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Removed old ZMQ-PT2 routines

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This commit is contained in:
Anthony Scemama 2020-02-26 09:48:31 +01:00
parent 6676c9fa7b
commit e4734e9480
2 changed files with 0 additions and 425 deletions
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136
src/determinants/h_apply.irp.f
View File

@ -342,139 +342,3 @@ subroutine fill_H_apply_buffer_no_selection(n_selected,det_buffer,Nint,iproc)
call omp_unset_lock(H_apply_buffer_lock(1,iproc))
end
subroutine push_pt2(zmq_socket_push,pt2,norm_pert,H_pert_diag,i_generator,N_st,task_id)
use f77_zmq
implicit none
BEGIN_DOC
! Push |PT2| calculation to the collector
END_DOC
integer(ZMQ_PTR), intent(in) :: zmq_socket_push
integer, intent(in) :: N_st, i_generator
double precision, intent(in) :: pt2(N_st), norm_pert(N_st), H_pert_diag(N_st)
integer, intent(in) :: task_id
integer :: rc
rc = f77_zmq_send( zmq_socket_push, 1, 4, ZMQ_SNDMORE)
if (rc /= 4) then
print *, irp_here, 'f77_zmq_send( zmq_socket_push, 1, 4, ZMQ_SNDMORE)'
stop 'error'
endif
rc = f77_zmq_send( zmq_socket_push, pt2, 8*N_st, ZMQ_SNDMORE)
if (rc /= 8*N_st) then
print *, irp_here, 'f77_zmq_send( zmq_socket_push, pt2, 8*N_st, ZMQ_SNDMORE)'
stop 'error'
endif
rc = f77_zmq_send( zmq_socket_push, norm_pert, 8*N_st, ZMQ_SNDMORE)
if (rc /= 8*N_st) then
print *, irp_here, 'f77_zmq_send( zmq_socket_push, norm_pert, 8*N_st, ZMQ_SNDMORE)'
stop 'error'
endif
rc = f77_zmq_send( zmq_socket_push, H_pert_diag, 8*N_st, ZMQ_SNDMORE)
if (rc /= 8*N_st) then
print *, irp_here, 'f77_zmq_send( zmq_socket_push, H_pert_diag, 8*N_st, ZMQ_SNDMORE)'
stop 'error'
endif
rc = f77_zmq_send( zmq_socket_push, i_generator, 4, ZMQ_SNDMORE)
if (rc /= 4) then
print *, irp_here, 'f77_zmq_send( zmq_socket_push, i_generator, 4, 0)'
stop 'error'
endif
rc = f77_zmq_send( zmq_socket_push, task_id, 4, 0)
if (rc /= 4) then
print *, irp_here, 'f77_zmq_send( zmq_socket_push, task_id, 4, 0)'
stop 'error'
endif
! Activate if zmq_socket_push is a REQ
IRP_IF ZMQ_PUSH
IRP_ELSE
integer :: idummy
rc = f77_zmq_recv( zmq_socket_push, idummy, 4, 0)
if (rc /= 4) then
print *, irp_here, 'f77_zmq_send( zmq_socket_push, idummy, 4, 0)'
stop 'error'
endif
IRP_ENDIF
end
subroutine pull_pt2(zmq_socket_pull,pt2,norm_pert,H_pert_diag,i_generator,N_st,n,task_id)
use f77_zmq
implicit none
BEGIN_DOC
! Pull |PT2| calculation in the collector
END_DOC
integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
integer, intent(in) :: N_st
double precision, intent(out) :: pt2(N_st), norm_pert(N_st), H_pert_diag(N_st)
integer, intent(out) :: task_id
integer, intent(out) :: n, i_generator
integer :: rc
n=0
rc = f77_zmq_recv( zmq_socket_pull, n, 4, 0)
if (rc == -1) then
n=9
return
endif
if (rc /= 4) then
print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, n, 4, 0)'
stop 'error'
endif
if (n > 0) then
rc = f77_zmq_recv( zmq_socket_pull, pt2(1), 8*N_st, 0)
if (rc /= 8*N_st) then
print *, ''
print *, ''
print *, ''
print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, pt2(1) , 8*N_st, 0)'
print *, rc
stop 'error'
endif
rc = f77_zmq_recv( zmq_socket_pull, norm_pert(1), 8*N_st, 0)
if (rc /= 8*N_st) then
print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, norm_pert(1,1), 8*N_st)'
stop 'error'
endif
rc = f77_zmq_recv( zmq_socket_pull, H_pert_diag(1), 8*N_st, 0)
if (rc /= 8*N_st) then
print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, H_pert_diag(1,1), 8*N_st)'
stop 'error'
endif
rc = f77_zmq_recv( zmq_socket_pull, i_generator, 4, 0)
if (rc /= 4) then
print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, i_generator, 4, 0)'
stop 'error'
endif
rc = f77_zmq_recv( zmq_socket_pull, task_id, 4, 0)
if (rc /= 4) then
print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, task_id, 4, 0)'
stop 'error'
endif
endif
! Activate if zmq_socket_pull is a REP
IRP_IF ZMQ_PUSH
IRP_ELSE
rc = f77_zmq_send( zmq_socket_pull, 0, 4, 0)
if (rc /= 4) then
print *, irp_here, 'f77_zmq_send( zmq_socket_pull, 0, 4, 0)'
stop 'error'
endif
IRP_ENDIF
end

289
src/determinants/h_apply_zmq.template.f
View File

@ -1,289 +0,0 @@
subroutine $subroutine($params_main)
implicit none
use omp_lib
use bitmasks
use f77_zmq
BEGIN_DOC
! Calls H_apply on the |HF| determinant and selects all connected single and double
! excitations (of the same symmetry). Auto-generated by the :file:`generate_h_apply` script.
END_DOC
$decls_main
integer :: i
integer :: i_generator
double precision :: wall_0, wall_1
integer(bit_kind), allocatable :: mask(:,:,:)
integer :: ispin, k
integer :: rc
character*(512) :: task
double precision, allocatable :: fock_diag_tmp(:,:)
$initialization
PROVIDE H_apply_buffer_allocated mo_two_e_integrals_in_map psi_det_generators psi_coef_generators
integer(ZMQ_PTR), external :: new_zmq_pair_socket
integer(ZMQ_PTR) :: zmq_socket_pair, zmq_socket_pull
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
double precision, allocatable :: pt2_generators(:,:), norm_pert_generators(:,:)
double precision, allocatable :: H_pert_diag_generators(:,:)
double precision :: energy(N_st)
call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,'$subroutine')
zmq_socket_pair = new_zmq_pair_socket(.True.)
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',energy,size(energy)) == -1) then
stop 'Unable to put energy on ZMQ server'
endif
do i_generator=1,N_det_generators
$skip
write(task,*) i_generator
integer, external :: add_task_to_taskserver
if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task)) == -1) then
stop 'Unable to add task to taskserver'
endif
enddo
allocate ( pt2_generators(N_states,N_det_generators), &
norm_pert_generators(N_states,N_det_generators), &
H_pert_diag_generators(N_states,N_det_generators) )
PROVIDE nproc N_states
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(i) &
!$OMP SHARED(zmq_socket_pair,N_states, pt2_generators, norm_pert_generators, H_pert_diag_generators, n, task_id, i_generator,zmq_socket_pull) &
!$OMP num_threads(nproc+1)
i = omp_get_thread_num()
if (i == 0) then
call $subroutine_collector(zmq_socket_pull)
integer :: n, task_id
call pull_pt2(zmq_socket_pair, pt2_generators, norm_pert_generators, H_pert_diag_generators, i_generator, size(pt2_generators), n, task_id)
else
call $subroutine_slave_inproc(i)
endif
!$OMP END PARALLEL
call end_zmq_pair_socket(zmq_socket_pair)
call end_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,'$subroutine')
$copy_buffer
$generate_psi_guess
deallocate ( pt2_generators, norm_pert_generators, H_pert_diag_generators)
end
subroutine $subroutine_slave_tcp(iproc)
implicit none
integer, intent(in) :: iproc
BEGIN_DOC
! Computes a buffer over the network
END_DOC
call $subroutine_slave(0,iproc)
end
subroutine $subroutine_slave_inproc(iproc)
implicit none
integer, intent(in) :: iproc
BEGIN_DOC
! Computes a buffer using threads
END_DOC
call $subroutine_slave(1,iproc)
end
subroutine $subroutine_slave(thread, iproc)
implicit none
use omp_lib
use bitmasks
use f77_zmq
integer, intent(in) :: thread
BEGIN_DOC
! Calls H_apply on the HF determinant and selects all connected single and double
! excitations (of the same symmetry). Auto-generated by the :file:`generate_h_apply` script.
END_DOC
integer, intent(in) :: iproc
integer :: i_generator
double precision :: wall_0, wall_1
integer(bit_kind), allocatable :: mask(:,:,:)
integer :: ispin, k
double precision, allocatable :: fock_diag_tmp(:,:)
double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:)
integer :: worker_id, task_id, rc, N_st
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
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
integer, external :: connect_to_taskserver
if (connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) == -1) then
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
return
endif
zmq_socket_push = new_zmq_push_socket(thread)
N_st = N_states
allocate( pt2(N_st), norm_pert(N_st), H_pert_diag(N_st), &
mask(N_int,2,6), fock_diag_tmp(2,mo_num+1) )
do
integer, external :: get_task_from_taskserver
if (get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, task) == -1) then
exit
endif
if (task_id == 0) exit
read(task,*) i_generator
! Compute diagonal of the Fock matrix
call build_fock_tmp(fock_diag_tmp,psi_det_generators(1,1,i_generator),N_int)
pt2 = 0.d0
norm_pert = 0.d0
H_pert_diag = 0.d0
! Create bit masks for holes and particles
do ispin=1,2
do k=1,N_int
mask(k,ispin,s_hole) = &
iand(generators_bitmask(k,ispin,s_hole,i_bitmask_gen), &
psi_det_generators(k,ispin,i_generator) )
mask(k,ispin,s_part) = &
iand(generators_bitmask(k,ispin,s_part,i_bitmask_gen), &
not(psi_det_generators(k,ispin,i_generator)) )
mask(k,ispin,d_hole1) = &
iand(generators_bitmask(k,ispin,d_hole1,i_bitmask_gen), &
psi_det_generators(k,ispin,i_generator) )
mask(k,ispin,d_part1) = &
iand(generators_bitmask(k,ispin,d_part1,i_bitmask_gen), &
not(psi_det_generators(k,ispin,i_generator)) )
mask(k,ispin,d_hole2) = &
iand(generators_bitmask(k,ispin,d_hole2,i_bitmask_gen), &
psi_det_generators(k,ispin,i_generator) )
mask(k,ispin,d_part2) = &
iand(generators_bitmask(k,ispin,d_part2,i_bitmask_gen), &
not (psi_det_generators(k,ispin,i_generator)) )
enddo
enddo
if($do_double_excitations)then
call $subroutine_diexc(psi_det_generators(1,1,i_generator), &
psi_det_generators(1,1,1), &
mask(1,1,d_hole1), mask(1,1,d_part1), &
mask(1,1,d_hole2), mask(1,1,d_part2), &
fock_diag_tmp, i_generator, iproc $params_post)
endif
if($do_mono_excitations)then
call $subroutine_monoexc(psi_det_generators(1,1,i_generator), &
mask(1,1,s_hole ), mask(1,1,s_part ), &
fock_diag_tmp, i_generator, iproc $params_post)
endif
integer, external :: task_done_to_taskserver
if (task_done_to_taskserver(zmq_to_qp_run_socket, worker_id, task_id) == -1) then
print *, irp_here, ': Unable to send task_done'
endif
call push_pt2(zmq_socket_push,pt2,norm_pert,H_pert_diag,i_generator,N_st,task_id)
enddo
deallocate( mask, fock_diag_tmp, pt2, norm_pert, H_pert_diag )
integer, external :: disconnect_from_taskserver
if (disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id) == -1) then
continue
endif
call end_zmq_push_socket(zmq_socket_push,thread)
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
end
subroutine $subroutine_collector(zmq_socket_pull)
use f77_zmq
implicit none
BEGIN_DOC
! Collects results from the selection in an array of generators
END_DOC
integer :: k, rc
integer(ZMQ_PTR), external :: new_zmq_pull_socket
integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
integer*8 :: control, accu
integer :: n, more, task_id, i_generator
integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:)
double precision, allocatable :: pt2_result(:,:), norm_pert_result(:,:), H_pert_diag_result(:,:)
allocate (pt2(N_states), norm_pert(N_states), H_pert_diag(N_states))
allocate (pt2_result(N_states,N_det_generators), norm_pert_result(N_states,N_det_generators), &
H_pert_diag_result(N_states,N_det_generators))
pt2_result = 0.d0
norm_pert_result = 0.d0
H_pert_diag_result = 0.d0
accu = 0_8
more = 1
do while (more == 1)
call pull_pt2(zmq_socket_pull, pt2, norm_pert, H_pert_diag, i_generator, N_states, n, task_id)
if (n > 0) then
do k=1,N_states
pt2_result(k,i_generator) = pt2(k)
norm_pert_result(k,i_generator) = norm_pert(k)
H_pert_diag_result(k,i_generator) = H_pert_diag(k)
enddo
accu = accu + 1_8
integer, external :: zmq_delete_task
if (zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id,more) == -1) then
stop 'Unable to delete task'
endif
endif
enddo
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
integer(ZMQ_PTR), external :: new_zmq_pair_socket
integer(ZMQ_PTR) :: socket_result
socket_result = new_zmq_pair_socket(.False.)
call push_pt2(socket_result, pt2_result, norm_pert_result, H_pert_diag_result, i_generator, &
N_states*N_det_generators,0)
deallocate (pt2, norm_pert, H_pert_diag, pt2_result, norm_pert_result, H_pert_diag_result)
call end_zmq_pair_socket(socket_result)
end