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https://github.com/LCPQ/quantum_package
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137 lines
3.6 KiB
Fortran
137 lines
3.6 KiB
Fortran
program selection_slave
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implicit none
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BEGIN_DOC
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! Helper program to compute the PT2 in distributed mode.
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END_DOC
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read_wf = .False.
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distributed_davidson = .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_wf
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end
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subroutine provide_everything
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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 n_states_diag
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PROVIDE pt2_e0_denominator mo_tot_num N_int fragment_count ci_energy mpi_master zmq_state zmq_context
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PROVIDE psi_det psi_coef
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end
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subroutine run_wf
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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(3)
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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_get_psi, zmq_get_N_det_selectors
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integer, external :: zmq_get_N_states_diag
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call provide_everything
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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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zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
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do
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call wait_for_states(states,zmq_state,size(states))
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print *, trim(zmq_state)
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if(zmq_state(1:7) == 'Stopped') then
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exit
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else 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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if (zmq_get_psi(zmq_to_qp_run_socket,1) == -1) cycle
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if (zmq_get_N_det_generators (zmq_to_qp_run_socket, 1) == -1) cycle
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if (zmq_get_N_det_selectors(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) == -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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!$OMP PARALLEL PRIVATE(i)
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i = omp_get_thread_num()
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call run_selection_slave(0,i,energy)
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!$OMP END PARALLEL
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print *, 'Selection done'
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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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print *, 'Davidson'
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call wall_time(t0)
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if (zmq_get_psi(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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call wall_time(t1)
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call write_double(6,(t1-t0),'Broadcast time')
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call omp_set_nested(.True.)
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call davidson_slave_tcp(0)
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call omp_set_nested(.False.)
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print *, 'Davidson done'
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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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print *, 'PT2'
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call wall_time(t0)
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if (zmq_get_psi(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) == -1) cycle
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if (zmq_get_N_det_generators (zmq_to_qp_run_socket, 1) == -1) cycle
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if (zmq_get_N_det_selectors(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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logical :: lstop
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lstop = .False.
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!$OMP PARALLEL PRIVATE(i)
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i = omp_get_thread_num()
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call run_pt2_slave(0,i,energy,lstop)
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!$OMP END PARALLEL
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print *, 'PT2 done'
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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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end do
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IRP_IF MPI
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call MPI_finalize(i)
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IRP_ENDIF
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end
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