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Merge branch 'master' of github.com:scemama/quantum_package

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Conflicts:
	plugins/Full_CI_ZMQ/selection_slave.irp.f
This commit is contained in:
Anthony Scemama 2016-10-08 21:48:30 +02:00
commit 256e2e6eae
7 changed files with 165 additions and 136 deletions
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2
config/ifort.cfg
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@ -32,7 +32,7 @@ OPENMP : 1 ; Append OpenMP flags
# #
[OPT] [OPT]
FC : -traceback FC : -traceback
FCFLAGS : -xHost -O2 -ip -ftz -g FCFLAGS : -xSSE4.2 -O2 -ip -ftz -g
# Profiling flags # Profiling flags
################# #################

10
plugins/Full_CI_ZMQ/selection_davidson_slave.irp.f
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@ -52,7 +52,7 @@ subroutine run_wf
!$OMP PARALLEL PRIVATE(i) !$OMP PARALLEL PRIVATE(i)
i = omp_get_thread_num() i = omp_get_thread_num()
call selection_dressing_slave_tcp(i, energy) call selection_slave_tcp(i, energy)
!$OMP END PARALLEL !$OMP END PARALLEL
print *, 'Selection done' print *, 'Selection done'
@ -63,11 +63,7 @@ subroutine run_wf
print *, 'Davidson' print *, 'Davidson'
call davidson_miniserver_get() call davidson_miniserver_get()
call davidson_slave_tcp(0)
!$OMP PARALLEL PRIVATE(i)
i = omp_get_thread_num()
call davidson_slave_tcp(i)
!$OMP END PARALLEL
print *, 'Davidson done' print *, 'Davidson done'
endif endif
@ -98,7 +94,7 @@ subroutine update_energy(energy)
call write_double(6,ci_energy,'Energy') call write_double(6,ci_energy,'Energy')
end end
subroutine selection_dressing_slave_tcp(i,energy) subroutine selection_slave_tcp(i,energy)
implicit none implicit none
double precision, intent(in) :: energy(N_states_diag) double precision, intent(in) :: energy(N_states_diag)
integer, intent(in) :: i integer, intent(in) :: i

4
plugins/Full_CI_ZMQ/selection_slave.irp.f
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@ -51,7 +51,7 @@ subroutine run_wf
!$OMP PARALLEL PRIVATE(i) !$OMP PARALLEL PRIVATE(i)
i = omp_get_thread_num() i = omp_get_thread_num()
call selection_dressing_slave_tcp(i, energy) call selection_slave_tcp(i, energy)
!$OMP END PARALLEL !$OMP END PARALLEL
print *, 'Selection done' print *, 'Selection done'
@ -83,7 +83,7 @@ subroutine update_energy(energy)
call write_double(6,ci_energy,'Energy') call write_double(6,ci_energy,'Energy')
end end
subroutine selection_dressing_slave_tcp(i,energy) subroutine selection_slave_tcp(i,energy)
implicit none implicit none
double precision, intent(in) :: energy(N_states_diag) double precision, intent(in) :: energy(N_states_diag)
integer, intent(in) :: i integer, intent(in) :: i

187
src/Davidson/davidson_parallel.irp.f
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@ -4,26 +4,30 @@
use bitmasks use bitmasks
use f77_zmq use f77_zmq
subroutine davidson_process(blockb, blocke, N, idx, vt, st) subroutine davidson_process(blockb, blocke, vt, st)
use f77_zmq
implicit none implicit none
integer , intent(in) :: blockb, blocke integer , intent(in) :: blockb, blocke
integer , intent(inout) :: N
integer , intent(inout) :: idx(dav_size)
double precision , intent(inout) :: vt(N_states_diag, dav_size) double precision , intent(inout) :: vt(N_states_diag, dav_size)
double precision , intent(inout) :: st(N_states_diag, dav_size) double precision , intent(inout) :: st(N_states_diag, dav_size)
integer :: i, j, sh, sh2, exa, ext, org_i, org_j, istate, ni, endi integer :: i, j, sh, sh2, exa, ext, org_i, org_j, istate, ni, endi
integer(bit_kind) :: sorted_i(N_int) integer(bit_kind) :: sorted_i(N_int)
double precision :: s2, hij double precision :: s2, hij
logical, allocatable :: wrotten(:) integer, external :: omp_get_thread_num
allocate(wrotten(dav_size)) provide dav_det dav_ut shortcut_
wrotten = .false. !useless calls not to provide in the parallel section
call i_h_j (dav_det(1,1,1),dav_det(1,1,dav_size),n_int,hij)
call get_s2(dav_det(1,1,1),dav_det(1,1,dav_size),n_int,s2)
!!!!!
do sh = blockb, blocke do sh = blockb, blocke
!$OMP PARALLEL DO default(none) schedule(dynamic) &
!$OMP shared(vt, st, blockb, blocke, sh, shortcut_, version_, sorted_, sort_idx_, dav_det, dav_ut, N_int, N_states_diag) &
!$OMP private(exa, ni, ext, org_i, org_j, sorted_i, endi, hij, s2)
do sh2=1,sh do sh2=1,sh
exa = 0 exa = 0
do ni=1,N_int do ni=1,N_int
@ -53,39 +57,51 @@ subroutine davidson_process(blockb, blocke, N, idx, vt, st)
if(ext <= 4) then if(ext <= 4) then
call i_h_j (dav_det(1,1,org_j),dav_det(1,1,org_i),n_int,hij) call i_h_j (dav_det(1,1,org_j),dav_det(1,1,org_i),n_int,hij)
call get_s2(dav_det(1,1,org_j),dav_det(1,1,org_i),n_int,s2) call get_s2(dav_det(1,1,org_j),dav_det(1,1,org_i),n_int,s2)
if(.not. wrotten(org_i)) then !$OMP CRITICAL
wrotten(org_i) = .true.
vt (:,org_i) = 0d0
st (:,org_i) = 0d0
end if
if(.not. wrotten(org_j)) then
wrotten(org_j) = .true.
vt (:,org_j) = 0d0
st (:,org_j) = 0d0
end if
do istate=1,N_states_diag do istate=1,N_states_diag
vt(istate,org_i) = vt(istate,org_i) + hij*dav_ut(istate,org_j) vt(istate,org_i) = vt(istate,org_i) + hij*dav_ut(istate,org_j)
st(istate,org_i) = st(istate,org_i) + s2 *dav_ut(istate,org_j) st(istate,org_i) = st(istate,org_i) + s2 *dav_ut(istate,org_j)
vt(istate,org_j) = vt(istate,org_j) + hij*dav_ut(istate,org_i) vt(istate,org_j) = vt(istate,org_j) + hij*dav_ut(istate,org_i)
st(istate,org_j) = st(istate,org_j) + s2 *dav_ut(istate,org_i) st(istate,org_j) = st(istate,org_j) + s2 *dav_ut(istate,org_i)
enddo enddo
!$OMP END CRITICAL
endif endif
enddo enddo
enddo enddo
enddo enddo
!$OMP END PARALLEL DO
enddo enddo
N = 0 do sh=blockb,min(blocke, shortcut_(0,2))
do i=1, dav_size !$OMP PARALLEL DO default(none) schedule(dynamic) &
if(wrotten(i)) then !$OMP shared(vt, st, blockb, blocke, sh, shortcut_, version_, sorted_, sort_idx_, dav_det, dav_ut, N_int, N_states_diag) &
N = N+1 !$OMP private(exa, ni, ext, org_i, org_j, sorted_i, endi, hij, s2)
do istate=1,N_states_diag do sh2=sh, shortcut_(0,2), shortcut_(0,1)
vt (istate,N) = vt (istate,i) do i=shortcut_(sh2,2),shortcut_(sh2+1,2)-1
st (istate,N) = st (istate,i) org_i = sort_idx_(i,2)
idx(N) = i do j=shortcut_(sh2,2),i-1
enddo org_j = sort_idx_(j,2)
end if ext = 0
end do do ni=1,N_int
ext = ext + popcnt(xor(sorted_(ni,i,2), sorted_(ni,j,2)))
end do
if(ext == 4) then
call i_h_j (dav_det(1,1,org_j),dav_det(1,1,org_i),n_int,hij)
call get_s2(dav_det(1,1,org_j),dav_det(1,1,org_i),n_int,s2)
!$OMP CRITICAL
do istate=1,N_states_diag
vt (istate,org_i) = vt (istate,org_i) + hij*dav_ut(istate,org_j)
vt (istate,org_j) = vt (istate,org_j) + hij*dav_ut(istate,org_i)
st (istate,org_i) = st (istate,org_i) + s2*dav_ut(istate,org_j)
st (istate,org_j) = st (istate,org_j) + s2*dav_ut(istate,org_i)
enddo
!$OMP END CRITICAL
end if
end do
end do
enddo
!$OMP END PARALLEL DO
enddo
end subroutine end subroutine
@ -171,6 +187,12 @@ subroutine davidson_slave_inproc(i)
call davidson_run_slave(1,i) call davidson_run_slave(1,i)
end end
integer function davidson_slave_inproc_omp()
implicit none
call davidson_run_slave(1,2)
davidson_slave_inproc_omp = 0
end subroutine
subroutine davidson_slave_tcp(i) subroutine davidson_slave_tcp(i)
implicit none implicit none
@ -223,7 +245,8 @@ subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, worker_id)
integer(ZMQ_PTR),intent(in) :: zmq_to_qp_run_socket integer(ZMQ_PTR),intent(in) :: zmq_to_qp_run_socket
integer(ZMQ_PTR),intent(in) :: zmq_socket_push integer(ZMQ_PTR),intent(in) :: zmq_socket_push
integer,intent(in) :: worker_id integer,intent(in) :: worker_id
integer :: task_id integer :: i, taskn, myTask, istate
integer, allocatable :: task_id(:)
character*(512) :: task character*(512) :: task
@ -233,32 +256,59 @@ subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, worker_id)
double precision , allocatable :: vt(:,:) double precision , allocatable :: vt(:,:)
double precision , allocatable :: st(:,:) double precision , allocatable :: st(:,:)
allocate(task_id(100))
allocate(idx(dav_size)) allocate(idx(dav_size))
allocate(vt(N_states_diag, dav_size)) allocate(vt(N_states_diag, dav_size))
allocate(st(N_states_diag, dav_size)) allocate(st(N_states_diag, dav_size))
vt = 0d0
st = 0d0
taskn = 0
do do
call get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, task) call get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, myTask, task)
if(task_id == 0) exit if(myTask /= 0) then
read (task,*) blockb, blocke read (task,*) blockb, blocke
call davidson_process(blockb, blocke, vt, st)
taskn += 1
task_id(taskn) = myTask
end if
call davidson_process(blockb, blocke, N, idx, vt, st)
call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id) if(myTask == 0 .or. taskn == size(task_id)) then
call davidson_push_results(zmq_socket_push, blockb, blocke, N, idx, vt, st, task_id) N = 0
do i=1, dav_size
if(vt(1,i) /= 0d0 .or. st(1,i) /= 0d0) then
N = N+1
do istate=1,N_states_diag
vt (istate,N) = vt (istate,i)
st (istate,N) = st (istate,i)
idx(N) = i
enddo
end if
end do
do i = 1, taskn
call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id(i))
end do
if(taskn /= 0) call davidson_push_results(zmq_socket_push, blockb, blocke, N, idx, vt, st, taskn, task_id)
if(myTask == 0) exit
vt = 0d0
st = 0d0
taskn = 0
end if
end do end do
end subroutine end subroutine
subroutine davidson_push_results(zmq_socket_push, blockb, blocke, N, idx, vt, st, task_id) subroutine davidson_push_results(zmq_socket_push, blockb, blocke, N, idx, vt, st, taskn, task_id)
use f77_zmq use f77_zmq
implicit none implicit none
integer(ZMQ_PTR) ,intent(in) :: zmq_socket_push integer(ZMQ_PTR) ,intent(in) :: zmq_socket_push
integer ,intent(in) :: task_id integer ,intent(in) :: task_id(100), taskn
integer ,intent(in) :: blockb, blocke integer ,intent(in) :: blockb, blocke
integer ,intent(in) :: N integer ,intent(in) :: N
@ -285,18 +335,21 @@ subroutine davidson_push_results(zmq_socket_push, blockb, blocke, N, idx, vt, st
rc = f77_zmq_send( zmq_socket_push, st, 8*N_states_diag* N, ZMQ_SNDMORE) rc = f77_zmq_send( zmq_socket_push, st, 8*N_states_diag* N, ZMQ_SNDMORE)
if(rc /= 8*N_states_diag* N) stop "davidson_push_results failed to push st" if(rc /= 8*N_states_diag* N) stop "davidson_push_results failed to push st"
rc = f77_zmq_send( zmq_socket_push, task_id, 4, 0) rc = f77_zmq_send( zmq_socket_push, taskn, 4, ZMQ_SNDMORE)
if(rc /= 4) stop "davidson_push_results failed to push task_id" if(rc /= 4) stop "davidson_push_results failed to push taskn"
rc = f77_zmq_send( zmq_socket_push, task_id, 4*taskn, 0)
if(rc /= 4*taskn) stop "davidson_push_results failed to push task_id"
end subroutine end subroutine
subroutine davidson_pull_results(zmq_socket_pull, blockb, blocke, N, idx, vt, st, task_id) subroutine davidson_pull_results(zmq_socket_pull, blockb, blocke, N, idx, vt, st, taskn, task_id)
use f77_zmq use f77_zmq
implicit none implicit none
integer(ZMQ_PTR) ,intent(in) :: zmq_socket_pull integer(ZMQ_PTR) ,intent(in) :: zmq_socket_pull
integer ,intent(out) :: task_id integer ,intent(out) :: task_id(100), taskn
integer ,intent(out) :: blockb, blocke integer ,intent(out) :: blockb, blocke
integer ,intent(out) :: N integer ,intent(out) :: N
integer ,intent(out) :: idx(dav_size) integer ,intent(out) :: idx(dav_size)
@ -323,8 +376,11 @@ subroutine davidson_pull_results(zmq_socket_pull, blockb, blocke, N, idx, vt, st
rc = f77_zmq_recv( zmq_socket_pull, st, 8*N_states_diag* N, 0) rc = f77_zmq_recv( zmq_socket_pull, st, 8*N_states_diag* N, 0)
if(rc /= 8*N_states_diag* N) stop "davidson_push_results failed to pull st" if(rc /= 8*N_states_diag* N) stop "davidson_push_results failed to pull st"
rc = f77_zmq_recv( zmq_socket_pull, task_id, 4, 0) rc = f77_zmq_recv( zmq_socket_pull, taskn, 4, 0)
if(rc /= 4) stop "davidson_pull_results failed to pull task_id" if(rc /= 4) stop "davidson_pull_results failed to pull taskn"
rc = f77_zmq_recv( zmq_socket_pull, task_id, 4*taskn, 0)
if(rc /= 4*taskn) stop "davidson_pull_results failed to pull task_id"
end subroutine end subroutine
@ -340,8 +396,7 @@ subroutine davidson_collector(zmq_to_qp_run_socket, zmq_socket_pull , v0, s0, LD
double precision ,intent(inout) :: v0(LDA, N_states_diag) double precision ,intent(inout) :: v0(LDA, N_states_diag)
double precision ,intent(inout) :: s0(LDA, N_states_diag) double precision ,intent(inout) :: s0(LDA, N_states_diag)
integer :: more, task_id integer :: more, task_id(100), taskn
integer :: blockb, blocke integer :: blockb, blocke
integer :: N integer :: N
@ -349,6 +404,8 @@ subroutine davidson_collector(zmq_to_qp_run_socket, zmq_socket_pull , v0, s0, LD
double precision , allocatable :: vt(:,:), v0t(:,:), s0t(:,:) double precision , allocatable :: vt(:,:), v0t(:,:), s0t(:,:)
double precision , allocatable :: st(:,:) double precision , allocatable :: st(:,:)
integer :: i
allocate(idx(dav_size)) allocate(idx(dav_size))
allocate(vt(N_states_diag, dav_size)) allocate(vt(N_states_diag, dav_size))
allocate(st(N_states_diag, dav_size)) allocate(st(N_states_diag, dav_size))
@ -361,10 +418,13 @@ subroutine davidson_collector(zmq_to_qp_run_socket, zmq_socket_pull , v0, s0, LD
more = 1 more = 1
do while (more == 1) do while (more == 1)
call davidson_pull_results(zmq_socket_pull, blockb, blocke, N, idx, vt, st, task_id) call davidson_pull_results(zmq_socket_pull, blockb, blocke, N, idx, vt, st, taskn, task_id)
!DIR$ FORCEINLINE !DIR$ FORCEINLINE
call davidson_collect(blockb, blocke, N, idx, vt, st , v0t, s0t) call davidson_collect(blockb, blocke, N, idx, vt, st , v0t, s0t)
call zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id,more) do i=1,taskn
call zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id(i),more)
end do
end do end do
deallocate(idx,vt,st) deallocate(idx,vt,st)
@ -384,6 +444,8 @@ subroutine davidson_run(zmq_to_qp_run_socket , v0, s0, LDA)
integer(ZMQ_PTR) :: zmq_collector integer(ZMQ_PTR) :: zmq_collector
integer(ZMQ_PTR), external :: new_zmq_pull_socket integer(ZMQ_PTR), external :: new_zmq_pull_socket
integer(ZMQ_PTR) :: zmq_socket_pull integer(ZMQ_PTR) :: zmq_socket_pull
integer(ZMQ_PTR) :: pthread_slave, pthread_miniserver
integer :: i integer :: i
integer, external :: omp_get_thread_num integer, external :: omp_get_thread_num
@ -391,34 +453,30 @@ subroutine davidson_run(zmq_to_qp_run_socket , v0, s0, LDA)
double precision , intent(inout) :: v0(LDA, N_states_diag) double precision , intent(inout) :: v0(LDA, N_states_diag)
double precision , intent(inout) :: s0(LDA, N_states_diag) double precision , intent(inout) :: s0(LDA, N_states_diag)
integer, external :: davidson_miniserver_run, davidson_slave_inproc_omp
call zmq_set_running(zmq_to_qp_run_socket) call zmq_set_running(zmq_to_qp_run_socket)
zmq_collector = new_zmq_to_qp_run_socket() zmq_collector = new_zmq_to_qp_run_socket()
zmq_socket_pull = new_zmq_pull_socket() zmq_socket_pull = new_zmq_pull_socket()
i = omp_get_thread_num()
PROVIDE nproc PROVIDE nproc
!$OMP PARALLEL DEFAULT(shared) private(i) num_threads(nproc+2) i = pthread_create ( pthread_miniserver, davidson_miniserver_run )
i = omp_get_thread_num() i = pthread_create ( pthread_slave, davidson_slave_inproc_omp )
if (i==0) then
call davidson_collector(zmq_collector, zmq_socket_pull , v0, s0, size(v0,1)) call davidson_collector(zmq_collector, zmq_socket_pull , v0, s0)
call end_zmq_to_qp_run_socket(zmq_collector) call end_zmq_to_qp_run_socket(zmq_collector)
call end_zmq_pull_socket(zmq_socket_pull) call end_zmq_pull_socket(zmq_socket_pull)
call davidson_miniserver_end() call davidson_miniserver_end()
else if(i==1) then i = pthread_join(pthread_miniserver)
call davidson_miniserver_run() i = pthread_join(pthread_slave)
else
call davidson_slave_inproc(i)
endif
!$OMP END PARALLEL
call end_parallel_job(zmq_to_qp_run_socket, 'davidson') call end_parallel_job(zmq_to_qp_run_socket, 'davidson')
end subroutine end subroutine
integer function davidson_miniserver_run()
subroutine davidson_miniserver_run()
use f77_zmq use f77_zmq
implicit none implicit none
integer(ZMQ_PTR) responder integer(ZMQ_PTR) responder
@ -445,6 +503,7 @@ subroutine davidson_miniserver_run()
enddo enddo
rc = f77_zmq_close(responder) rc = f77_zmq_close(responder)
davidson_miniserver_run = 0
end subroutine end subroutine

11
src/Davidson/davidson_slave.irp.f
View File

@ -20,21 +20,20 @@ program davidson_slave
do do
call wait_for_state(zmq_state,state) call wait_for_state(zmq_state,state)
if(trim(state) /= "davidson") exit if(trim(state) /= "davidson") exit
!print *, 'Getting wave function'
!call zmq_get_psi(zmq_to_qp_run_socket,1,energy,N_states_diag)
call davidson_miniserver_get() call davidson_miniserver_get()
integer :: rc, i integer :: rc, i
print *, 'Davidson slave running' print *, 'Davidson slave running'
!$OMP PARALLEL PRIVATE(i) ! !$OMP PARALLEL PRIVATE(i)
i = omp_get_thread_num() !i = omp_get_thread_num()
call davidson_slave_tcp(i) call davidson_slave_tcp(0)
!$OMP END PARALLEL !!$OMP END PARALLEL
end do end do
end end
subroutine provide_everything subroutine provide_everything
PROVIDE mo_bielec_integrals_in_map psi_det_sorted_bit N_states_diag zmq_context PROVIDE mo_bielec_integrals_in_map psi_det_sorted_bit N_states_diag zmq_context
end subroutine end subroutine

56
src/Davidson/u0Hu0.irp.f
View File

@ -195,7 +195,6 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
double precision, intent(in) :: H_jj(n), S2_jj(n) double precision, intent(in) :: H_jj(n), S2_jj(n)
integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n) integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
double precision :: hij,s2 double precision :: hij,s2
double precision, allocatable :: vt(:,:), st(:,:)
double precision, allocatable :: ut(:,:) double precision, allocatable :: ut(:,:)
integer :: i,j,k,l, jj,ii integer :: i,j,k,l, jj,ii
integer :: i0, j0 integer :: i0, j0
@ -209,7 +208,6 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
integer, external :: align_double integer, external :: align_double
integer :: workload, blockb, blocke integer :: workload, blockb, blocke
! !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: vt, ut
integer(ZMQ_PTR) :: handler integer(ZMQ_PTR) :: handler
@ -232,8 +230,8 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
ut(istate,i) = u_0(i,istate) ut(istate,i) = u_0(i,istate)
enddo enddo
enddo enddo
call sort_dets_ab_v(keys_tmp, sorted(1,1,1), sort_idx(1,1), shortcut(0,1), version(1,1,1), n, Nint) call sort_dets_ab_v(keys_tmp, sorted(1,1,1), sort_idx(1,1), shortcut(0,1), version(1,1,1), n, Nint)
call sort_dets_ba_v(keys_tmp, sorted(1,1,2), sort_idx(1,2), shortcut(0,2), version(1,1,2), n, Nint) call sort_dets_ba_v(keys_tmp, sorted(1,1,2), sort_idx(1,2), shortcut(0,2), version(1,1,2), n, Nint)
workload = 0 workload = 0
blockb = shortcut(0,1) blockb = shortcut(0,1)
@ -241,69 +239,21 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
call davidson_init(handler,n,N_st_8,ut) call davidson_init(handler,n,N_st_8,ut)
do sh=shortcut(0,1),1,-1 do sh=shortcut(0,1),1,-1
workload += (shortcut(sh+1,1) - shortcut(sh,1))**2 workload += (shortcut(sh+1,1) - shortcut(sh,1))**2
if(workload > 100000) then if(workload > 1000) then
blocke = sh blocke = sh
call davidson_add_task(handler, blocke, blockb) call davidson_add_task(handler, blocke, blockb)
blockb = sh-1 blockb = sh-1
workload = 0 workload = 0
end if end if
enddo enddo
if(blockb > 0) call davidson_add_task(handler, 1, blockb) if(blockb > 0) call davidson_add_task(handler, 1, blockb)
call davidson_run(handler, v_0, s_0, size(v_0,1)) call davidson_run(handler, v_0, s_0, size(v_0,1))
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(i,hij,s2,j,k,jj,vt,st,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,sorted_i,istate)&
!$OMP SHARED(n,keys_tmp,ut,Nint,v_0,s_0,sorted,shortcut,sort_idx,version,N_st,N_st_8)
allocate(vt(N_st_8,n),st(N_st_8,n))
Vt = 0.d0
St = 0.d0
!$OMP DO SCHEDULE(dynamic)
do sh=1,shortcut(0,2)
do i=shortcut(sh,2),shortcut(sh+1,2)-1
org_i = sort_idx(i,2)
do j=shortcut(sh,2),i-1
org_j = sort_idx(j,2)
ext = 0
do ni=1,Nint
ext = ext + popcnt(xor(sorted(ni,i,2), sorted(ni,j,2)))
end do
if(ext == 4) then
call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
do istate=1,n_st
vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,org_j)
vt (istate,org_j) = vt (istate,org_j) + hij*ut(istate,org_i)
st (istate,org_i) = st (istate,org_i) + s2 *ut(istate,org_j)
st (istate,org_j) = st (istate,org_j) + s2 *ut(istate,org_i)
enddo
end if
end do
end do
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
do istate=1,N_st
do i=1,n
v_0(i,istate) = v_0(i,istate) + vt(istate,i)
s_0(i,istate) = s_0(i,istate) + st(istate,i)
enddo
enddo
!$OMP END CRITICAL
deallocate(vt,st)
!$OMP END PARALLEL
do istate=1,N_st do istate=1,N_st
do i=1,n do i=1,n
v_0(i,istate) = v_0(i,istate) + H_jj(i) * u_0(i,istate) v_0(i,istate) = v_0(i,istate) + H_jj(i) * u_0(i,istate)
s_0(i,istate) = s_0(i,istate) + s2_jj(i)* u_0(i,istate) s_0(i,istate) = s_0(i,istate) + s2_jj(i)* u_0(i,istate)
enddo enddo
enddo enddo
deallocate (shortcut, sort_idx, sorted, version)
end end

25
src/ZMQ/utils.irp.f
View File

@ -853,6 +853,31 @@ subroutine zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id,more)
endif endif
end end
subroutine wait_for_next_state(state)
use f77_zmq
implicit none
character*(64), intent(out) :: state
integer(ZMQ_PTR) :: zmq_socket_sub
integer(ZMQ_PTR), external :: new_zmq_sub_socket
integer :: rc
zmq_socket_sub = new_zmq_sub_socket()
state = 'Waiting'
do while(state == "Waiting")
rc = f77_zmq_recv( zmq_socket_sub, state, 64, 0)
if (rc > 0) then
state = trim(state(1:rc))
else
print *, 'Timeout reached. Stopping'
state = "Stopped"
end if
end do
call end_zmq_sub_socket(zmq_socket_sub)
end subroutine
subroutine wait_for_state(state_wait,state) subroutine wait_for_state(state_wait,state)
use f77_zmq use f77_zmq
implicit none implicit none