mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-22 20:35:19 +01:00
243 lines
7.6 KiB
Fortran
243 lines
7.6 KiB
Fortran
|
|
BEGIN_PROVIDER [ integer, fragment_count ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Number of fragments for the deterministic part
|
|
END_DOC
|
|
fragment_count = 1 !! (elec_alpha_num-n_core_orb)**2
|
|
END_PROVIDER
|
|
|
|
|
|
subroutine run_mrcc_slave(thread,iproc,energy)
|
|
use f77_zmq
|
|
implicit none
|
|
|
|
double precision, intent(in) :: energy(N_states_diag)
|
|
integer, intent(in) :: thread, iproc
|
|
integer :: rc, i
|
|
|
|
integer :: worker_id, task_id(1), ctask, ltask
|
|
character*(512) :: task
|
|
|
|
integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
|
|
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
|
|
|
|
integer(ZMQ_PTR), external :: new_zmq_push_socket
|
|
integer(ZMQ_PTR) :: zmq_socket_push
|
|
|
|
logical :: done
|
|
|
|
double precision,allocatable :: mrcc_detail(:,:)
|
|
integer :: ind(1)
|
|
integer :: Nindex
|
|
|
|
integer(bit_kind),allocatable :: abuf(:,:,:)
|
|
integer(bit_kind) :: mask(N_int,2), omask(N_int,2)
|
|
|
|
double precision,allocatable :: delta_ij_loc(:,:,:)
|
|
double precision,allocatable :: delta_ii_loc(:,:)
|
|
!double precision,allocatable :: delta_ij_s2_loc(:,:,:)
|
|
!double precision,allocatable :: delta_ii_s2_loc(:,:)
|
|
integer :: h,p,n
|
|
logical :: ok
|
|
double precision :: contrib(N_states)
|
|
|
|
allocate(delta_ij_loc(N_states,N_det_non_ref,2) &
|
|
,delta_ii_loc(N_states,2))! &
|
|
!,delta_ij_s2_loc(N_states,N_det_non_ref,N_det_ref) &
|
|
!,delta_ii_s2_loc(N_states, N_det_ref))
|
|
|
|
|
|
allocate(abuf(N_int, 2, N_det_non_ref))
|
|
|
|
allocate(mrcc_detail(N_states, N_det_generators))
|
|
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
|
|
zmq_socket_push = new_zmq_push_socket(thread)
|
|
call connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread)
|
|
if(worker_id == -1) then
|
|
print *, "WORKER -1"
|
|
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
|
|
call end_zmq_push_socket(zmq_socket_push,thread)
|
|
return
|
|
end if
|
|
!buf%N = 0
|
|
ctask = 1
|
|
Nindex=1
|
|
mrcc_detail = 0d0
|
|
do
|
|
call get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id(ctask), task)
|
|
|
|
done = task_id(ctask) == 0
|
|
if (done) then
|
|
ctask = ctask - 1
|
|
else
|
|
integer :: i_generator, i_i_generator, subset
|
|
read (task,*) subset, ind
|
|
|
|
! if(buf%N == 0) then
|
|
! ! Only first time
|
|
! call create_selection_buffer(1, 2, buf)
|
|
! end if
|
|
do i_i_generator=1, Nindex
|
|
contrib = 0d0
|
|
i_generator = ind(i_i_generator)
|
|
delta_ij_loc = 0d0
|
|
delta_ii_loc = 0d0
|
|
!delta_ij_s2_loc = 0d0
|
|
!delta_ii_s2_loc = 0d0
|
|
!call select_connected(i_generator,energy,mrcc_detail(1, i_i_generator),buf,subset)
|
|
|
|
!!!!!!!!!!!!!!!!!!!!!!
|
|
!if(mod(gen, 1000) == 0) print *, "mrcc ", gen, "/", N_det_generators
|
|
do h=1, hh_shortcut(0)
|
|
call apply_hole_local(psi_det_generators(1,1,i_generator), hh_exists(1, h), mask, ok, N_int)
|
|
if(.not. ok) cycle
|
|
omask = 0_bit_kind
|
|
if(hh_exists(1, h) /= 0) omask = mask
|
|
n = 1
|
|
do p=hh_shortcut(h), hh_shortcut(h+1)-1
|
|
call apply_particle_local(mask, pp_exists(1, p), abuf(1,1,n), ok, N_int)
|
|
if(ok) n = n + 1
|
|
if(n > N_det_non_ref) stop "Buffer too small in MRCC..."
|
|
end do
|
|
n = n - 1
|
|
|
|
if(n /= 0) then
|
|
call mrcc_part_dress_1c(delta_ij_loc(1,1,1), delta_ii_loc(1,1), delta_ij_loc(1,1,2), delta_ii_loc(1,2), &
|
|
i_generator,n,abuf,N_int,omask,contrib)
|
|
endif
|
|
end do
|
|
!!!!!!!!!!!!!!!!!!!!!!
|
|
!print *, "contrib", i_generator, contrib
|
|
mrcc_detail(:, i_i_generator) = contrib
|
|
if(Nindex /= 1) stop "run_mrcc_slave multiple dress not supported"
|
|
enddo
|
|
endif
|
|
|
|
if(done .or. (ctask == size(task_id)) ) then
|
|
! if(buf%N == 0 .and. ctask > 0) stop "uninitialized selection_buffer"
|
|
do i=1, ctask
|
|
call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id(i))
|
|
end do
|
|
if(ctask > 0) then
|
|
call push_mrcc_results(zmq_socket_push, Nindex, ind, mrcc_detail, delta_ij_loc(1,1,1), task_id(1), ctask)
|
|
mrcc_detail(:,:Nindex) = 0d0
|
|
! buf%cur = 0
|
|
end if
|
|
ctask = 0
|
|
end if
|
|
|
|
if(done) exit
|
|
ctask = ctask + 1
|
|
end do
|
|
call disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id)
|
|
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
|
|
call end_zmq_push_socket(zmq_socket_push,thread)
|
|
! call delete_selection_buffer(buf)
|
|
end subroutine
|
|
|
|
|
|
subroutine push_mrcc_results(zmq_socket_push, N, ind, mrcc_detail, delta_loc, task_id, ntask)
|
|
use f77_zmq
|
|
implicit none
|
|
|
|
integer(ZMQ_PTR), intent(in) :: zmq_socket_push
|
|
double precision, intent(in) :: mrcc_detail(N_states, N_det_generators)
|
|
double precision, intent(in) :: delta_loc(N_states, N_det_non_ref, 2)
|
|
integer, intent(in) :: ntask, N, ind(*), task_id(*)
|
|
integer :: rc, i
|
|
|
|
if(N/=1) stop "mrcc_stoch, tried to push N>1"
|
|
|
|
rc = f77_zmq_send( zmq_socket_push, N, 4, ZMQ_SNDMORE)
|
|
if(rc /= 4) stop "push"
|
|
|
|
rc = f77_zmq_send( zmq_socket_push, ind, 4*N, ZMQ_SNDMORE)
|
|
if(rc /= 4*N) stop "push"
|
|
|
|
|
|
rc = f77_zmq_send( zmq_socket_push, mrcc_detail, 8*N_states*N, ZMQ_SNDMORE)
|
|
if(rc /= 8*N_states*N) stop "push"
|
|
|
|
rc = f77_zmq_send( zmq_socket_push, delta_loc(1,1,1), 8*N_states*N_det_non_ref*N, ZMQ_SNDMORE)
|
|
if(rc /= 8*N_states*N_det_non_ref*N) stop "push"
|
|
|
|
rc = f77_zmq_send( zmq_socket_push, delta_loc(1,1,2), 8*N_states*N_det_non_ref*N, ZMQ_SNDMORE)
|
|
if(rc /= 8*N_states*N_det_non_ref*N) stop "push"
|
|
|
|
|
|
rc = f77_zmq_send( zmq_socket_push, ntask, 4, ZMQ_SNDMORE)
|
|
if(rc /= 4) stop "push"
|
|
|
|
rc = f77_zmq_send( zmq_socket_push, task_id, ntask*4, 0)
|
|
if(rc /= 4*ntask) stop "push"
|
|
|
|
! Activate is zmq_socket_push is a REQ
|
|
IRP_IF ZMQ_PUSH
|
|
IRP_ELSE
|
|
character*(2) :: ok
|
|
rc = f77_zmq_recv( zmq_socket_push, ok, 2, 0)
|
|
IRP_ENDIF
|
|
|
|
end subroutine
|
|
|
|
|
|
subroutine pull_mrcc_results(zmq_socket_pull, N, ind, mrcc_detail, delta_loc, task_id, ntask)
|
|
use f77_zmq
|
|
implicit none
|
|
integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
|
|
double precision, intent(inout) :: mrcc_detail(N_states)
|
|
double precision, intent(inout) :: delta_loc(N_states, N_det_non_ref, 2)
|
|
double precision, allocatable :: mrcc_dress_mwen(:,:)
|
|
integer, intent(out) :: ind(*)
|
|
integer, intent(out) :: N, ntask, task_id(*)
|
|
integer :: rc, rn, i
|
|
|
|
allocate(mrcc_dress_mwen(N_states, N_det_non_ref))
|
|
|
|
rc = f77_zmq_recv( zmq_socket_pull, N, 4, 0)
|
|
if(rc /= 4) stop "pull"
|
|
if(N /= 1) stop "mrcc : pull with N>1 not supported"
|
|
|
|
rc = f77_zmq_recv( zmq_socket_pull, ind, 4, 0)
|
|
if(rc /= 4*N) stop "pull"
|
|
|
|
rc = f77_zmq_recv( zmq_socket_pull, mrcc_detail, N_states*8*N, 0)
|
|
if(rc /= 8*N_states*N) stop "pull"
|
|
|
|
!do i=1,N
|
|
rc = f77_zmq_recv( zmq_socket_pull, delta_loc(1,1,1), N_states*8*N_det_non_ref, 0)
|
|
if(rc /= 8*N_states*N_det_non_ref) stop "pull"
|
|
!call add_to_dress_buffer(mrcc_dress(1), ind(i), mrcc_dress_mwen)
|
|
!end do
|
|
|
|
!do i=1,N
|
|
rc = f77_zmq_recv( zmq_socket_pull, delta_loc(1,1,2), N_states*8*N_det_non_ref, 0)
|
|
if(rc /= 8*N_states*N_det_non_ref) stop "pull"
|
|
!call add_to_dress_buffer(mrcc_dress(2), ind(i), mrcc_dress_mwen)
|
|
!end do
|
|
|
|
rc = f77_zmq_recv( zmq_socket_pull, ntask, 4, 0)
|
|
if(rc /= 4) stop "pull"
|
|
|
|
rc = f77_zmq_recv( zmq_socket_pull, task_id, ntask*4, 0)
|
|
if(rc /= 4*ntask) stop "pull"
|
|
|
|
! Activate is zmq_socket_pull is a REP
|
|
IRP_IF ZMQ_PUSH
|
|
IRP_ELSE
|
|
rc = f77_zmq_send( zmq_socket_pull, 'ok', 2, 0)
|
|
IRP_ENDIF
|
|
|
|
end subroutine
|
|
|
|
|
|
BEGIN_PROVIDER [ double precision, mrcc_workload, (N_det_generators) ]
|
|
integer :: i
|
|
do i=1,N_det_generators
|
|
mrcc_workload(i) = dfloat(N_det_generators - i + 1)**2
|
|
end do
|
|
mrcc_workload = mrcc_workload / sum(mrcc_workload)
|
|
END_PROVIDER
|
|
|