260 lines
9.0 KiB
Fortran
260 lines
9.0 KiB
Fortran
subroutine $subroutine($params_main)
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implicit none
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use omp_lib
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use bitmasks
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use f77_zmq
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BEGIN_DOC
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! Calls H_apply on the HF determinant and selects all connected single and double
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! excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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END_DOC
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$decls_main
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integer :: i
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integer :: i_generator
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double precision :: wall_0, wall_1
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integer(bit_kind), allocatable :: mask(:,:,:)
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integer :: ispin, k
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integer :: rc
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character*(512) :: task
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double precision, allocatable :: fock_diag_tmp(:,:)
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$initialization
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PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map psi_det_generators psi_coef_generators
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integer(ZMQ_PTR), external :: new_zmq_pair_socket, zmq_socket_pull
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integer(ZMQ_PTR) :: zmq_socket_pair
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integer(ZMQ_PTR) :: zmq_to_qp_run_socket
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double precision, allocatable :: pt2_generators(:,:), norm_pert_generators(:,:)
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double precision, allocatable :: H_pert_diag_generators(:,:)
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double precision :: energy(N_st)
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call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,'$subroutine')
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zmq_socket_pair = new_zmq_pair_socket(.True.)
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call zmq_put_psi(zmq_to_qp_run_socket,1)
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call zmq_put_N_det_generators(zmq_to_qp_run_socket, worker_id)
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call zmq_put_N_det_selectors(zmq_to_qp_run_socket, worker_id)
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if (zmq_put_dvector(zmq_to_qp_run_socket,1,'energy',energy,size(energy)) == -1) then
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stop 'Unable to put energy on ZMQ server'
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endif
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do i_generator=1,N_det_generators
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$skip
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write(task,*) i_generator
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call add_task_to_taskserver(zmq_to_qp_run_socket,trim(task))
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enddo
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allocate ( pt2_generators(N_states,N_det_generators), &
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norm_pert_generators(N_states,N_det_generators), &
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H_pert_diag_generators(N_states,N_det_generators) )
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PROVIDE nproc N_states
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PRIVATE(i) &
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!$OMP SHARED(zmq_socket_pair,N_states, pt2_generators, norm_pert_generators, H_pert_diag_generators, n, task_id, i_generator) &
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!$OMP num_threads(nproc+1)
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i = omp_get_thread_num()
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if (i == 0) then
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call $subroutine_collector(zmq_socket_pull)
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integer :: n, task_id
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call pull_pt2(zmq_socket_pair, pt2_generators, norm_pert_generators, H_pert_diag_generators, i_generator, size(pt2_generators), n, task_id)
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else
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call $subroutine_slave_inproc(i)
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endif
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!$OMP END PARALLEL
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call end_zmq_pair_socket(zmq_socket_pair)
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call end_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,'$subroutine')
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$copy_buffer
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$generate_psi_guess
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deallocate ( pt2_generators, norm_pert_generators, H_pert_diag_generators)
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end
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subroutine $subroutine_slave_tcp(iproc)
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implicit none
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integer, intent(in) :: iproc
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BEGIN_DOC
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! Computes a buffer over the network
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END_DOC
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call $subroutine_slave(0,iproc)
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end
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subroutine $subroutine_slave_inproc(iproc)
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implicit none
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integer, intent(in) :: iproc
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BEGIN_DOC
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! Computes a buffer using threads
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END_DOC
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call $subroutine_slave(1,iproc)
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end
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subroutine $subroutine_slave(thread, iproc)
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implicit none
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use omp_lib
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use bitmasks
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use f77_zmq
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integer, intent(in) :: thread
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BEGIN_DOC
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! Calls H_apply on the HF determinant and selects all connected single and double
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! excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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END_DOC
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integer, intent(in) :: iproc
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integer :: i_generator
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double precision :: wall_0, wall_1
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integer(bit_kind), allocatable :: mask(:,:,:)
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integer :: ispin, k
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double precision, allocatable :: fock_diag_tmp(:,:)
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double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:)
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integer :: worker_id, task_id, rc, N_st
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character*(512) :: task
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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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integer(ZMQ_PTR),external :: new_zmq_push_socket
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integer(ZMQ_PTR) :: zmq_socket_push
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zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
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zmq_socket_push = new_zmq_push_socket(thread)
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N_st = N_states
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allocate( pt2(N_st), norm_pert(N_st), H_pert_diag(N_st), &
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mask(N_int,2,6), fock_diag_tmp(2,mo_tot_num+1) )
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call connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread)
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do
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call get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, task)
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if (task_id == 0) exit
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read(task,*) i_generator
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! Compute diagonal of the Fock matrix
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call build_fock_tmp(fock_diag_tmp,psi_det_generators(1,1,i_generator),N_int)
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pt2 = 0.d0
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norm_pert = 0.d0
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H_pert_diag = 0.d0
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! Create bit masks for holes and particles
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do ispin=1,2
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do k=1,N_int
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mask(k,ispin,s_hole) = &
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iand(generators_bitmask(k,ispin,s_hole,i_bitmask_gen), &
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psi_det_generators(k,ispin,i_generator) )
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mask(k,ispin,s_part) = &
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iand(generators_bitmask(k,ispin,s_part,i_bitmask_gen), &
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not(psi_det_generators(k,ispin,i_generator)) )
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mask(k,ispin,d_hole1) = &
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iand(generators_bitmask(k,ispin,d_hole1,i_bitmask_gen), &
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psi_det_generators(k,ispin,i_generator) )
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mask(k,ispin,d_part1) = &
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iand(generators_bitmask(k,ispin,d_part1,i_bitmask_gen), &
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not(psi_det_generators(k,ispin,i_generator)) )
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mask(k,ispin,d_hole2) = &
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iand(generators_bitmask(k,ispin,d_hole2,i_bitmask_gen), &
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psi_det_generators(k,ispin,i_generator) )
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mask(k,ispin,d_part2) = &
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iand(generators_bitmask(k,ispin,d_part2,i_bitmask_gen), &
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not (psi_det_generators(k,ispin,i_generator)) )
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enddo
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enddo
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if($do_double_excitations)then
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call $subroutine_diexc(psi_det_generators(1,1,i_generator), &
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psi_det_generators(1,1,1), &
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mask(1,1,d_hole1), mask(1,1,d_part1), &
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mask(1,1,d_hole2), mask(1,1,d_part2), &
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fock_diag_tmp, i_generator, iproc $params_post)
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endif
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if($do_mono_excitations)then
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call $subroutine_monoexc(psi_det_generators(1,1,i_generator), &
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mask(1,1,s_hole ), mask(1,1,s_part ), &
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fock_diag_tmp, i_generator, iproc $params_post)
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endif
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call task_done_to_taskserver(zmq_to_qp_run_socket, worker_id, task_id)
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call push_pt2(zmq_socket_push,pt2,norm_pert,H_pert_diag,i_generator,N_st,task_id)
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enddo
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call disconnect_from_taskserver(zmq_to_qp_run_socket,zmq_socket_push,worker_id)
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deallocate( mask, fock_diag_tmp, pt2, norm_pert, H_pert_diag )
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call end_zmq_push_socket(zmq_socket_push,thread)
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call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
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end
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subroutine $subroutine_collector(zmq_socket_pull)
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use f77_zmq
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implicit none
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BEGIN_DOC
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! Collects results from the selection in an array of generators
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END_DOC
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integer :: k, rc
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integer(ZMQ_PTR), external :: new_zmq_pull_socket
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integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
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integer*8 :: control, accu
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integer :: n, more, task_id, i_generator
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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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zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
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double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:)
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double precision, allocatable :: pt2_result(:,:), norm_pert_result(:,:), H_pert_diag_result(:,:)
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allocate (pt2(N_states), norm_pert(N_states), H_pert_diag(N_states))
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allocate (pt2_result(N_states,N_det_generators), norm_pert_result(N_states,N_det_generators), &
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H_pert_diag_result(N_states,N_det_generators))
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pt2_result = 0.d0
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norm_pert_result = 0.d0
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H_pert_diag_result = 0.d0
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accu = 0_8
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more = 1
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do while (more == 1)
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call pull_pt2(zmq_socket_pull, pt2, norm_pert, H_pert_diag, i_generator, N_states, n, task_id)
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if (n > 0) then
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do k=1,N_states
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pt2_result(k,i_generator) = pt2(k)
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norm_pert_result(k,i_generator) = norm_pert(k)
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H_pert_diag_result(k,i_generator) = H_pert_diag(k)
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enddo
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accu = accu + 1_8
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call zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id,more)
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endif
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enddo
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call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
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integer(ZMQ_PTR), external :: new_zmq_pair_socket
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integer(ZMQ_PTR) :: socket_result
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socket_result = new_zmq_pair_socket(.False.)
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call push_pt2(socket_result, pt2_result, norm_pert_result, H_pert_diag_result, i_generator, &
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N_states*N_det_generators,0)
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deallocate (pt2, norm_pert, H_pert_diag, pt2_result, norm_pert_result, H_pert_diag_result)
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call end_zmq_pair_socket(socket_result)
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end
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