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https://github.com/LCPQ/quantum_package
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Corrected bug in transposed collector
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693604d338
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@ -327,11 +327,6 @@ subroutine davidson_collector(zmq_to_qp_run_socket, zmq_socket_pull , v0, s0)
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integer , allocatable :: idx(:)
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double precision , allocatable :: vt(:,:), v0t(:,:), s0t(:,:)
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double precision , allocatable :: st(:,:)
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integer :: deleted
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logical, allocatable :: done(:)
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allocate(done(shortcut_(0,1)))
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deleted = 0
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done = .false.
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allocate(idx(dav_size))
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allocate(vt(N_states_diag, dav_size))
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@ -339,6 +334,9 @@ subroutine davidson_collector(zmq_to_qp_run_socket, zmq_socket_pull , v0, s0)
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allocate(v0t(N_states_diag, dav_size))
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allocate(s0t(N_states_diag, dav_size))
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v0t = 00.d0
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s0t = 00.d0
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more = 1
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do while (more == 1)
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@ -346,9 +344,8 @@ subroutine davidson_collector(zmq_to_qp_run_socket, zmq_socket_pull , v0, s0)
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!DIR$ FORCEINLINE
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call davidson_collect(blockb, blocke, N, idx, vt, st , v0t, s0t)
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call zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id,more)
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deleted += 1
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end do
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deallocate(idx,vt,st,done)
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deallocate(idx,vt,st)
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call dtranspose(v0t,size(v0t,1), v0, size(v0,1), N_states_diag, dav_size)
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call dtranspose(s0t,size(s0t,1), s0, size(s0,1), N_states_diag, dav_size)
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@ -391,7 +388,7 @@ subroutine davidson_run(zmq_to_qp_run_socket , v0, s0)
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else if(i==1) then
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call davidson_miniserver_run()
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else
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call davidson_slave_inproc(i-1)
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call davidson_slave_inproc(i)
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endif
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!$OMP END PARALLEL
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call end_parallel_job(zmq_to_qp_run_socket, 'davidson')
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@ -442,10 +439,8 @@ subroutine davidson_miniserver_end()
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requester = f77_zmq_socket(zmq_context, ZMQ_REQ)
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rc = f77_zmq_connect(requester,address)
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rc = f77_zmq_send(requester, "end", 3, ZMQ_NOBLOCK)
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if (rc > 0) then
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rc = f77_zmq_recv(requester, buf, 3, 0)
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endif
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rc = f77_zmq_send(requester, "end", 3, 0)
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rc = f77_zmq_recv(requester, buf, 3, 0)
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rc = f77_zmq_close(requester)
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end subroutine
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@ -471,7 +466,6 @@ subroutine davidson_miniserver_get()
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rc = f77_zmq_recv(requester, dav_ut, 8*dav_size*N_states_diag, 0)
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TOUCH dav_det dav_ut
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rc = f77_zmq_close(requester)
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end subroutine
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@ -262,47 +262,47 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PRIVATE(i,hij,s2,j,k,jj,vt,st,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,sorted_i,istate)&
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!$OMP SHARED(n,keys_tmp,ut,Nint,v_0,s_0,sorted,shortcut,sort_idx,version,N_st,N_st_8)
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!$OMP SHARED(n,keys_tmp,ut,Nint,v_0,s_0,sorted,shortcut,sort_idx,version,N_st,N_st_8)
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allocate(vt(N_st_8,n),st(N_st_8,n))
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Vt = 0.d0
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St = 0.d0
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!$OMP DO SCHEDULE(dynamic)
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do sh=1,shortcut(0,2)
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do i=shortcut(sh,2),shortcut(sh+1,2)-1
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org_i = sort_idx(i,2)
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do j=shortcut(sh,2),i-1
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org_j = sort_idx(j,2)
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ext = 0
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do ni=1,Nint
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ext = ext + popcnt(xor(sorted(ni,i,2), sorted(ni,j,2)))
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end do
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if(ext == 4) then
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call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
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call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
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do istate=1,n_st
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vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,org_j)
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vt (istate,org_j) = vt (istate,org_j) + hij*ut(istate,org_i)
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st (istate,org_i) = st (istate,org_i) + s2*ut(istate,org_j)
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st (istate,org_j) = st (istate,org_j) + s2*ut(istate,org_i)
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enddo
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end if
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allocate(vt(N_st_8,n),st(N_st_8,n))
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Vt = 0.d0
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St = 0.d0
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!$OMP DO SCHEDULE(dynamic)
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do sh=1,shortcut(0,2)
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do i=shortcut(sh,2),shortcut(sh+1,2)-1
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org_i = sort_idx(i,2)
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do j=shortcut(sh,2),i-1
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org_j = sort_idx(j,2)
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ext = 0
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do ni=1,Nint
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ext = ext + popcnt(xor(sorted(ni,i,2), sorted(ni,j,2)))
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end do
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if(ext == 4) then
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call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
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call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
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do istate=1,n_st
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vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,org_j)
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vt (istate,org_j) = vt (istate,org_j) + hij*ut(istate,org_i)
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st (istate,org_i) = st (istate,org_i) + s2*ut(istate,org_j)
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st (istate,org_j) = st (istate,org_j) + s2*ut(istate,org_i)
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enddo
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end if
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end do
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end do
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enddo
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!$OMP END DO NOWAIT
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!$OMP CRITICAL
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do istate=1,N_st
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do i=n,1,-1
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v_0(i,istate) = v_0(i,istate) + vt(istate,i)
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s_0(i,istate) = s_0(i,istate) + st(istate,i)
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enddo
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!$OMP END DO NOWAIT
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!$OMP CRITICAL
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do istate=1,N_st
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do i=n,1,-1
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v_0(i,istate) = v_0(i,istate) + vt(istate,i)
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s_0(i,istate) = s_0(i,istate) + st(istate,i)
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enddo
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enddo
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!$OMP END CRITICAL
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enddo
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!$OMP END CRITICAL
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deallocate(vt,st)
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deallocate(vt,st)
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!$OMP END PARALLEL
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do istate=1,N_st
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