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Code Issues Releases Wiki Activity

Davidson ZMQ OK

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This commit is contained in:
Anthony Scemama 2017-04-17 01:36:16 +02:00
parent d72440a44c
commit 04e9918b90
7 changed files with 259 additions and 622 deletions
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7
plugins/Full_CI_ZMQ/selection_davidson_slave.irp.f
View File

@ -25,7 +25,6 @@ subroutine run_wf
double precision :: energy(N_states)
character*(64) :: states(4)
integer :: rc, i
logical :: force_update
call provide_everything
@ -35,7 +34,6 @@ subroutine run_wf
states(3) = 'pt2'
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
force_update = .True.
do
@ -65,12 +63,7 @@ subroutine run_wf
! --------
print *, 'Davidson'
call davidson_miniserver_get(force_update)
force_update = .False.
!$OMP PARALLEL PRIVATE(i)
i = omp_get_thread_num()
call davidson_slave_tcp(i)
!$OMP END PARALLEL
print *, 'Davidson done'
else if (trim(zmq_state) == 'pt2') then

4
plugins/Selectors_full/zmq.irp.f
View File

@ -90,13 +90,13 @@ subroutine zmq_get_psi(zmq_to_qp_run_socket, worker_id, energy, size_energy)
psi_det_size = psi_det_size_read
TOUCH psi_det_size N_det N_states
rc = f77_zmq_recv(zmq_to_qp_run_socket,psi_det,N_int*2*N_det*bit_kind,ZMQ_SNDMORE)
rc = f77_zmq_recv(zmq_to_qp_run_socket,psi_det,N_int*2*N_det*bit_kind,0)
if (rc /= N_int*2*N_det*bit_kind) then
print *, 'f77_zmq_recv(zmq_to_qp_run_socket,psi_det,N_int*2*N_det*bit_kind,ZMQ_SNDMORE)'
stop 'error'
endif
rc = f77_zmq_recv(zmq_to_qp_run_socket,psi_coef,psi_det_size*N_states*8,ZMQ_SNDMORE)
rc = f77_zmq_recv(zmq_to_qp_run_socket,psi_coef,psi_det_size*N_states*8,0)
if (rc /= psi_det_size*N_states*8) then
print *, '77_zmq_recv(zmq_to_qp_run_socket,psi_coef,psi_det_size*N_states*8,ZMQ_SNDMORE)'
stop 'error'

659
src/Davidson/davidson_parallel.irp.f
View File

@ -1,191 +1,6 @@
!brought to you by garniroy inc.
use bitmasks
use f77_zmq
subroutine davidson_process(blockb, blockb2, N, idx, vt, st, bs, istep)
implicit none
integer , intent(in) :: blockb, bs, blockb2, istep
integer , intent(inout) :: N
integer , intent(inout) :: idx(bs)
double precision , intent(inout) :: vt(N_states_diag, bs)
double precision , intent(inout) :: st(N_states_diag, bs)
integer :: i,ii, j, sh, sh2, exa, ext, org_i, org_j, istate, ni, endi
integer(bit_kind) :: sorted_i(N_int)
double precision :: s2, hij
logical, allocatable :: wrotten(:)
PROVIDE dav_det ref_bitmask_energy
allocate(wrotten(bs))
wrotten = .false.
ii=0
sh = blockb
do sh2=1,shortcut_(0,1)
exa = popcnt(xor(version_(1,sh,1), version_(1,sh2,1)))
do ni=2,N_int
exa = exa + popcnt(xor(version_(ni,sh,1), version_(ni,sh2,1)))
end do
if(exa > 2) cycle
do i=blockb2+shortcut_(sh,1),shortcut_(sh+1,1)-1, istep
ii = i - shortcut_(blockb,1) + 1
org_i = sort_idx_(i,1)
do ni=1,N_int
sorted_i(ni) = sorted_(ni,i,1)
enddo
do j=shortcut_(sh2,1), shortcut_(sh2+1,1)-1
if(i == j) cycle
ext = exa + popcnt(xor(sorted_i(1), sorted_(1,j,1)))
if(ext > 4) cycle
do ni=2,N_int
ext = ext + popcnt(xor(sorted_i(ni), sorted_(ni,j,1)))
if(ext > 4) exit
end do
if(ext <= 4) then
org_j = sort_idx_(j,1)
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 i_h_j (sorted_(1,j,1),sorted_(1,i,1),n_int,hij)
! call get_s2(sorted_(1,j,1),sorted_(1,i,1),n_int,s2)
if(.not. wrotten(ii)) then
wrotten(ii) = .true.
idx(ii) = org_i
vt (:,ii) = 0d0
st (:,ii) = 0d0
end if
do istate=1,N_states_diag
vt (istate,ii) = vt (istate,ii) +hij*dav_ut(istate,org_j)
st (istate,ii) = st (istate,ii) +s2*dav_ut(istate,org_j)
enddo
endif
enddo
enddo
enddo
if ( blockb <= shortcut_(0,2) ) then
sh=blockb
do sh2=sh, shortcut_(0,2), shortcut_(0,1)
do i=blockb2+shortcut_(sh2,2),shortcut_(sh2+1,2)-1, istep
ii += 1
if (ii>bs) then
print *, irp_here
stop 'ii>bs'
endif
org_i = sort_idx_(i,2)
do j=shortcut_(sh2,2),shortcut_(sh2+1,2)-1
if(i == j) cycle
org_j = sort_idx_(j,2)
ext = popcnt(xor(sorted_(1,i,2), sorted_(1,j,2)))
if (ext > 4) cycle
do ni=2,N_int
ext = ext + popcnt(xor(sorted_(ni,i,2), sorted_(ni,j,2)))
if (ext > 4) exit
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)
! call i_h_j (sorted_(1,j,2),sorted_(1,i,2),n_int,hij)
! call get_s2(sorted_(1,j,2),sorted_(1,i,2),n_int,s2)
if(.not. wrotten(ii)) then
wrotten(ii) = .true.
idx(ii) = org_i
vt (:,ii) = 0d0
st (:,ii) = 0d0
end if
do istate=1,N_states_diag
vt (istate,ii) = vt (istate,ii) +hij*dav_ut(istate,org_j)
st (istate,ii) = st (istate,ii) +s2*dav_ut(istate,org_j)
enddo
end if
end do
end do
enddo
endif
N=0
do i=1,bs
if(wrotten(i)) then
N += 1
idx(N) = idx(i)
vt(:,N) = vt(:,i)
st(:,N) = st(:,i)
end if
end do
end subroutine
subroutine davidson_collect(N, idx, vt, st , v0t, s0t)
implicit none
integer , intent(in) :: N
integer , intent(in) :: idx(N)
double precision , intent(in) :: vt(N_states_diag, N)
double precision , intent(in) :: st(N_states_diag, N)
double precision , intent(inout) :: v0t(N_states_diag,dav_size)
double precision , intent(inout) :: s0t(N_states_diag,dav_size)
integer :: i, j, k
do i=1,N
k = idx(i)
do j=1,N_states_diag
v0t(j,k) = v0t(j,k) + vt(j,i)
s0t(j,k) = s0t(j,k) + st(j,i)
enddo
end do
end subroutine
subroutine davidson_init(zmq_to_qp_run_socket,dets_in,u,n0,n,n_st,update_dets)
use f77_zmq
implicit none
integer(ZMQ_PTR), intent(out) :: zmq_to_qp_run_socket
integer, intent(in) :: n0,n, n_st, update_dets
double precision, intent(in) :: u(n0,n_st)
integer(bit_kind), intent(in) :: dets_in(N_int,2,n)
integer :: i,k
if (update_dets == 1) then
dav_size = n
touch dav_size
do i=1,dav_size
do k=1,N_int
dav_det(k,1,i) = dets_in(k,1,i)
dav_det(k,2,i) = dets_in(k,2,i)
enddo
enddo
touch dav_det
endif
do i=1,n
do k=1,n_st
dav_ut(k,i) = u(i,k)
enddo
enddo
soft_touch dav_ut
call new_parallel_job(zmq_to_qp_run_socket,"davidson")
end subroutine
subroutine davidson_slave_inproc(i)
implicit none
@ -211,8 +26,6 @@ subroutine davidson_run_slave(thread,iproc)
integer, intent(in) :: thread, iproc
integer :: worker_id, task_id, blockb
character*(512) :: task
integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
@ -231,7 +44,11 @@ subroutine davidson_run_slave(thread,iproc)
return
end if
call davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, worker_id)
integer :: sze_8
integer, external :: align_double
sze_8 = align_double(N_det)
call davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, N_states_diag, sze_8, worker_id)
call disconnect_from_taskserver(zmq_to_qp_run_socket,zmq_socket_push,worker_id)
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
call end_zmq_push_socket(zmq_socket_push,thread)
@ -239,85 +56,111 @@ end subroutine
subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, worker_id)
subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, N_st, sze_8, worker_id)
use f77_zmq
implicit none
integer(ZMQ_PTR),intent(in) :: zmq_to_qp_run_socket
integer(ZMQ_PTR),intent(in) :: zmq_socket_push
integer,intent(in) :: worker_id
integer :: task_id
character*(512) :: task
integer,intent(in) :: worker_id, N_st, sze_8
integer :: task_id
character*(512) :: msg
integer :: imin, imax, ishift, istep
double precision, allocatable :: v_0(:,:), s_0(:,:), u_t(:,:)
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: u_t, v_0, s_0
integer :: blockb, blockb2, istep
integer :: N
integer , allocatable :: idx(:)
double precision , allocatable :: vt(:,:)
double precision , allocatable :: st(:,:)
allocate(v_0(N_det,N_st), s_0(N_det,N_st),u_t(N_st,N_det))
! Get wave function (u_t)
! -----------------------
integer :: rc
write(msg, *) 'get_psi ', worker_id
rc = f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),0)
if (rc /= len(trim(msg))) then
print *, 'f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),0)'
stop 'error'
endif
rc = f77_zmq_recv(zmq_to_qp_run_socket,msg,len(msg),0)
if (msg(1:13) /= 'get_psi_reply') then
print *, rc, trim(msg)
print *, 'Error in get_psi_reply'
stop 'error'
endif
integer :: N_states_read, N_det_read, psi_det_size_read
integer :: N_det_selectors_read, N_det_generators_read
double precision :: energy(N_states_diag)
read(msg(14:rc),*) rc, N_states_read, N_det_read, psi_det_size_read,&
N_det_generators_read, N_det_selectors_read
if (rc /= worker_id) then
print *, 'Wrong worker ID'
stop 'error'
endif
integer :: bs, i, j
allocate(idx(1), vt(1,1), st(1,1))
if (N_states_read /= N_st) then
stop 'error : N_st'
endif
if (N_det_read /= N_det) then
stop 'error : N_det'
endif
rc = f77_zmq_recv(zmq_to_qp_run_socket,psi_det,N_int*2*N_det*bit_kind,0)
if (rc /= N_int*2*N_det*bit_kind) then
print *, 'f77_zmq_recv(zmq_to_qp_run_socket,psi_det,N_int*2*N_det*bit_kind,0)'
stop 'error'
endif
rc = f77_zmq_recv(zmq_to_qp_run_socket,u_t,size(u_t)*8,0)
if (rc /= size(u_t)*8) then
print *, rc, size(u_t)*8
print *, 'f77_zmq_recv(zmq_to_qp_run_socket,u_t,size(u_t)×8,0)'
stop 'error'
endif
rc = f77_zmq_recv(zmq_to_qp_run_socket,energy,N_states_diag*8,0)
if (rc /= N_states_diag*8) then
print *, '77_zmq_recv(zmq_to_qp_run_socket,energy,N_states_diag*8,0)'
stop 'error'
endif
! Run tasks
! ---------
do
call get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, task)
v_0 = 0.d0
s_0 = 0.d0
call get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, msg)
if(task_id == 0) exit
read (task,*) blockb, blockb2, istep
bs = shortcut_(blockb+1,1) - shortcut_(blockb, 1)
do i=blockb, shortcut_(0,2), shortcut_(0,1)
do j=i, min(i, shortcut_(0,2))
bs += shortcut_(j+1,2) - shortcut_(j, 2)
end do
end do
if(bs > size(idx)) then
deallocate(idx, vt, st)
allocate(idx(bs))
allocate(vt(N_states_diag, bs))
allocate(st(N_states_diag, bs))
end if
call davidson_process(blockb, blockb2, N, idx, vt, st, bs, istep)
read (msg,*) imin, imax, ishift, istep
call H_S2_u_0_nstates_openmp_work(v_0,s_0,u_t,N_st,sze_8,imin,imax,ishift,istep)
call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id)
call davidson_push_results(zmq_socket_push, blockb, blockb2, N, idx, vt, st, task_id)
call davidson_push_results(zmq_socket_push, v_0, s_0, task_id)
end do
deallocate(idx, vt, st)
end subroutine
subroutine davidson_push_results(zmq_socket_push, blockb, blocke, N, idx, vt, st, task_id)
subroutine davidson_push_results(zmq_socket_push, v_0, s_0, task_id)
use f77_zmq
implicit none
integer(ZMQ_PTR) ,intent(in) :: zmq_socket_push
integer ,intent(in) :: task_id
integer ,intent(in) :: blockb, blocke
integer ,intent(in) :: N
integer ,intent(in) :: idx(N)
double precision ,intent(in) :: vt(N_states_diag, N)
double precision ,intent(in) :: st(N_states_diag, N)
double precision ,intent(in) :: v_0(N_det,N_states_diag)
double precision ,intent(in) :: s_0(N_det,N_states_diag)
integer :: rc
rc = f77_zmq_send( zmq_socket_push, blockb, 4, ZMQ_SNDMORE)
if(rc /= 4) stop "davidson_push_results failed to push blockb"
rc = f77_zmq_send( zmq_socket_push, v_0, 8*N_states_diag*N_det, ZMQ_SNDMORE)
if(rc /= 8*N_states_diag* N_det) stop "davidson_push_results failed to push vt"
rc = f77_zmq_send( zmq_socket_push, blocke, 4, ZMQ_SNDMORE)
if(rc /= 4) stop "davidson_push_results failed to push blocke"
rc = f77_zmq_send( zmq_socket_push, N, 4, ZMQ_SNDMORE)
if(rc /= 4) stop "davidson_push_results failed to push N"
rc = f77_zmq_send( zmq_socket_push, idx, 4*N, ZMQ_SNDMORE)
if(rc /= 4*N) stop "davidson_push_results failed to push idx"
rc = f77_zmq_send( zmq_socket_push, vt, 8*N_states_diag* N, ZMQ_SNDMORE)
if(rc /= 8*N_states_diag* N) stop "davidson_push_results failed to push vt"
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"
rc = f77_zmq_send( zmq_socket_push, s_0, 8*N_states_diag*N_det, ZMQ_SNDMORE)
if(rc /= 8*N_states_diag* N_det) stop "davidson_push_results failed to push st"
rc = f77_zmq_send( zmq_socket_push, task_id, 4, 0)
if(rc /= 4) stop "davidson_push_results failed to push task_id"
@ -334,37 +177,22 @@ end subroutine
subroutine davidson_pull_results(zmq_socket_pull, blockb, blocke, N, idx, vt, st, task_id)
subroutine davidson_pull_results(zmq_socket_pull, v_0, s_0, task_id)
use f77_zmq
implicit none
integer(ZMQ_PTR) ,intent(in) :: zmq_socket_pull
integer ,intent(out) :: task_id
integer ,intent(out) :: blockb, blocke
integer ,intent(out) :: N
integer ,intent(out) :: idx(*)
double precision ,intent(out) :: vt(N_states_diag, *)
double precision ,intent(out) :: st(N_states_diag, *)
double precision ,intent(out) :: v_0(N_det,N_states_diag)
double precision ,intent(out) :: s_0(N_det,N_states_diag)
integer :: rc
rc = f77_zmq_recv( zmq_socket_pull, blockb, 4, 0)
if(rc /= 4) stop "davidson_push_results failed to pull blockb"
rc = f77_zmq_recv( zmq_socket_pull, blocke, 4, 0)
if(rc /= 4) stop "davidson_push_results failed to pull blocke"
rc = f77_zmq_recv( zmq_socket_pull, N, 4, 0)
if(rc /= 4) stop "davidson_push_results failed to pull N"
rc = f77_zmq_recv( zmq_socket_pull, idx, 4*N, 0)
if(rc /= 4*N) stop "davidson_push_results failed to pull idx"
rc = f77_zmq_recv( zmq_socket_pull, v_0, 8*size(v_0), 0)
if(rc /= 8*size(s_0)) stop "davidson_push_results failed to pull v_0"
rc = f77_zmq_recv( zmq_socket_pull, vt, 8*N_states_diag* N, 0)
if(rc /= 8*N_states_diag* N) stop "davidson_push_results failed to pull vt"
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"
rc = f77_zmq_recv( zmq_socket_pull, s_0, 8*size(s_0), 0)
if(rc /= 8*size(s_0)) stop "davidson_push_results failed to pull s_0"
rc = f77_zmq_recv( zmq_socket_pull, task_id, 4, 0)
if(rc /= 4) stop "davidson_pull_results failed to pull task_id"
@ -391,45 +219,27 @@ 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) :: s0(LDA, N_states_diag)
integer :: more, task_id, taskn
integer :: more, task_id
integer :: blockb, blocke
integer :: N
integer , allocatable :: idx(:)
double precision , allocatable :: vt(:,:), v0t(:,:), s0t(:,:)
double precision , allocatable :: st(:,:)
integer :: msize
msize = (1 + max_blocksize)*2
allocate(idx(msize))
allocate(vt(N_states_diag, msize))
allocate(st(N_states_diag, msize))
allocate(v0t(N_states_diag, dav_size))
allocate(s0t(N_states_diag, dav_size))
v0t = 0.d0
s0t = 0.d0
double precision, allocatable :: v_0(:,:), s_0(:,:)
integer :: i,j
allocate(v_0(N_det,N_states_diag), s_0(N_det,N_states_diag))
v0 = 0.d0
s0 = 0.d0
more = 1
do while (more == 1)
call davidson_pull_results(zmq_socket_pull, blockb, blocke, N, idx, vt, st, task_id)
!DIR$ FORCEINLINE
call davidson_collect(N, idx, vt, st , v0t, s0t)
call davidson_pull_results(zmq_socket_pull, v_0, s_0, task_id)
do j=1,N_states_diag
do i=1,N_det
v0(i,j) = v0(i,j) + v_0(i,j)
s0(i,j) = s0(i,j) + s_0(i,j)
enddo
enddo
call zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id,more)
end do
deallocate(idx,vt,st)
deallocate(v_0,s_0)
integer :: i,j
do j=1,N_states_diag
do i=1,dav_size
v0(i,j) = v0t(j,i)
s0(i,j) = s0t(j,i)
enddo
enddo
deallocate(v0t,s0t)
end subroutine
@ -456,168 +266,129 @@ subroutine davidson_run(zmq_to_qp_run_socket , v0, s0, LDA)
call davidson_collector(zmq_collector, zmq_socket_pull , v0, s0, LDA)
call end_zmq_to_qp_run_socket(zmq_collector)
call end_zmq_pull_socket(zmq_socket_pull)
call davidson_miniserver_end()
end subroutine
subroutine davidson_miniserver_run(update_dets)
subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,N_st,sze_8)
use omp_lib
use bitmasks
use f77_zmq
implicit none
integer update_dets
integer(ZMQ_PTR) responder
character*(64) address
character(len=:), allocatable :: buffer
integer rc
BEGIN_DOC
! Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
!
! n : number of determinants
!
! H_jj : array of <j|H|j>
!
! S2_jj : array of <j|S^2|j>
END_DOC
integer, intent(in) :: N_st, sze_8
double precision, intent(out) :: v_0(sze_8,N_st), s_0(sze_8,N_st)
double precision, intent(inout):: u_0(sze_8,N_st)
integer :: i,j,k
integer :: ithread
double precision, allocatable :: u_t(:,:)
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: u_t
allocate (character(len=20) :: buffer)
address = 'tcp://*:11223'
PROVIDE dav_det dav_ut dav_size
allocate(u_t(N_st,N_det))
do k=1,N_st
call dset_order(u_0(1,k),psi_bilinear_matrix_order,N_det)
enddo
call dtranspose( &
u_0, &
size(u_0, 1), &
u_t, &
size(u_t, 1), &
N_det, N_st)
responder = f77_zmq_socket(zmq_context, ZMQ_REP)
rc = f77_zmq_bind(responder,address)
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
do
rc = f77_zmq_recv(responder, buffer, 5, 0)
if (buffer(1:rc) == 'end') then
rc = f77_zmq_send (responder, "end", 3, 0)
exit
else if (buffer(1:rc) == 'det') then
rc = f77_zmq_send (responder, dav_size, 4, ZMQ_SNDMORE)
rc = f77_zmq_send (responder, dav_det, 16*N_int*dav_size, 0)
else if (buffer(1:rc) == 'ut') then
rc = f77_zmq_send (responder, update_dets, 4, ZMQ_SNDMORE)
rc = f77_zmq_send (responder, dav_size, 4, ZMQ_SNDMORE)
rc = f77_zmq_send (responder, dav_ut, 8*dav_size*N_states_diag, 0)
endif
if(N_st /= N_states_diag .or. sze_8 < N_det) stop "assert fail in H_S2_u_0_nstates"
ASSERT (Nint > 0)
ASSERT (Nint == N_int)
ASSERT (n>0)
PROVIDE ref_bitmask_energy nproc
v_0 = 0.d0
s_0 = 0.d0
call new_parallel_job(zmq_to_qp_run_socket,'davidson')
character*(512) :: task
integer :: rc
double precision :: energy(N_st)
energy = 0.d0
task = ' '
write(task,*) 'put_psi ', 1, N_st, N_det, N_det
rc = f77_zmq_send(zmq_to_qp_run_socket,trim(task),len(trim(task)),ZMQ_SNDMORE)
if (rc /= len(trim(task))) then
print *, 'f77_zmq_send(zmq_to_qp_run_socket,trim(task),len(trim(task)),ZMQ_SNDMORE)'
stop 'error'
endif
rc = f77_zmq_send(zmq_to_qp_run_socket,psi_det,N_int*2*N_det*bit_kind,ZMQ_SNDMORE)
if (rc /= N_int*2*N_det*bit_kind) then
print *, 'f77_zmq_send(zmq_to_qp_run_socket,psi_det,N_int*2*N_det*bit_kind,ZMQ_SNDMORE)'
stop 'error'
endif
rc = f77_zmq_send(zmq_to_qp_run_socket,u_t,size(u_t)*8,ZMQ_SNDMORE)
if (rc /= size(u_t)*8) then
print *, 'f77_zmq_send(zmq_to_qp_run_socket,u_t,size(u_t)*8,ZMQ_SNDMORE)'
stop 'error'
endif
rc = f77_zmq_send(zmq_to_qp_run_socket,energy,N_st*8,0)
if (rc /= N_st*8) then
print *, 'f77_zmq_send(zmq_to_qp_run_socket,energy,size_energy*8,0)'
stop 'error'
endif
rc = f77_zmq_recv(zmq_to_qp_run_socket,task,len(task),0)
if (task(1:rc) /= 'put_psi_reply 1') then
print *, rc, trim(task)
print *, 'Error in put_psi_reply'
stop 'error'
endif
deallocate(u_t)
integer :: istep, imin, imax, ishift
istep=1
do imin=1,N_det, 524288
do ishift=0,istep-1
imax = min(N_det, imin+524288-1)
write(task,'(4(I9,1X),1A)') imin, imax, ishift, istep, '|'
call add_task_to_taskserver(zmq_to_qp_run_socket,trim(task))
enddo
enddo
rc = f77_zmq_close(responder)
end subroutine
v_0 = 0.d0
s_0 = 0.d0
subroutine davidson_miniserver_end()
implicit none
use f77_zmq
integer(ZMQ_PTR) requester
character*(64) address
integer rc
character*(64) buf
address = trim(qp_run_address)//':11223'
requester = f77_zmq_socket(zmq_context, ZMQ_REQ)
rc = f77_zmq_connect(requester,address)
rc = f77_zmq_send(requester, "end", 3, 0)
rc = f77_zmq_recv(requester, buf, 3, 0)
rc = f77_zmq_close(requester)
end subroutine
subroutine davidson_miniserver_get(force_update)
implicit none
use f77_zmq
logical, intent(in) :: force_update
integer(ZMQ_PTR) requester
character*(64) address
character*(20) buffer
integer rc, update_dets
address = trim(qp_run_address)//':11223'
requester = f77_zmq_socket(zmq_context, ZMQ_REQ)
rc = f77_zmq_connect(requester,address)
rc = f77_zmq_send(requester, 'ut', 2, 0)
rc = f77_zmq_recv(requester, update_dets, 4, 0)
if (rc /= 4) then
print *, irp_here, ': f77_zmq_recv(requester, update_dets, 4, 0)'
print *, irp_here, ': rc = ', rc
call omp_set_nested(.True.)
!$OMP PARALLEL NUM_THREADS(2) PRIVATE(ithread)
ithread = omp_get_thread_num()
if (ithread == 0 ) then
call zmq_set_running(zmq_to_qp_run_socket)
call davidson_run(zmq_to_qp_run_socket, v_0, s_0, size(v_0,1))
else
call davidson_slave_inproc(1)
endif
!$OMP END PARALLEL
call end_parallel_job(zmq_to_qp_run_socket, 'davidson')
rc = f77_zmq_recv(requester, dav_size, 4, 0)
if (rc /= 4) then
print *, irp_here, ': f77_zmq_recv(requester, dav_size, 4, 0)'
print *, irp_here, ': rc = ', rc
endif
if (update_dets == 1 .or. force_update) then
TOUCH dav_size
endif
rc = f77_zmq_recv(requester, dav_ut, 8*dav_size*N_states_diag, 0)
if (rc /= 8*dav_size*N_states_diag) then
print *, irp_here, ': f77_zmq_recv(requester, dav_ut, 8*dav_size*N_states_diag, 0)'
print *, irp_here, ': rc = ', rc
endif
SOFT_TOUCH dav_ut
if (update_dets == 1 .or. force_update) then
rc = f77_zmq_send(requester, 'det', 3, 0)
rc = f77_zmq_recv(requester, dav_size, 4, 0)
if (rc /= 4) then
print *, irp_here, ': f77_zmq_recv(requester, dav_size, 4, 0)'
print *, irp_here, ': rc = ', rc
endif
rc = f77_zmq_recv(requester, dav_det, 16*N_int*dav_size, 0)
if (rc /= 16*N_int*dav_size) then
print *, irp_here, ': f77_zmq_recv(requester, dav_det, 16*N_int*dav_size, 0)'
print *, irp_here, ': rc = ', rc
endif
SOFT_TOUCH dav_det
endif
end subroutine
BEGIN_PROVIDER [ integer(bit_kind), dav_det, (N_int, 2, dav_size) ]
use bitmasks
implicit none
BEGIN_DOC
! Temporary arrays for parallel davidson
!
! Touched in davidson_miniserver_get
END_DOC
integer :: i,k
dav_det = 0_bit_kind
END_PROVIDER
BEGIN_PROVIDER [ double precision, dav_ut, (N_states_diag, dav_size) ]
use bitmasks
implicit none
BEGIN_DOC
! Temporary arrays for parallel davidson
!
! Touched in davidson_miniserver_get
END_DOC
dav_ut = -huge(1.d0)
END_PROVIDER
BEGIN_PROVIDER [ integer, dav_size ]
implicit none
BEGIN_DOC
! Size of the arrays for Davidson
!
! Touched in davidson_miniserver_get
END_DOC
dav_size = 1
END_PROVIDER
BEGIN_PROVIDER [ integer, shortcut_, (0:dav_size+1, 2) ]
&BEGIN_PROVIDER [ integer(bit_kind), version_, (N_int, dav_size, 2) ]
&BEGIN_PROVIDER [ integer(bit_kind), sorted_, (N_int, dav_size, 2) ]
&BEGIN_PROVIDER [ integer, sort_idx_, (dav_size, 2) ]
&BEGIN_PROVIDER [ integer, max_blocksize ]
implicit none
call sort_dets_ab_v(dav_det, sorted_(1,1,1), sort_idx_(1,1), shortcut_(0,1), version_(1,1,1), dav_size, N_int)
call sort_dets_ba_v(dav_det, sorted_(1,1,2), sort_idx_(1,2), shortcut_(0,2), version_(1,1,2), dav_size, N_int)
max_blocksize = max(shortcut_(0,1), shortcut_(0,2))
END_PROVIDER
do k=1,N_st
call dset_order(v_0(1,k),psi_bilinear_matrix_order_reverse,N_det)
call dset_order(s_0(1,k),psi_bilinear_matrix_order_reverse,N_det)
call dset_order(u_0(1,k),psi_bilinear_matrix_order_reverse,N_det)
enddo
end

10
src/Davidson/davidson_slave.irp.f
View File

@ -7,7 +7,6 @@ program davidson_slave
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
double precision :: energy(N_states_diag)
character*(64) :: state
logical :: force_update
call provide_everything
call switch_qp_run_to_master
@ -17,21 +16,12 @@ program davidson_slave
state = 'Waiting'
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
force_update = .True.
do
call wait_for_state(zmq_state,state)
if(trim(state) /= "davidson") exit
call davidson_miniserver_get(force_update)
force_update = .False.
integer :: rc, i
print *, 'Davidson slave running'
!$OMP PARALLEL PRIVATE(i)
i = omp_get_thread_num()
call davidson_slave_tcp(i)
!$OMP END PARALLEL
end do
end

14
src/Davidson/diagonalization_hs2.irp.f
View File

@ -110,7 +110,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
character*(16384) :: write_buffer
double precision :: to_print(3,N_st)
double precision :: cpu, wall
integer :: shift, shift2, itermax, update_dets
integer :: shift, shift2, itermax
double precision :: r1, r2
logical :: state_ok(N_st_diag*davidson_sze_max)
include 'constants.include.F'
@ -211,8 +211,6 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
enddo
update_dets = 1
do while (.not.converged)
do k=1,N_st_diag
@ -233,11 +231,10 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
if (distributed_davidson) then
call H_S2_u_0_nstates_zmq(W(1,shift+1),S(1,shift+1),U(1,shift+1),H_jj,S2_jj,sze,dets_in,Nint,N_st_diag,sze_8,update_dets)
call H_S2_u_0_nstates_zmq(W(1,shift+1),S(1,shift+1),U(1,shift+1),N_st_diag,sze_8)
else
call H_S2_u_0_nstates_openmp(W(1,shift+1),S(1,shift+1),U(1,shift+1),N_st_diag,sze_8)
endif
update_dets = 0
! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>
@ -641,8 +638,11 @@ subroutine davidson_diag_hjj_sjj_mmap(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
! -----------------------------------------
! call H_S2_u_0_nstates_zmq(W(1,shift+1),S(1,shift+1),U(1,shift+1),H_jj,S2_jj,sze,dets_in,Nint,N_st_diag,sze_8)
call H_S2_u_0_nstates(W(1,shift+1),S(1,shift+1),U(1,shift+1),H_jj,S2_jj,sze,dets_in,Nint,N_st_diag,sze_8)
if (distributed_davidson) then
call H_S2_u_0_nstates_zmq(W(1,shift+1),S(1,shift+1),U(1,shift+1),N_st_diag,sze_8)
else
call H_S2_u_0_nstates_openmp(W(1,shift+1),S(1,shift+1),U(1,shift+1),N_st_diag,sze_8)
endif
! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>

35
src/Davidson/u0Hu0.irp.f
View File

@ -1,3 +1,38 @@
subroutine u_0_H_u_0(e_0,u_0,n,keys_tmp,Nint,N_st,sze_8)
use bitmasks
implicit none
BEGIN_DOC
! Computes e_0 = <u_0|H|u_0>/<u_0|u_0>
!
! n : number of determinants
!
END_DOC
integer, intent(in) :: n,Nint, N_st, sze_8
double precision, intent(out) :: e_0(N_st)
double precision, intent(inout):: u_0(sze_8,N_st)
integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
double precision, allocatable :: v_0(:,:), s_0(:,:)
double precision :: u_dot_u,u_dot_v,diag_H_mat_elem
integer :: i,j
allocate (v_0(sze_8,N_st),s_0(sze_8,N_st))
call H_S2_u_0_nstates_openmp(v_0,s_0,u_0,N_st,sze_8)
do i=1,N_st
e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),n)/u_dot_u(u_0(1,i),n)
enddo
deallocate (s_0, v_0)
end
BEGIN_PROVIDER [ double precision, psi_energy, (N_states) ]
implicit none
BEGIN_DOC
! Energy of the current wave function
END_DOC
call u_0_H_u_0(psi_energy,psi_coef,N_det,psi_det,N_int,N_states,psi_det_size)
END_PROVIDER
subroutine H_S2_u_0_nstates_openmp(v_0,s_0,u_0,N_st,sze_8)
use bitmasks
implicit none

152
src/Davidson/u0Hu0_old.irp.f
View File

@ -1,32 +1,3 @@
subroutine u_0_H_u_0(e_0,u_0,n,keys_tmp,Nint,N_st,sze_8)
use bitmasks
implicit none
BEGIN_DOC
! Computes e_0 = <u_0|H|u_0>/<u_0|u_0>
!
! n : number of determinants
!
END_DOC
integer, intent(in) :: n,Nint, N_st, sze_8
double precision, intent(out) :: e_0(N_st)
double precision, intent(in) :: u_0(sze_8,N_st)
integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
double precision, allocatable :: H_jj(:), v_0(:,:)
double precision :: u_dot_u,u_dot_v,diag_H_mat_elem
integer :: i,j
allocate (H_jj(n), v_0(sze_8,N_st))
do i = 1, n
H_jj(i) = diag_H_mat_elem(keys_tmp(1,1,i),Nint)
enddo
call H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,N_st,sze_8)
do i=1,N_st
e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),n)/u_dot_u(u_0(1,i),n)
enddo
deallocate (H_jj, v_0)
end
subroutine H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,N_st,sze_8)
use bitmasks
@ -254,129 +225,6 @@ subroutine H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,N_st,sze_8)
end
BEGIN_PROVIDER [ double precision, psi_energy, (N_states) ]
implicit none
BEGIN_DOC
! Energy of the current wave function
END_DOC
call u_0_H_u_0(psi_energy,psi_coef,N_det,psi_det,N_int,N_states,psi_det_size)
END_PROVIDER
subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8,update_dets)
use omp_lib
use bitmasks
use f77_zmq
implicit none
BEGIN_DOC
! Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
!
! n : number of determinants
!
! H_jj : array of <j|H|j>
!
! S2_jj : array of <j|S^2|j>
END_DOC
integer, intent(in) :: N_st,n,Nint, sze_8, update_dets
double precision, intent(out) :: v_0(sze_8,N_st), s_0(sze_8,N_st)
double precision, intent(in) :: u_0(sze_8,N_st)
double precision, intent(in) :: H_jj(n), S2_jj(n)
integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
double precision :: hij,s2
integer :: i,j,k,l, jj,ii
integer :: i0, j0, ithread
integer(bit_kind) :: sorted_i(Nint)
integer :: sh, sh2, ni, exa, ext, org_i, org_j, endi, istate
integer :: N_st_8
integer, external :: align_double
integer :: blockb2, istep
double precision :: ave_workload, workload, target_workload_inv
integer(ZMQ_PTR) :: handler
if(N_st /= N_states_diag .or. sze_8 < N_det) stop "assert fail in H_S2_u_0_nstates"
N_st_8 = N_st ! align_double(N_st)
ASSERT (Nint > 0)
ASSERT (Nint == N_int)
ASSERT (n>0)
PROVIDE ref_bitmask_energy
v_0 = 0.d0
s_0 = 0.d0
call davidson_init(handler,keys_tmp,u_0,size(u_0,1),n,N_st,update_dets)
ave_workload = 0.d0
do sh=1,shortcut_(0,1)
ave_workload += shortcut_(0,1)
ave_workload += (shortcut_(sh+1,1) - shortcut_(sh,1))**2
do i=sh, shortcut_(0,2), shortcut_(0,1)
do j=i, min(i, shortcut_(0,2))
ave_workload += (shortcut_(j+1,2) - shortcut_(j, 2))**2
end do
end do
enddo
ave_workload = ave_workload/dble(shortcut_(0,1))
target_workload_inv = 0.01d0/ave_workload
PROVIDE nproc
character(len=:), allocatable :: task
task = repeat(' ', iposmax)
character(32) :: tmp_task
integer :: ipos, iposmax
iposmax = shortcut_(0,1)+32
ipos = 1
do sh=1,shortcut_(0,1),1
workload = shortcut_(0,1)+dble(shortcut_(sh+1,1) - shortcut_(sh,1))**2
do i=sh, shortcut_(0,2), shortcut_(0,1)
do j=i, min(i, shortcut_(0,2))
workload += (shortcut_(j+1,2) - shortcut_(j, 2))**2
end do
end do
! istep = 1+ int(workload*target_workload_inv)
istep = 1
do blockb2=0, istep-1
write(tmp_task,'(3(I9,1X),''|'',1X)') sh, blockb2, istep
task = task//tmp_task
ipos += 32
if (ipos+32 > iposmax) then
call add_task_to_taskserver(handler, trim(task))
ipos=1
task = ''
endif
enddo
enddo
if (ipos>1) then
call add_task_to_taskserver(handler, trim(task))
endif
!$OMP PARALLEL NUM_THREADS(nproc+2) PRIVATE(ithread)
ithread = omp_get_thread_num()
if (ithread == 0 ) then
call zmq_set_running(handler)
call davidson_run(handler, v_0, s_0, size(v_0,1))
else if (ithread == 1 ) then
call davidson_miniserver_run (update_dets)
else
call davidson_slave_inproc(ithread)
endif
!$OMP END PARALLEL
call end_parallel_job(handler, 'davidson')
do istate=1,N_st
do i=1,n
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)
enddo
enddo
end