mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-16 17:48:32 +02:00
120 lines
3.6 KiB
Fortran
120 lines
3.6 KiB
Fortran
|
subroutine ZMQ_selection(N_in, pt2)
|
||
|
use f77_zmq
|
||
|
use selection_types
|
||
|
|
||
|
implicit none
|
||
|
|
||
|
character*(512) :: task
|
||
|
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
|
||
|
integer, intent(in) :: N_in
|
||
|
type(selection_buffer) :: b
|
||
|
integer :: i, N
|
||
|
integer, external :: omp_get_thread_num
|
||
|
double precision, intent(out) :: pt2(N_states)
|
||
|
|
||
|
|
||
|
N = max(N_in,1)
|
||
|
provide nproc
|
||
|
provide ci_electronic_energy
|
||
|
call new_parallel_job(zmq_to_qp_run_socket,"selection")
|
||
|
call zmq_put_psi(zmq_to_qp_run_socket,1,ci_electronic_energy,size(ci_electronic_energy))
|
||
|
call zmq_set_running(zmq_to_qp_run_socket)
|
||
|
call create_selection_buffer(N, N*8, b)
|
||
|
|
||
|
integer :: i_generator, i_generator_start, i_generator_max, step
|
||
|
! step = int(max(1.,10*elec_num/mo_tot_num)
|
||
|
|
||
|
step = int(5000000.d0 / dble(N_int * N_states * elec_num * elec_num * mo_tot_num * mo_tot_num ))
|
||
|
step = max(1,step)
|
||
|
do i= N_det_generators, 1, -step
|
||
|
i_generator_start = max(i-step+1,1)
|
||
|
i_generator_max = i
|
||
|
write(task,*) i_generator_start, i_generator_max, 1, N
|
||
|
call add_task_to_taskserver(zmq_to_qp_run_socket,task)
|
||
|
end do
|
||
|
|
||
|
!$OMP PARALLEL DEFAULT(none) SHARED(b, pt2) PRIVATE(i) NUM_THREADS(nproc+1) shared(ci_electronic_energy_is_built, n_det_generators_is_built, n_states_is_built, n_int_is_built, nproc_is_built)
|
||
|
i = omp_get_thread_num()
|
||
|
if (i==0) then
|
||
|
call selection_collector(b, pt2)
|
||
|
else
|
||
|
call selection_slave_inproc(i)
|
||
|
endif
|
||
|
!$OMP END PARALLEL
|
||
|
call end_parallel_job(zmq_to_qp_run_socket, 'selection')
|
||
|
if (N_in > 0) then
|
||
|
call fill_H_apply_buffer_no_selection(b%cur,b%det,N_int,0) !!! PAS DE ROBIN
|
||
|
call copy_H_apply_buffer_to_wf()
|
||
|
endif
|
||
|
end subroutine
|
||
|
|
||
|
|
||
|
subroutine selection_slave_inproc(i)
|
||
|
implicit none
|
||
|
integer, intent(in) :: i
|
||
|
|
||
|
call run_selection_slave(1,i,ci_electronic_energy)
|
||
|
end
|
||
|
|
||
|
subroutine pt2_slave_inproc(i)
|
||
|
implicit none
|
||
|
integer, intent(in) :: i
|
||
|
|
||
|
call run_pt2_slave(1,i,ci_electronic_energy)
|
||
|
end
|
||
|
|
||
|
subroutine selection_collector(b, pt2)
|
||
|
use f77_zmq
|
||
|
use selection_types
|
||
|
use bitmasks
|
||
|
implicit none
|
||
|
|
||
|
|
||
|
type(selection_buffer), intent(inout) :: b
|
||
|
double precision, intent(out) :: pt2(N_states)
|
||
|
double precision :: pt2_mwen(N_states)
|
||
|
integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
|
||
|
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
|
||
|
|
||
|
integer(ZMQ_PTR), external :: new_zmq_pull_socket
|
||
|
integer(ZMQ_PTR) :: zmq_socket_pull
|
||
|
|
||
|
integer :: msg_size, rc, more
|
||
|
integer :: acc, i, j, robin, N, ntask
|
||
|
double precision, allocatable :: val(:)
|
||
|
integer(bit_kind), allocatable :: det(:,:,:)
|
||
|
integer, allocatable :: task_id(:)
|
||
|
integer :: done
|
||
|
real :: time, time0
|
||
|
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
|
||
|
zmq_socket_pull = new_zmq_pull_socket()
|
||
|
allocate(val(b%N), det(N_int, 2, b%N), task_id(N_det))
|
||
|
done = 0
|
||
|
more = 1
|
||
|
pt2(:) = 0d0
|
||
|
call CPU_TIME(time0)
|
||
|
do while (more == 1)
|
||
|
call pull_selection_results(zmq_socket_pull, pt2_mwen, val(1), det(1,1,1), N, task_id, ntask)
|
||
|
pt2 += pt2_mwen
|
||
|
do i=1, N
|
||
|
call add_to_selection_buffer(b, det(1,1,i), val(i))
|
||
|
end do
|
||
|
|
||
|
do i=1, ntask
|
||
|
if(task_id(i) == 0) then
|
||
|
print *, "Error in collector"
|
||
|
endif
|
||
|
call zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id(i),more)
|
||
|
end do
|
||
|
done += ntask
|
||
|
call CPU_TIME(time)
|
||
|
! print *, "DONE" , done, time - time0
|
||
|
end do
|
||
|
|
||
|
|
||
|
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
|
||
|
call end_zmq_pull_socket(zmq_socket_pull)
|
||
|
call sort_selection_buffer(b)
|
||
|
end subroutine
|
||
|
|