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Corrected bug in transposed collector

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This commit is contained in:
Anthony Scemama 2016-10-07 09:46:59 +02:00
parent 693604d338
commit f7a2710f5c
2 changed files with 43 additions and 49 deletions
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20
src/Davidson/davidson_parallel.irp.f
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@ -327,11 +327,6 @@ subroutine davidson_collector(zmq_to_qp_run_socket, zmq_socket_pull , v0, s0)
integer , allocatable :: idx(:) integer , allocatable :: idx(:)
double precision , allocatable :: vt(:,:), v0t(:,:), s0t(:,:) double precision , allocatable :: vt(:,:), v0t(:,:), s0t(:,:)
double precision , allocatable :: st(:,:) double precision , allocatable :: st(:,:)
integer :: deleted
logical, allocatable :: done(:)
allocate(done(shortcut_(0,1)))
deleted = 0
done = .false.
allocate(idx(dav_size)) allocate(idx(dav_size))
allocate(vt(N_states_diag, dav_size)) allocate(vt(N_states_diag, dav_size))
@ -339,6 +334,9 @@ subroutine davidson_collector(zmq_to_qp_run_socket, zmq_socket_pull , v0, s0)
allocate(v0t(N_states_diag, dav_size)) allocate(v0t(N_states_diag, dav_size))
allocate(s0t(N_states_diag, dav_size)) allocate(s0t(N_states_diag, dav_size))
v0t = 00.d0
s0t = 00.d0
more = 1 more = 1
do while (more == 1) do while (more == 1)
@ -346,9 +344,8 @@ subroutine davidson_collector(zmq_to_qp_run_socket, zmq_socket_pull , v0, s0)
!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) call zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id,more)
deleted += 1
end do end do
deallocate(idx,vt,st,done) deallocate(idx,vt,st)
call dtranspose(v0t,size(v0t,1), v0, size(v0,1), N_states_diag, dav_size) call dtranspose(v0t,size(v0t,1), v0, size(v0,1), N_states_diag, dav_size)
call dtranspose(s0t,size(s0t,1), s0, size(s0,1), N_states_diag, dav_size) call dtranspose(s0t,size(s0t,1), s0, size(s0,1), N_states_diag, dav_size)
@ -391,7 +388,7 @@ subroutine davidson_run(zmq_to_qp_run_socket , v0, s0)
else if(i==1) then else if(i==1) then
call davidson_miniserver_run() call davidson_miniserver_run()
else else
call davidson_slave_inproc(i-1) call davidson_slave_inproc(i)
endif endif
!$OMP END PARALLEL !$OMP END PARALLEL
call end_parallel_job(zmq_to_qp_run_socket, 'davidson') call end_parallel_job(zmq_to_qp_run_socket, 'davidson')
@ -442,10 +439,8 @@ subroutine davidson_miniserver_end()
requester = f77_zmq_socket(zmq_context, ZMQ_REQ) requester = f77_zmq_socket(zmq_context, ZMQ_REQ)
rc = f77_zmq_connect(requester,address) rc = f77_zmq_connect(requester,address)
rc = f77_zmq_send(requester, "end", 3, ZMQ_NOBLOCK) rc = f77_zmq_send(requester, "end", 3, 0)
if (rc > 0) then rc = f77_zmq_recv(requester, buf, 3, 0)
rc = f77_zmq_recv(requester, buf, 3, 0)
endif
rc = f77_zmq_close(requester) rc = f77_zmq_close(requester)
end subroutine end subroutine
@ -471,7 +466,6 @@ subroutine davidson_miniserver_get()
rc = f77_zmq_recv(requester, dav_ut, 8*dav_size*N_states_diag, 0) rc = f77_zmq_recv(requester, dav_ut, 8*dav_size*N_states_diag, 0)
TOUCH dav_det dav_ut TOUCH dav_det dav_ut
rc = f77_zmq_close(requester)
end subroutine end subroutine

72
src/Davidson/u0Hu0.irp.f
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@ -262,47 +262,47 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
!$OMP PARALLEL DEFAULT(NONE) & !$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 PRIVATE(i,hij,s2,j,k,jj,vt,st,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,sorted_i,istate)&
!$OMP SHARED(n,keys_tmp,ut,Nint,v_0,s_0,sorted,shortcut,sort_idx,version,N_st,N_st_8) !$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)) allocate(vt(N_st_8,n),st(N_st_8,n))
Vt = 0.d0 Vt = 0.d0
St = 0.d0 St = 0.d0
!$OMP DO SCHEDULE(dynamic) !$OMP DO SCHEDULE(dynamic)
do sh=1,shortcut(0,2) do sh=1,shortcut(0,2)
do i=shortcut(sh,2),shortcut(sh+1,2)-1 do i=shortcut(sh,2),shortcut(sh+1,2)-1
org_i = sort_idx(i,2) org_i = sort_idx(i,2)
do j=shortcut(sh,2),i-1 do j=shortcut(sh,2),i-1
org_j = sort_idx(j,2) org_j = sort_idx(j,2)
ext = 0 ext = 0
do ni=1,Nint do ni=1,Nint
ext = ext + popcnt(xor(sorted(ni,i,2), sorted(ni,j,2))) 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
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
end do
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
do istate=1,N_st
do i=n,1,-1
v_0(i,istate) = v_0(i,istate) + vt(istate,i)
s_0(i,istate) = s_0(i,istate) + st(istate,i)
enddo enddo
!$OMP END DO NOWAIT enddo
!$OMP END CRITICAL
!$OMP CRITICAL
do istate=1,N_st
do i=n,1,-1
v_0(i,istate) = v_0(i,istate) + vt(istate,i)
s_0(i,istate) = s_0(i,istate) + st(istate,i)
enddo
enddo
!$OMP END CRITICAL
deallocate(vt,st) deallocate(vt,st)
!$OMP END PARALLEL !$OMP END PARALLEL
do istate=1,N_st do istate=1,N_st