$OMP END CRITICAL(write)
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!$OMP END CRITICAL
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sze = len(trim(message))
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rc = f77_zmq_send(zmq_to_qp_run_socket, message, sze, 0)
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@ -977,9 +977,9 @@ integer function get_tasks_from_taskserver(zmq_to_qp_run_socket,worker_id,task_i
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get_tasks_from_taskserver = 0
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!$OMP CRITICAL(write)
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!$OMP CRITICAL
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write(message,'(A,A,X,I10,I10)') 'get_tasks ', trim(zmq_state), worker_id, n_tasks
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!$OMP END CRITICAL(write)
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!$OMP END CRITICAL
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sze = len(trim(message))
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rc = f77_zmq_send(zmq_to_qp_run_socket, message, sze, 0)
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@ -1079,9 +1079,9 @@ integer function zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id,mo
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zmq_delete_task = 0
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!$OMP CRITICAL(write)
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!$OMP CRITICAL
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write(message,*) 'del_task ', zmq_state, task_id
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!$OMP END CRITICAL(write)
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!$OMP END CRITICAL
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rc = f77_zmq_send(zmq_to_qp_run_socket,trim(message),len(trim(message)),0)
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if (rc /= len(trim(message))) then
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zmq_delete_task = -1
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@ -1121,9 +1121,9 @@ integer function zmq_delete_task_async_send(zmq_to_qp_run_socket,task_id,sending
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endif
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zmq_delete_task_async_send = 0
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!$OMP CRITICAL(write)
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!$OMP CRITICAL
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write(message,*) 'del_task ', zmq_state, task_id
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!$OMP END CRITICAL(write)
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!$OMP END CRITICAL
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rc = f77_zmq_send(zmq_to_qp_run_socket,trim(message),len(trim(message)),0)
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if (rc /= len(trim(message))) then
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zmq_delete_task_async_send = -1
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@ -1181,10 +1181,10 @@ integer function zmq_delete_tasks(zmq_to_qp_run_socket,zmq_socket_pull,task_id,n
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allocate(character(LEN=64+n_tasks*12) :: message)
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!$OMP CRITICAL(write)
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!$OMP CRITICAL
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write(fmt,*) '(A,1X,A,1X,', n_tasks, '(I11,1X))'
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write(message,*) 'del_task '//trim(zmq_state), (task_id(k), k=1,n_tasks)
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!$OMP END CRITICAL(write)
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!$OMP END CRITICAL
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rc = f77_zmq_send(zmq_to_qp_run_socket,trim(message),len(trim(message)),0)
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@ -1230,10 +1230,10 @@ integer function zmq_delete_tasks_async_send(zmq_to_qp_run_socket,task_id,n_task
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allocate(character(LEN=64+n_tasks*12) :: message)
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!$OMP CRITICAL(write)
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!$OMP CRITICAL
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write(fmt,*) '(A,1X,A,1X,', n_tasks, '(I11,1X))'
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write(message,*) 'del_task '//trim(zmq_state), (task_id(k), k=1,n_tasks)
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!$OMP END CRITICAL(write)
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!$OMP END CRITICAL
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rc = f77_zmq_send(zmq_to_qp_run_socket,trim(message),len(trim(message)),0)
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