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https://github.com/LCPQ/quantum_package
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Improved parallel davidson
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@ -20,11 +20,12 @@ subroutine davidson_process(blockb, blockb2, N, idx, vt, st, bs, istep)
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double precision :: s2, hij
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logical, allocatable :: wrotten(:)
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allocate(wrotten(bs))
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wrotten = .false.
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PROVIDE dav_det
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do sh = blockb, blocke
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ii=0
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sh = blockb
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do sh2=1,shortcut_(0,1)
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exa = 0
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do ni=1,N_int
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@ -32,7 +33,7 @@ subroutine davidson_process(blockb, blockb2, N, idx, vt, st, bs, istep)
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end do
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if(exa > 2) cycle
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do i=shortcut_(sh,1),shortcut_(sh+1,1)-1
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do i=blockb2+shortcut_(sh,1),shortcut_(sh+1,1)-1, istep
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ii = i - shortcut_(blockb,1) + 1
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org_i = sort_idx_(i,1)
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@ -60,47 +61,43 @@ subroutine davidson_process(blockb, blockb2, N, idx, vt, st, bs, istep)
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vt (istate,ii) += hij*dav_ut(istate,org_j)
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st (istate,ii) += s2*dav_ut(istate,org_j)
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enddo
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! call daxpy(N_states_diag,hij,dav_ut(1,org_j),1,vt(1,org_i),1)
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! call daxpy(N_states_diag,s2, dav_ut(1,org_j),1,st(1,org_i),1)
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endif
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enddo
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enddo
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enddo
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enddo
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do sh=blockb,min(blocke, shortcut_(0,2))
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do sh2=sh, shortcut_(0,2), shortcut_(0,1)
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do i=shortcut_(sh2,2),shortcut_(sh2+1,2)-1
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ii += 1
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org_i = sort_idx_(i,2)
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do j=shortcut_(sh2,2),shortcut_(sh2+1,2)-1
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if(i == j) cycle
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org_j = sort_idx_(j,2)
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ext = 0
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do ni=1,N_int
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ext = ext + popcnt(xor(sorted_(ni,i,2), sorted_(ni,j,2)))
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if (blockb <= shortcut_(0,2)) then
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sh=blockb
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do sh2=sh, shortcut_(0,2), shortcut_(0,1)
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do i=blockb2+shortcut_(sh2,2),shortcut_(sh2+1,2)-1, istep
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ii += 1
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org_i = sort_idx_(i,2)
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do j=shortcut_(sh2,2),shortcut_(sh2+1,2)-1
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if(i == j) cycle
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org_j = sort_idx_(j,2)
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ext = 0
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do ni=1,N_int
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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 (dav_det(1,1,org_j),dav_det(1,1,org_i),n_int,hij)
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call get_s2(dav_det(1,1,org_j),dav_det(1,1,org_i),n_int,s2)
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if(.not. wrotten(ii)) then
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wrotten(ii) = .true.
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idx(ii) = org_i
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vt (:,ii) = 0d0
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st (:,ii) = 0d0
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end if
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do istate=1,N_states_diag
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vt (istate,ii) += hij*dav_ut(istate,org_j)
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st (istate,ii) += s2*dav_ut(istate,org_j)
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enddo
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end if
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end do
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if(ext == 4) then
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call i_h_j (dav_det(1,1,org_j),dav_det(1,1,org_i),n_int,hij)
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call get_s2(dav_det(1,1,org_j),dav_det(1,1,org_i),n_int,s2)
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if(.not. wrotten(ii)) then
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wrotten(ii) = .true.
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idx(ii) = org_i
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vt (:,ii) = 0d0
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st (:,ii) = 0d0
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end if
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! call daxpy(N_states_diag,hij,dav_ut(1,org_j),1,vt(1,ii),1)
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! call daxpy(N_states_diag,s2, dav_ut(1,org_j),1,st(1,ii),1)
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do istate=1,N_states_diag
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vt (istate,ii) += hij*dav_ut(istate,org_j)
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st (istate,ii) += s2*dav_ut(istate,org_j)
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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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enddo
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enddo
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endif
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N=0
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do i=1,bs
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@ -112,16 +109,16 @@ subroutine davidson_process(blockb, blockb2, N, idx, vt, st, bs, istep)
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end if
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end do
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end subroutine
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subroutine davidson_collect(blockb, blocke, N, idx, vt, st , v0t, s0t)
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subroutine davidson_collect(N, idx, vt, st , v0t, s0t)
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implicit none
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integer , intent(in) :: blockb, blocke
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integer , intent(in) :: N
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integer , intent(in) :: idx(N)
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double precision , intent(in) :: vt(N_states_diag, N)
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@ -175,16 +172,16 @@ end subroutine
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subroutine davidson_add_task(zmq_to_qp_run_socket, blockb, blocke)
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subroutine davidson_add_task(zmq_to_qp_run_socket, blockb, blockb2, istep)
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use f77_zmq
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implicit none
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integer(ZMQ_PTR) ,intent(in) :: zmq_to_qp_run_socket
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integer ,intent(in) :: blockb, blocke
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integer ,intent(in) :: blockb, blockb2, istep
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character*(512) :: task
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write(task,*) blockb, blocke
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write(task,*) blockb, blockb2, istep
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call add_task_to_taskserver(zmq_to_qp_run_socket, task)
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end subroutine
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@ -213,7 +210,7 @@ subroutine davidson_run_slave(thread,iproc)
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integer, intent(in) :: thread, iproc
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integer :: worker_id, task_id, blockb, blocke
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integer :: worker_id, task_id, blockb
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character*(512) :: task
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integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
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@ -253,7 +250,7 @@ subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, worker_id)
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character*(512) :: task
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integer :: blockb, blocke
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integer :: blockb, blockb2, istep
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integer :: N
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integer , allocatable :: idx(:)
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double precision , allocatable :: vt(:,:)
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@ -266,10 +263,10 @@ subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, worker_id)
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do
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call get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, task)
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if(task_id == 0) exit
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read (task,*) blockb, blocke
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bs = shortcut_(blocke+1,1) - shortcut_(blockb, 1)
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read (task,*) blockb, blockb2, istep
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bs = shortcut_(blockb+1,1) - shortcut_(blockb, 1)
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do i=blockb, shortcut_(0,2), shortcut_(0,1)
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do j=i, min(i+blocke-blockb, shortcut_(0,2))
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do j=i, min(i, shortcut_(0,2))
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bs += shortcut_(j+1,2) - shortcut_(j, 2)
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end do
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end do
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@ -280,10 +277,9 @@ subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, worker_id)
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allocate(st(N_states_diag, bs))
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end if
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call davidson_process(blockb, blocke, N, idx, vt, st, bs)
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call davidson_process(blockb, blockb2, N, idx, vt, st, bs, istep)
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call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id)
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call davidson_push_results(zmq_socket_push, blockb, blocke, N, idx, vt, st, task_id)
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call davidson_push_results(zmq_socket_push, blockb, blockb2, N, idx, vt, st, task_id)
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end do
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end subroutine
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@ -387,7 +383,7 @@ subroutine davidson_collector(zmq_to_qp_run_socket, zmq_socket_pull , v0, s0, LD
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integer :: msize
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msize = (max_workload + max_blocksize)*2
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msize = (1 + max_blocksize)*2
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allocate(idx(msize))
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allocate(vt(N_states_diag, msize))
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allocate(st(N_states_diag, msize))
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@ -402,7 +398,7 @@ subroutine davidson_collector(zmq_to_qp_run_socket, zmq_socket_pull , v0, s0, LD
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do while (more == 1)
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call davidson_pull_results(zmq_socket_pull, blockb, blocke, N, idx, vt, st, task_id)
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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 davidson_collect(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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end do
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deallocate(idx,vt,st)
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@ -208,7 +208,8 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
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integer :: N_st_8
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integer, external :: align_double
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integer :: workload, blockb, blocke
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integer :: blockb, blockb2, istep
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double precision :: ave_workload, workload
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integer(ZMQ_PTR) :: handler
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@ -234,21 +235,38 @@ 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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call sort_dets_ab_v(keys_tmp, sorted, sort_idx, shortcut(0,1), version, n, Nint)
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call sort_dets_ba_v(keys_tmp, sorted, sort_idx, shortcut(0,2), version, n, Nint)
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workload = 0
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blockb = shortcut(0,1)
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blocke = blockb
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call davidson_init(handler,n,N_st_8,ut)
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ave_workload = 0.d0
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do sh=1,shortcut(0,1)
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ave_workload += shortcut(0,1)
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ave_workload += (shortcut(sh+1,1) - shortcut(sh,1))**2
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do i=sh, shortcut(0,2), shortcut(0,1)
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do j=i, min(i, shortcut(0,2))
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ave_workload += (shortcut(j+1,2) - shortcut(j, 2))**2
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end do
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end do
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enddo
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ave_workload = ave_workload/dble(shortcut(0,1))
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print *, 'Ave workload :', ave_workload
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do sh=shortcut(0,1),1,-1
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workload += (shortcut(sh+1,1) - shortcut(sh,1))**2
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if(workload > max_workload) then
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blocke = sh
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call davidson_add_task(handler, blocke, blockb)
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blockb = sh-1
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workload = 0
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end if
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workload = shortcut(0,1)+dble(shortcut(sh+1,1) - shortcut(sh,1))**2
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do i=sh, shortcut(0,2), shortcut(0,1)
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do j=i, min(i, shortcut(0,2))
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workload += (shortcut(j+1,2) - shortcut(j, 2))**2
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end do
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end do
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istep = 1+ int(0.5d0*workload/ave_workload)
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do blockb2=0, istep-1
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call davidson_add_task(handler, sh, blockb2, istep)
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enddo
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enddo
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if(blockb > 0) call davidson_add_task(handler, 1, blockb)
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call davidson_run(handler, v_0, s_0, size(v_0,1))
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do istate=1,N_st
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@ -262,8 +280,4 @@ 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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end
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BEGIN_PROVIDER [ integer, max_workload ]
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max_workload = 1000
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END_PROVIDER
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@ -364,7 +364,7 @@ double precision function get_mo_bielec_integral(i,j,k,l,map)
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integer(key_kind) :: idx
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type(map_type), intent(inout) :: map
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real(integral_kind) :: tmp
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PROVIDE mo_bielec_integrals_in_map
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PROVIDE mo_bielec_integrals_in_map mo_integrals_cache
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if ( (i >= mo_integrals_cache_min) .and. &
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(j >= mo_integrals_cache_min) .and. &
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(k >= mo_integrals_cache_min) .and. &
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@ -393,7 +393,7 @@ double precision function get_mo_bielec_integral_schwartz(i,j,k,l,map)
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integer(key_kind) :: idx
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type(map_type), intent(inout) :: map
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real(integral_kind) :: tmp
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PROVIDE mo_bielec_integrals_in_map
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PROVIDE mo_bielec_integrals_in_map mo_integrals_cache
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if (mo_bielec_integral_schwartz(i,k)*mo_bielec_integral_schwartz(j,l) > mo_integrals_threshold) then
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double precision, external :: get_mo_bielec_integral
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!DIR$ FORCEINLINE
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@ -411,7 +411,7 @@ double precision function mo_bielec_integral(i,j,k,l)
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END_DOC
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integer, intent(in) :: i,j,k,l
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double precision :: get_mo_bielec_integral
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PROVIDE mo_bielec_integrals_in_map
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PROVIDE mo_bielec_integrals_in_map mo_integrals_cache
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!DIR$ FORCEINLINE
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mo_bielec_integral = get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
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return
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