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https://github.com/QuantumPackage/qp2.git
synced 2024-12-21 11:03:29 +01:00
349 lines
11 KiB
Fortran
349 lines
11 KiB
Fortran
subroutine run_slave_cipsi
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BEGIN_DOC
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! Helper program for distributed parallelism
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END_DOC
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implicit none
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call omp_set_max_active_levels(1)
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distributed_davidson = .False.
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read_wf = .False.
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SOFT_TOUCH read_wf distributed_davidson
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call provide_everything
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call switch_qp_run_to_master
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call run_slave_main
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end
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subroutine provide_everything
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PROVIDE H_apply_buffer_allocated mo_two_e_integrals_in_map psi_det_generators psi_coef_generators 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 psi_det psi_coef 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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end
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subroutine run_slave_main
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use f77_zmq
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implicit none
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IRP_IF MPI
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include 'mpif.h'
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IRP_ENDIF
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integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
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integer(ZMQ_PTR) :: zmq_to_qp_run_socket
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double precision :: energy(N_states)
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character*(64) :: states(10)
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character*(64) :: old_state
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integer :: rc, i, ierr
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double precision :: t0, t1
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integer, external :: zmq_get_dvector, zmq_get_N_det_generators
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integer, external :: zmq_get8_dvector
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integer, external :: zmq_get_ivector
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integer, external :: zmq_get_psi, zmq_get_N_det_selectors, zmq_get_psi_bilinear
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integer, external :: zmq_get_psi_notouch
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integer, external :: zmq_get_N_states_diag
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zmq_context = f77_zmq_ctx_new ()
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states(1) = 'selection'
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states(2) = 'davidson'
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states(3) = 'pt2'
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old_state = 'Waiting'
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zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
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PROVIDE psi_det psi_coef threshold_generators state_average_weight mpi_master
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PROVIDE zmq_state N_det_selectors pt2_stoch_istate N_det pt2_e0_denominator
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PROVIDE N_det_generators N_states N_states_diag pt2_e0_denominator mpi_rank
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IRP_IF MPI
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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IRP_ENDIF
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do
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if (mpi_master) then
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call wait_for_states(states,zmq_state,size(states))
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if (zmq_state(1:64) == old_state(1:64)) then
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call usleep(200)
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cycle
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else
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old_state(1:64) = zmq_state(1:64)
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endif
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print *, trim(zmq_state)
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endif
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IRP_IF MPI_DEBUG
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print *, irp_here, mpi_rank
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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IRP_ENDIF
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IRP_IF MPI
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call MPI_BCAST (zmq_state, 128, MPI_CHARACTER, 0, MPI_COMM_WORLD, ierr)
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if (ierr /= MPI_SUCCESS) then
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print *, irp_here, 'error in broadcast of zmq_state'
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endif
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IRP_ENDIF
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if(zmq_state(1:7) == 'Stopped') then
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exit
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endif
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if (zmq_state(1:9) == 'selection') then
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! Selection
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! ---------
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call wall_time(t0)
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IRP_IF MPI_DEBUG
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call mpi_print('zmq_get_psi')
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IRP_ENDIF
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if (zmq_get_psi(zmq_to_qp_run_socket,1) == -1) cycle
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IRP_IF MPI_DEBUG
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call mpi_print('zmq_get_dvector threshold_generators')
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IRP_ENDIF
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if (zmq_get_dvector(zmq_to_qp_run_socket,1,'threshold_generators',(/threshold_generators/),1) == -1) cycle
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IRP_IF MPI_DEBUG
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call mpi_print('zmq_get_dvector energy')
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IRP_ENDIF
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if (zmq_get_dvector(zmq_to_qp_run_socket,1,'energy',energy,N_states) == -1) cycle
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IRP_IF MPI_DEBUG
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call mpi_print('zmq_get_N_det_generators')
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IRP_ENDIF
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if (zmq_get_N_det_generators (zmq_to_qp_run_socket, 1) == -1) cycle
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IRP_IF MPI_DEBUG
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call mpi_print('zmq_get_N_det_selectors')
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IRP_ENDIF
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if (zmq_get_N_det_selectors(zmq_to_qp_run_socket, 1) == -1) cycle
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IRP_IF MPI_DEBUG
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call mpi_print('zmq_get_dvector state_average_weight')
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IRP_ENDIF
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if (zmq_get_dvector(zmq_to_qp_run_socket,1,'state_average_weight',state_average_weight,N_states) == -1) cycle
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IRP_IF MPI_DEBUG
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call mpi_print('zmq_get_dvector selection_weight')
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IRP_ENDIF
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if (zmq_get_dvector(zmq_to_qp_run_socket,1,'selection_weight',selection_weight,N_states) == -1) cycle
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pt2_e0_denominator(1:N_states) = energy(1:N_states)
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TOUCH pt2_e0_denominator state_average_weight threshold_generators selection_weight psi_det psi_coef
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if (mpi_master) then
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print *, 'N_det', N_det
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print *, 'N_det_generators', N_det_generators
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print *, 'N_det_selectors', N_det_selectors
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print *, 'pt2_e0_denominator', pt2_e0_denominator
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print *, 'pt2_stoch_istate', pt2_stoch_istate
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print *, 'state_average_weight', state_average_weight
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print *, 'selection_weight', selection_weight
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endif
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call wall_time(t1)
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call write_double(6,(t1-t0),'Broadcast time')
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IRP_IF MPI_DEBUG
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call mpi_print('Entering OpenMP section')
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IRP_ENDIF
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!$OMP PARALLEL PRIVATE(i)
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i = omp_get_thread_num()
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call run_selection_slave(0,i,energy)
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!$OMP END PARALLEL
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print *, mpi_rank, ': Selection done'
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IRP_IF MPI
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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if (ierr /= MPI_SUCCESS) then
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print *, irp_here, 'error in barrier'
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endif
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IRP_ENDIF
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call mpi_print('----------')
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else if (zmq_state(1:8) == 'davidson') then
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! Davidson
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! --------
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call wall_time(t0)
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IRP_IF MPI_DEBUG
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call mpi_print('zmq_get_N_states_diag')
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IRP_ENDIF
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if (zmq_get_N_states_diag(zmq_to_qp_run_socket,1) == -1) cycle
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IRP_IF MPI_DEBUG
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call mpi_print('zmq_get_psi')
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IRP_ENDIF
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if (zmq_get_psi(zmq_to_qp_run_socket,1) == -1) cycle
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call wall_time(t1)
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call write_double(6,(t1-t0),'Broadcast time')
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!---
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call omp_set_max_active_levels(8)
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call davidson_slave_tcp(0)
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call omp_set_max_active_levels(1)
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print *, mpi_rank, ': Davidson done'
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!---
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IRP_IF MPI
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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if (ierr /= MPI_SUCCESS) then
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print *, irp_here, 'error in barrier'
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endif
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IRP_ENDIF
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call mpi_print('----------')
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else if (zmq_state(1:3) == 'pt2') then
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! PT2
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! ---
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IRP_IF MPI
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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if (ierr /= MPI_SUCCESS) then
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print *, irp_here, 'error in barrier'
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endif
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IRP_ENDIF
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call wall_time(t0)
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IRP_IF MPI_DEBUG
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call mpi_print('zmq_get_psi')
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IRP_ENDIF
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if (zmq_get_psi(zmq_to_qp_run_socket,1) == -1) cycle
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IRP_IF MPI_DEBUG
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call mpi_print('zmq_get_N_det_generators')
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IRP_ENDIF
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if (zmq_get_N_det_generators (zmq_to_qp_run_socket, 1) == -1) cycle
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IRP_IF MPI_DEBUG
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call mpi_print('zmq_get_N_det_selectors')
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IRP_ENDIF
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if (zmq_get_N_det_selectors(zmq_to_qp_run_socket, 1) == -1) cycle
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IRP_IF MPI_DEBUG
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call mpi_print('zmq_get_dvector threshold_generators')
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IRP_ENDIF
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if (zmq_get_dvector(zmq_to_qp_run_socket,1,'threshold_generators',(/threshold_generators/),1) == -1) cycle
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IRP_IF MPI_DEBUG
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call mpi_print('zmq_get_dvector energy')
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IRP_ENDIF
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if (zmq_get_dvector(zmq_to_qp_run_socket,1,'energy',energy,N_states) == -1) cycle
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IRP_IF MPI_DEBUG
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call mpi_print('zmq_get_ivector pt2_stoch_istate')
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IRP_ENDIF
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if (zmq_get_ivector(zmq_to_qp_run_socket,1,'pt2_stoch_istate',pt2_stoch_istate,1) == -1) cycle
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IRP_IF MPI_DEBUG
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call mpi_print('zmq_get_dvector state_average_weight')
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IRP_ENDIF
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if (zmq_get_dvector(zmq_to_qp_run_socket,1,'state_average_weight',state_average_weight,N_states) == -1) cycle
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IRP_IF MPI_DEBUG
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call mpi_print('zmq_get_dvector selection_weight')
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IRP_ENDIF
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if (zmq_get_dvector(zmq_to_qp_run_socket,1,'selection_weight',selection_weight,N_states) == -1) cycle
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pt2_e0_denominator(1:N_states) = energy(1:N_states)
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SOFT_TOUCH pt2_e0_denominator state_average_weight pt2_stoch_istate threshold_generators selection_weight psi_det psi_coef N_det_generators N_det_selectors
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call wall_time(t1)
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call write_double(6,(t1-t0),'Broadcast time')
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IRP_IF MPI
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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if (ierr /= MPI_SUCCESS) then
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print *, irp_here, 'error in barrier'
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endif
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IRP_ENDIF
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IRP_IF MPI_DEBUG
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call mpi_print('Entering OpenMP section')
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IRP_ENDIF
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if (.true.) then
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integer :: nproc_target, ii
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double precision :: mem_collector, mem, rss
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call resident_memory(rss)
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nproc_target = nthreads_pt2
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ii = min(N_det, (elec_alpha_num*(mo_num-elec_alpha_num))**2)
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do
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mem = rss + & !
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nproc_target * 8.d0 * & ! bytes
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( 0.5d0*pt2_n_tasks_max & ! task_id
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+ 64.d0*pt2_n_tasks_max & ! task
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+ 3.d0*pt2_n_tasks_max*N_states & ! pt2, variance, norm
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+ 1.d0*pt2_n_tasks_max & ! i_generator, subset
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+ 3.d0*(N_int*2.d0*ii+ ii) & ! selection buffer
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+ 1.d0*(N_int*2.d0*ii+ ii) & ! sort selection buffer
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+ 2.0d0*(ii) & ! preinteresting, interesting,
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! prefullinteresting, fullinteresting
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+ 2.0d0*(N_int*2*ii) & ! minilist, fullminilist
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+ 1.0d0*(N_states*mo_num*mo_num) & ! mat
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) / 1024.d0**3
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if (nproc_target == 0) then
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call check_mem(mem,irp_here)
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nproc_target = 1
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exit
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endif
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if (mem+rss < qp_max_mem) then
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exit
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endif
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nproc_target = nproc_target - 1
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enddo
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if (N_det > 100000) then
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if (mpi_master) then
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print *, 'N_det', N_det
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print *, 'N_det_generators', N_det_generators
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print *, 'N_det_selectors', N_det_selectors
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print *, 'pt2_e0_denominator', pt2_e0_denominator
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print *, 'pt2_stoch_istate', pt2_stoch_istate
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print *, 'state_average_weight', state_average_weight
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print *, 'selection_weight', selection_weight
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print *, 'Number of threads', nproc_target
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endif
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if (h0_type == 'CFG') then
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PROVIDE det_to_configuration
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endif
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PROVIDE global_selection_buffer pt2_N_teeth pt2_F N_det_generators
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PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
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PROVIDE psi_bilinear_matrix_rows psi_det_sorted_tc_order psi_bilinear_matrix_order
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PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
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PROVIDE psi_bilinear_matrix_transp_order psi_selectors_coef_transp psi_det_sorted_tc
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PROVIDE psi_det_hii selection_weight pseudo_sym pt2_min_parallel_tasks
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if (mpi_master) then
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print *, 'Running PT2'
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endif
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!$OMP PARALLEL PRIVATE(i) NUM_THREADS(nproc_target+1)
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i = omp_get_thread_num()
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call run_pt2_slave(0,i,pt2_e0_denominator)
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!$OMP END PARALLEL
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FREE state_average_weight
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print *, mpi_rank, ': PT2 done'
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print *, '-------'
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endif
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endif
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IRP_IF MPI
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call MPI_BARRIER(MPI_COMM_WORLD, ierr)
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if (ierr /= MPI_SUCCESS) then
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print *, irp_here, 'error in barrier'
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endif
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IRP_ENDIF
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call mpi_print('----------')
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endif
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end do
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IRP_IF MPI
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call MPI_finalize(ierr)
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IRP_ENDIF
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end
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