mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-22 03:23:29 +01:00
217 lines
6.8 KiB
Fortran
217 lines
6.8 KiB
Fortran
|
subroutine ZMQ_selection(N_in, pt2, variance, norm)
|
||
|
|
use f77_zmq
|
||
|
|
use selection_types
|
||
|
|
|
||
|
|
implicit none
|
||
|
|
|
||
|
|
integer(ZMQ_PTR) :: zmq_to_qp_run_socket , zmq_socket_pull
|
||
|
|
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)
|
||
|
|
double precision, intent(out) :: variance(N_states)
|
||
|
|
double precision, intent(out) :: norm(N_states)
|
||
|
|
|
||
|
|
! PROVIDE psi_det psi_coef N_det qp_max_mem N_states pt2_F s2_eig N_det_generators
|
||
|
|
|
||
|
|
N = max(N_in,1)
|
||
|
|
if (.True.) then
|
||
|
|
PROVIDE pt2_e0_denominator nproc
|
||
|
|
PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
|
||
|
|
PROVIDE psi_bilinear_matrix_rows psi_det_sorted_order psi_bilinear_matrix_order
|
||
|
|
PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
|
||
|
|
PROVIDE psi_bilinear_matrix_transp_order
|
||
|
|
|
||
|
|
call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,'selection')
|
||
|
|
|
||
|
|
integer, external :: zmq_put_psi
|
||
|
|
integer, external :: zmq_put_N_det_generators
|
||
|
|
integer, external :: zmq_put_N_det_selectors
|
||
|
|
integer, external :: zmq_put_dvector
|
||
|
|
|
||
|
|
if (zmq_put_psi(zmq_to_qp_run_socket,1) == -1) then
|
||
|
|
stop 'Unable to put psi on ZMQ server'
|
||
|
|
endif
|
||
|
|
if (zmq_put_N_det_generators(zmq_to_qp_run_socket, 1) == -1) then
|
||
|
|
stop 'Unable to put N_det_generators on ZMQ server'
|
||
|
|
endif
|
||
|
|
if (zmq_put_N_det_selectors(zmq_to_qp_run_socket, 1) == -1) then
|
||
|
|
stop 'Unable to put N_det_selectors on ZMQ server'
|
||
|
|
endif
|
||
|
|
if (zmq_put_dvector(zmq_to_qp_run_socket,1,'energy',pt2_e0_denominator,size(pt2_e0_denominator)) == -1) then
|
||
|
|
stop 'Unable to put energy on ZMQ server'
|
||
|
|
endif
|
||
|
|
if (zmq_put_dvector(zmq_to_qp_run_socket,1,'state_average_weight',state_average_weight,N_states) == -1) then
|
||
|
|
stop 'Unable to put state_average_weight on ZMQ server'
|
||
|
|
endif
|
||
|
|
if (zmq_put_dvector(zmq_to_qp_run_socket,1,'threshold_generators',threshold_generators,1) == -1) then
|
||
|
|
stop 'Unable to put threshold_generators on ZMQ server'
|
||
|
|
endif
|
||
|
|
call create_selection_buffer(N, N*2, b)
|
||
|
|
endif
|
||
|
|
|
||
|
|
integer, external :: add_task_to_taskserver
|
||
|
|
character(len=100000) :: task
|
||
|
|
integer :: j,k,ipos
|
||
|
|
ipos=1
|
||
|
|
task = ' '
|
||
|
|
|
||
|
|
do i= 1, N_det_generators
|
||
|
|
do j=1,pt2_F(i)
|
||
|
|
write(task(ipos:ipos+30),'(I9,1X,I9,1X,I9,''|'')') j, i, N
|
||
|
|
ipos += 30
|
||
|
|
if (ipos > 100000-30) then
|
||
|
|
if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then
|
||
|
|
stop 'Unable to add task to task server'
|
||
|
|
endif
|
||
|
|
ipos=1
|
||
|
|
endif
|
||
|
|
end do
|
||
|
|
enddo
|
||
|
|
if (ipos > 1) then
|
||
|
|
if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then
|
||
|
|
stop 'Unable to add task to task server'
|
||
|
|
endif
|
||
|
|
endif
|
||
|
|
|
||
|
|
|
||
|
|
ASSERT (associated(b%det))
|
||
|
|
ASSERT (associated(b%val))
|
||
|
|
|
||
|
|
integer, external :: zmq_set_running
|
||
|
|
if (zmq_set_running(zmq_to_qp_run_socket) == -1) then
|
||
|
|
print *, irp_here, ': Failed in zmq_set_running'
|
||
|
|
endif
|
||
|
|
|
||
|
|
integer :: nproc_target
|
||
|
|
nproc_target = nproc
|
||
|
|
double precision :: mem
|
||
|
|
mem = 8.d0 * N_det * (N_int * 2.d0 * 3.d0 + 3.d0 + 5.d0) / (1024.d0**3)
|
||
|
|
call write_double(6,mem,'Estimated memory/thread (Gb)')
|
||
|
|
if (qp_max_mem > 0) then
|
||
|
|
nproc_target = max(1,int(dble(qp_max_mem)/mem))
|
||
|
|
nproc_target = min(nproc_target,nproc)
|
||
|
|
endif
|
||
|
|
|
||
|
|
f(:) = 1.d0
|
||
|
|
if (.not.do_pt2) then
|
||
|
|
double precision :: f(N_states), u_dot_u
|
||
|
|
do k=1,min(N_det,N_states)
|
||
|
|
f(k) = 1.d0 / u_dot_u(psi_selectors_coef(1,k), N_det_selectors)
|
||
|
|
enddo
|
||
|
|
endif
|
||
|
|
|
||
|
|
!$OMP PARALLEL DEFAULT(shared) SHARED(b, pt2, variance, norm) PRIVATE(i) NUM_THREADS(nproc_target+1)
|
||
|
|
i = omp_get_thread_num()
|
||
|
|
if (i==0) then
|
||
|
|
call selection_collector(zmq_socket_pull, b, N, pt2, variance, norm)
|
||
|
|
else
|
||
|
|
call selection_slave_inproc(i)
|
||
|
|
endif
|
||
|
|
!$OMP END PARALLEL
|
||
|
|
call end_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'selection')
|
||
|
|
do i=N_det+1,N_states
|
||
|
|
pt2(i) = 0.d0
|
||
|
|
variance(i) = 0.d0
|
||
|
|
norm(i) = 0.d0
|
||
|
|
enddo
|
||
|
|
if (N_in > 0) then
|
||
|
|
if (s2_eig) then
|
||
|
|
call make_selection_buffer_s2(b)
|
||
|
|
endif
|
||
|
|
call fill_H_apply_buffer_no_selection(b%cur,b%det,N_int,0)
|
||
|
|
call copy_H_apply_buffer_to_wf()
|
||
|
|
call save_wavefunction
|
||
|
|
endif
|
||
|
|
call delete_selection_buffer(b)
|
||
|
|
do k=1,N_states
|
||
|
|
pt2(k) = pt2(k) * f(k)
|
||
|
|
variance(k) = variance(k) * f(k)
|
||
|
|
norm(k) = norm(k) * f(k)
|
||
|
|
enddo
|
||
|
|
|
||
|
|
end subroutine
|
||
|
|
|
||
|
|
|
||
|
|
subroutine selection_slave_inproc(i)
|
||
|
|
implicit none
|
||
|
|
integer, intent(in) :: i
|
||
|
|
|
||
|
|
call run_selection_slave(1,i,pt2_e0_denominator)
|
||
|
|
end
|
||
|
|
|
||
|
|
subroutine selection_collector(zmq_socket_pull, b, N, pt2, variance, norm)
|
||
|
|
use f77_zmq
|
||
|
|
use selection_types
|
||
|
|
use bitmasks
|
||
|
|
implicit none
|
||
|
|
|
||
|
|
|
||
|
|
integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
|
||
|
|
type(selection_buffer), intent(inout) :: b
|
||
|
|
integer, intent(in) :: N
|
||
|
|
double precision, intent(inout) :: pt2(N_states)
|
||
|
|
double precision, intent(inout) :: variance(N_states)
|
||
|
|
double precision, intent(inout) :: norm(N_states)
|
||
|
|
double precision :: pt2_mwen(N_states)
|
||
|
|
double precision :: variance_mwen(N_states)
|
||
|
|
double precision :: norm_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 :: msg_size, rc, more
|
||
|
|
integer :: acc, i, j, robin, ntask
|
||
|
|
double precision, pointer :: val(:)
|
||
|
|
integer(bit_kind), pointer :: det(:,:,:)
|
||
|
|
integer, allocatable :: task_id(:)
|
||
|
|
type(selection_buffer) :: b2
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
|
||
|
|
call create_selection_buffer(N, N*2, b2)
|
||
|
|
double precision :: rss
|
||
|
|
double precision, external :: memory_of_int
|
||
|
|
rss = memory_of_int(N_det_generators)
|
||
|
|
call check_mem(rss,irp_here)
|
||
|
|
allocate(task_id(N_det_generators))
|
||
|
|
more = 1
|
||
|
|
pt2(:) = 0d0
|
||
|
|
variance(:) = 0.d0
|
||
|
|
norm(:) = 0.d0
|
||
|
|
pt2_mwen(:) = 0.d0
|
||
|
|
variance_mwen(:) = 0.d0
|
||
|
|
norm_mwen(:) = 0.d0
|
||
|
|
do while (more == 1)
|
||
|
|
call pull_selection_results(zmq_socket_pull, pt2_mwen, variance_mwen, norm_mwen, b2%val(1), b2%det(1,1,1), b2%cur, task_id, ntask)
|
||
|
|
|
||
|
|
pt2(:) += pt2_mwen(:)
|
||
|
|
variance(:) += variance_mwen(:)
|
||
|
|
norm(:) += norm_mwen(:)
|
||
|
|
do i=1, b2%cur
|
||
|
|
call add_to_selection_buffer(b, b2%det(1,1,i), b2%val(i))
|
||
|
|
if (b2%val(i) > b%mini) exit
|
||
|
|
end do
|
||
|
|
|
||
|
|
do i=1, ntask
|
||
|
|
if(task_id(i) == 0) then
|
||
|
|
print *, "Error in collector"
|
||
|
|
endif
|
||
|
|
integer, external :: zmq_delete_task
|
||
|
|
if (zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id(i),more) == -1) then
|
||
|
|
stop 'Unable to delete task'
|
||
|
|
endif
|
||
|
|
end do
|
||
|
|
end do
|
||
|
|
|
||
|
|
|
||
|
|
call delete_selection_buffer(b2)
|
||
|
|
call sort_selection_buffer(b)
|
||
|
|
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
|
||
|
|
end subroutine
|
||
|
|
|