mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-25 22:52:15 +02:00
init - not working
This commit is contained in:
Yann Garniron
parent
8fdea430a9
commit
db3c8bb87b
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@ -53,14 +53,6 @@ program fci_zmq
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endif
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call diagonalize_CI
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call save_wavefunction
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! chk = 0_8
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! do i=1, N_det
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! do k=1, N_int
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! chk = xor(psi_det(k,1,i), chk)
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! chk = xor(psi_det(k,2,i), chk)
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! end do
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! end do
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! print *, "CHK ", chk
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print *, 'N_det = ', N_det
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print *, 'N_states = ', N_states
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@ -163,6 +155,60 @@ subroutine selection_dressing_slave_inproc(i)
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implicit none
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integer, intent(in) :: i
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call selection_slaved(1,i,ci_electronic_energy)
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call run_selection_slave(1,i,ci_electronic_energy)
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end
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subroutine selection_collector(b, pt2)
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use f77_zmq
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use selection_types
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use bitmasks
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implicit none
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type(selection_buffer), intent(inout) :: b
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double precision, intent(out) :: pt2(N_states)
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double precision :: pt2_mwen(N_states)
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integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
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integer(ZMQ_PTR) :: zmq_to_qp_run_socket
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integer(ZMQ_PTR), external :: new_zmq_pull_socket
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integer(ZMQ_PTR) :: zmq_socket_pull
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integer :: msg_size, rc, more
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integer :: acc, i, j, robin, N, ntask
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double precision, allocatable :: val(:)
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integer(bit_kind), allocatable :: det(:,:,:)
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integer, allocatable :: task_id(:)
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integer :: done
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real :: time, time0
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zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
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zmq_socket_pull = new_zmq_pull_socket()
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allocate(val(b%N), det(N_int, 2, b%N), task_id(N_det))
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done = 0
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more = 1
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pt2(:) = 0d0
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call CPU_TIME(time0)
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do while (more == 1)
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call pull_selection_results(zmq_socket_pull, pt2_mwen, val(1), det(1,1,1), N, task_id, ntask)
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pt2 += pt2_mwen
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do i=1, N
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call add_to_selection_buffer(b, det(1,1,i), val(i))
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end do
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do i=1, ntask
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if(task_id(i) == 0) then
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print *, "Error in collector"
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endif
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call zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id(i),more)
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end do
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done += ntask
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call CPU_TIME(time)
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! print *, "DONE" , done, time - time0
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end do
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call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
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call end_zmq_pull_socket(zmq_socket_pull)
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call sort_selection_buffer(b)
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end subroutine
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154
plugins/Full_CI_ZMQ/run_selection_slave.irp.f
Normal file
154
plugins/Full_CI_ZMQ/run_selection_slave.irp.f
Normal file
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@ -0,0 +1,154 @@
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subroutine run_selection_slave(thread,iproc,energy)
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use f77_zmq
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use selection_types
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implicit none
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double precision, intent(in) :: energy(N_states_diag)
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integer, intent(in) :: thread, iproc
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integer :: rc, i
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integer :: worker_id, task_id(1), ctask, ltask
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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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integer(ZMQ_PTR) :: zmq_to_qp_run_socket
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integer(ZMQ_PTR), external :: new_zmq_push_socket
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integer(ZMQ_PTR) :: zmq_socket_push
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type(selection_buffer) :: buf, buf2
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logical :: done
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double precision :: pt2(N_states)
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zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
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zmq_socket_push = new_zmq_push_socket(thread)
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call connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread)
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if(worker_id == -1) then
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print *, "WORKER -1"
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!call disconnect_from_taskserver(zmq_to_qp_run_socket,zmq_socket_push,worker_id)
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call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
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call end_zmq_push_socket(zmq_socket_push,thread)
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return
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end if
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buf%N = 0
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ctask = 1
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pt2 = 0d0
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do
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call get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id(ctask), task)
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done = task_id(ctask) == 0
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if (done) then
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ctask = ctask - 1
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else
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integer :: i_generator, i_generator_start, i_generator_max, step, N
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read (task,*) i_generator_start, i_generator_max, step, N
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if(buf%N == 0) then
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! Only first time
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call create_selection_buffer(N, N*2, buf)
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call create_selection_buffer(N, N*3, buf2)
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else
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if(N /= buf%N) stop "N changed... wtf man??"
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end if
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!print *, "psi_selectors_coef ", psi_selectors_coef(N_det_selectors-5:N_det_selectors, 1)
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!call debug_det(psi_selectors(1,1,N_det_selectors), N_int)
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do i_generator=i_generator_start,i_generator_max,step
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call select_connected(i_generator,energy,pt2,buf)
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enddo
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endif
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if(done .or. ctask == size(task_id)) then
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if(buf%N == 0 .and. ctask > 0) stop "uninitialized selection_buffer"
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do i=1, ctask
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call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id(i))
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end do
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if(ctask > 0) then
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call push_selection_results(zmq_socket_push, pt2, buf, task_id(1), ctask)
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do i=1,buf%cur
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call add_to_selection_buffer(buf2, buf%det(1,1,i), buf%val(i))
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enddo
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call sort_selection_buffer(buf2)
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buf%mini = buf2%mini
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pt2 = 0d0
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buf%cur = 0
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end if
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ctask = 0
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end if
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if(done) exit
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ctask = ctask + 1
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end do
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call disconnect_from_taskserver(zmq_to_qp_run_socket,zmq_socket_push,worker_id)
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call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
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call end_zmq_push_socket(zmq_socket_push,thread)
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end subroutine
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subroutine push_selection_results(zmq_socket_push, pt2, b, task_id, ntask)
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use f77_zmq
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use selection_types
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implicit none
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integer(ZMQ_PTR), intent(in) :: zmq_socket_push
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double precision, intent(in) :: pt2(N_states)
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type(selection_buffer), intent(inout) :: b
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integer, intent(in) :: ntask, task_id(*)
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integer :: rc
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call sort_selection_buffer(b)
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rc = f77_zmq_send( zmq_socket_push, b%cur, 4, ZMQ_SNDMORE)
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if(rc /= 4) stop "push"
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rc = f77_zmq_send( zmq_socket_push, pt2, 8*N_states, ZMQ_SNDMORE)
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if(rc /= 8*N_states) stop "push"
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rc = f77_zmq_send( zmq_socket_push, b%val(1), 8*b%cur, ZMQ_SNDMORE)
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if(rc /= 8*b%cur) stop "push"
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rc = f77_zmq_send( zmq_socket_push, b%det(1,1,1), bit_kind*N_int*2*b%cur, ZMQ_SNDMORE)
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if(rc /= bit_kind*N_int*2*b%cur) stop "push"
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rc = f77_zmq_send( zmq_socket_push, ntask, 4, ZMQ_SNDMORE)
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if(rc /= 4) stop "push"
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rc = f77_zmq_send( zmq_socket_push, task_id(1), ntask*4, 0)
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if(rc /= 4*ntask) stop "push"
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! Activate is zmq_socket_push is a REQ
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! rc = f77_zmq_recv( zmq_socket_push, task_id(1), ntask*4, 0)
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end subroutine
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subroutine pull_selection_results(zmq_socket_pull, pt2, val, det, N, task_id, ntask)
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use f77_zmq
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use selection_types
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implicit none
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integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
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double precision, intent(inout) :: pt2(N_states)
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double precision, intent(out) :: val(*)
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integer(bit_kind), intent(out) :: det(N_int, 2, *)
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integer, intent(out) :: N, ntask, task_id(*)
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integer :: rc, rn, i
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rc = f77_zmq_recv( zmq_socket_pull, N, 4, 0)
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if(rc /= 4) stop "pull"
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rc = f77_zmq_recv( zmq_socket_pull, pt2, N_states*8, 0)
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if(rc /= 8*N_states) stop "pull"
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rc = f77_zmq_recv( zmq_socket_pull, val(1), 8*N, 0)
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if(rc /= 8*N) stop "pull"
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rc = f77_zmq_recv( zmq_socket_pull, det(1,1,1), bit_kind*N_int*2*N, 0)
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if(rc /= bit_kind*N_int*2*N) stop "pull"
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rc = f77_zmq_recv( zmq_socket_pull, ntask, 4, 0)
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if(rc /= 4) stop "pull"
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rc = f77_zmq_recv( zmq_socket_pull, task_id(1), ntask*4, 0)
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if(rc /= 4*ntask) stop "pull"
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! Activate is zmq_socket_pull is a REP
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! rc = f77_zmq_send( zmq_socket_pull, task_id(1), ntask*4, 0)
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end subroutine
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@ -11,162 +11,8 @@ BEGIN_PROVIDER [ double precision, integral8, (mo_tot_num, mo_tot_num, mo_tot_n
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END_PROVIDER
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subroutine selection_slaved(thread,iproc,energy)
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use f77_zmq
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use selection_types
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implicit none
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double precision, intent(in) :: energy(N_states_diag)
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integer, intent(in) :: thread, iproc
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integer :: rc, i
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integer :: worker_id, task_id(1), ctask, ltask
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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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integer(ZMQ_PTR) :: zmq_to_qp_run_socket
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integer(ZMQ_PTR), external :: new_zmq_push_socket
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integer(ZMQ_PTR) :: zmq_socket_push
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type(selection_buffer) :: buf, buf2
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logical :: done
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double precision :: pt2(N_states)
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zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
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zmq_socket_push = new_zmq_push_socket(thread)
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call connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread)
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if(worker_id == -1) then
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print *, "WORKER -1"
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!call disconnect_from_taskserver(zmq_to_qp_run_socket,zmq_socket_push,worker_id)
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call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
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call end_zmq_push_socket(zmq_socket_push,thread)
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return
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end if
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buf%N = 0
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ctask = 1
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pt2 = 0d0
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do
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call get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id(ctask), task)
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done = task_id(ctask) == 0
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if (done) then
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ctask = ctask - 1
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else
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integer :: i_generator, i_generator_start, i_generator_max, step, N
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read (task,*) i_generator_start, i_generator_max, step, N
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if(buf%N == 0) then
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! Only first time
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call create_selection_buffer(N, N*2, buf)
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call create_selection_buffer(N, N*3, buf2)
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else
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if(N /= buf%N) stop "N changed... wtf man??"
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end if
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!print *, "psi_selectors_coef ", psi_selectors_coef(N_det_selectors-5:N_det_selectors, 1)
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!call debug_det(psi_selectors(1,1,N_det_selectors), N_int)
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do i_generator=i_generator_start,i_generator_max,step
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call select_connected(i_generator,energy,pt2,buf)
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enddo
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endif
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if(done .or. ctask == size(task_id)) then
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if(buf%N == 0 .and. ctask > 0) stop "uninitialized selection_buffer"
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do i=1, ctask
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call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id(i))
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end do
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if(ctask > 0) then
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call push_selection_results(zmq_socket_push, pt2, buf, task_id(1), ctask)
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do i=1,buf%cur
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call add_to_selection_buffer(buf2, buf%det(1,1,i), buf%val(i))
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enddo
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call sort_selection_buffer(buf2)
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buf%mini = buf2%mini
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pt2 = 0d0
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buf%cur = 0
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end if
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ctask = 0
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end if
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if(done) exit
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ctask = ctask + 1
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end do
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call disconnect_from_taskserver(zmq_to_qp_run_socket,zmq_socket_push,worker_id)
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call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
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call end_zmq_push_socket(zmq_socket_push,thread)
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end subroutine
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subroutine push_selection_results(zmq_socket_push, pt2, b, task_id, ntask)
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use f77_zmq
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use selection_types
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implicit none
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integer(ZMQ_PTR), intent(in) :: zmq_socket_push
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double precision, intent(in) :: pt2(N_states)
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type(selection_buffer), intent(inout) :: b
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integer, intent(in) :: ntask, task_id(*)
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integer :: rc
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call sort_selection_buffer(b)
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rc = f77_zmq_send( zmq_socket_push, b%cur, 4, ZMQ_SNDMORE)
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if(rc /= 4) stop "push"
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rc = f77_zmq_send( zmq_socket_push, pt2, 8*N_states, ZMQ_SNDMORE)
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if(rc /= 8*N_states) stop "push"
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rc = f77_zmq_send( zmq_socket_push, b%val(1), 8*b%cur, ZMQ_SNDMORE)
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if(rc /= 8*b%cur) stop "push"
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rc = f77_zmq_send( zmq_socket_push, b%det(1,1,1), bit_kind*N_int*2*b%cur, ZMQ_SNDMORE)
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if(rc /= bit_kind*N_int*2*b%cur) stop "push"
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rc = f77_zmq_send( zmq_socket_push, ntask, 4, ZMQ_SNDMORE)
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if(rc /= 4) stop "push"
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rc = f77_zmq_send( zmq_socket_push, task_id(1), ntask*4, 0)
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if(rc /= 4*ntask) stop "push"
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! Activate is zmq_socket_push is a REQ
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! rc = f77_zmq_recv( zmq_socket_push, task_id(1), ntask*4, 0)
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end subroutine
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subroutine pull_selection_results(zmq_socket_pull, pt2, val, det, N, task_id, ntask)
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use f77_zmq
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use selection_types
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implicit none
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integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
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double precision, intent(inout) :: pt2(N_states)
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double precision, intent(out) :: val(*)
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integer(bit_kind), intent(out) :: det(N_int, 2, *)
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integer, intent(out) :: N, ntask, task_id(*)
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integer :: rc, rn, i
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rc = f77_zmq_recv( zmq_socket_pull, N, 4, 0)
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if(rc /= 4) stop "pull"
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rc = f77_zmq_recv( zmq_socket_pull, pt2, N_states*8, 0)
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if(rc /= 8*N_states) stop "pull"
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rc = f77_zmq_recv( zmq_socket_pull, val(1), 8*N, 0)
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if(rc /= 8*N) stop "pull"
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rc = f77_zmq_recv( zmq_socket_pull, det(1,1,1), bit_kind*N_int*2*N, 0)
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if(rc /= bit_kind*N_int*2*N) stop "pull"
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rc = f77_zmq_recv( zmq_socket_pull, ntask, 4, 0)
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if(rc /= 4) stop "pull"
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rc = f77_zmq_recv( zmq_socket_pull, task_id(1), ntask*4, 0)
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if(rc /= 4*ntask) stop "pull"
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! Activate is zmq_socket_pull is a REP
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! rc = f77_zmq_send( zmq_socket_pull, task_id(1), ntask*4, 0)
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end subroutine
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subroutine select_connected(i_generator,E0,pt2,b)
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use f77_zmq
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!use f77_zmq
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use bitmasks
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use selection_types
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implicit none
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@ -199,133 +45,9 @@ subroutine select_connected(i_generator,E0,pt2,b)
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end
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subroutine create_selection_buffer(N, siz, res)
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use selection_types
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implicit none
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integer, intent(in) :: N, siz
|
||||
type(selection_buffer), intent(out) :: res
|
||||
|
||||
allocate(res%det(N_int, 2, siz), res%val(siz))
|
||||
|
||||
res%val = 0d0
|
||||
res%det = 0_8
|
||||
res%N = N
|
||||
res%mini = 0d0
|
||||
res%cur = 0
|
||||
end subroutine
|
||||
|
||||
|
||||
subroutine add_to_selection_buffer(b, det, val)
|
||||
use selection_types
|
||||
implicit none
|
||||
|
||||
type(selection_buffer), intent(inout) :: b
|
||||
integer(bit_kind), intent(in) :: det(N_int, 2)
|
||||
double precision, intent(in) :: val
|
||||
integer :: i
|
||||
|
||||
if(dabs(val) >= b%mini) then
|
||||
b%cur += 1
|
||||
b%det(:,:,b%cur) = det(:,:)
|
||||
b%val(b%cur) = val
|
||||
if(b%cur == size(b%val)) then
|
||||
call sort_selection_buffer(b)
|
||||
end if
|
||||
end if
|
||||
end subroutine
|
||||
|
||||
|
||||
subroutine sort_selection_buffer(b)
|
||||
use selection_types
|
||||
implicit none
|
||||
|
||||
type(selection_buffer), intent(inout) :: b
|
||||
double precision, allocatable :: vals(:), absval(:)
|
||||
integer, allocatable :: iorder(:)
|
||||
integer(bit_kind), allocatable :: detmp(:,:,:)
|
||||
integer :: i, nmwen
|
||||
logical, external :: detEq
|
||||
nmwen = min(b%N, b%cur)
|
||||
|
||||
|
||||
allocate(iorder(b%cur), detmp(N_int, 2, nmwen), absval(b%cur), vals(nmwen))
|
||||
absval = -dabs(b%val(:b%cur))
|
||||
do i=1,b%cur
|
||||
iorder(i) = i
|
||||
end do
|
||||
call dsort(absval, iorder, b%cur)
|
||||
|
||||
do i=1, nmwen
|
||||
detmp(:,:,i) = b%det(:,:,iorder(i))
|
||||
vals(i) = b%val(iorder(i))
|
||||
end do
|
||||
b%det(:,:,:nmwen) = detmp(:,:,:)
|
||||
b%det(:,:,nmwen+1:) = 0_bit_kind
|
||||
b%val(:nmwen) = vals(:)
|
||||
b%val(nmwen+1:) = 0d0
|
||||
b%mini = max(b%mini,dabs(b%val(b%N)))
|
||||
b%cur = nmwen
|
||||
end subroutine
|
||||
|
||||
|
||||
subroutine selection_collector(b, pt2)
|
||||
use f77_zmq
|
||||
use selection_types
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
||||
|
||||
type(selection_buffer), intent(inout) :: b
|
||||
double precision, intent(out) :: pt2(N_states)
|
||||
double precision :: pt2_mwen(N_states)
|
||||
integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
|
||||
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
|
||||
|
||||
integer(ZMQ_PTR), external :: new_zmq_pull_socket
|
||||
integer(ZMQ_PTR) :: zmq_socket_pull
|
||||
|
||||
integer :: msg_size, rc, more
|
||||
integer :: acc, i, j, robin, N, ntask
|
||||
double precision, allocatable :: val(:)
|
||||
integer(bit_kind), allocatable :: det(:,:,:)
|
||||
integer, allocatable :: task_id(:)
|
||||
integer :: done
|
||||
real :: time, time0
|
||||
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
|
||||
zmq_socket_pull = new_zmq_pull_socket()
|
||||
allocate(val(b%N), det(N_int, 2, b%N), task_id(N_det))
|
||||
done = 0
|
||||
more = 1
|
||||
pt2(:) = 0d0
|
||||
call CPU_TIME(time0)
|
||||
do while (more == 1)
|
||||
call pull_selection_results(zmq_socket_pull, pt2_mwen, val(1), det(1,1,1), N, task_id, ntask)
|
||||
pt2 += pt2_mwen
|
||||
do i=1, N
|
||||
call add_to_selection_buffer(b, det(1,1,i), val(i))
|
||||
end do
|
||||
|
||||
do i=1, ntask
|
||||
if(task_id(i) == 0) then
|
||||
print *, "Error in collector"
|
||||
endif
|
||||
call zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id(i),more)
|
||||
end do
|
||||
done += ntask
|
||||
call CPU_TIME(time)
|
||||
! print *, "DONE" , done, time - time0
|
||||
end do
|
||||
|
||||
|
||||
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
|
||||
call end_zmq_pull_socket(zmq_socket_pull)
|
||||
call sort_selection_buffer(b)
|
||||
end subroutine
|
||||
|
||||
|
||||
subroutine select_singles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,buf)
|
||||
use f77_zmq
|
||||
!use f77_zmq
|
||||
use bitmasks
|
||||
use selection_types
|
||||
implicit none
|
||||
|
|
@ -477,7 +199,7 @@ end
|
|||
|
||||
|
||||
subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,buf)
|
||||
use f77_zmq
|
||||
!use f77_zmq
|
||||
use bitmasks
|
||||
use selection_types
|
||||
implicit none
|
||||
|
|
@ -647,13 +369,13 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
|
|||
call check_past_s(exc_det, microlist(1,1,ptr_microlist(sporb)), N_microlist(sporb) - N_futur_microlist(sporb), nok, N_int)
|
||||
if(nok) cycle
|
||||
!DET DRIVEN
|
||||
! if(N_futur_microlist(0) > 0) then
|
||||
! call i_H_psi(exc_det,microlist(1,1,ptr_futur_microlist(0)),psi_coef_microlist(ptr_futur_microlist(0), 1),N_int,N_futur_microlist(0),psi_selectors_size*4,N_states,i_H_psi_value)
|
||||
! end if
|
||||
if(N_futur_microlist(0) > 0) then
|
||||
call i_H_psi(exc_det,microlist(1,1,ptr_futur_microlist(0)),psi_coef_microlist(ptr_futur_microlist(0), 1),N_int,N_futur_microlist(0),psi_selectors_size*4,N_states,i_H_psi_value)
|
||||
end if
|
||||
!INTEGRAL DRIVEN
|
||||
do j=1, N_states
|
||||
i_H_psi_value(j) = d0s(mod(p1-1, mo_tot_num)+1, mod(p2-1, mo_tot_num)+1, j)
|
||||
end do
|
||||
! do j=1, N_states
|
||||
! i_H_psi_value(j) = d0s(mod(p1-1, mo_tot_num)+1, mod(p2-1, mo_tot_num)+1, j)
|
||||
! end do
|
||||
|
||||
|
||||
if(N_futur_microlist(sporb) > 0) then
|
||||
|
|
@ -681,7 +403,7 @@ subroutine select_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,p
|
|||
i_H_psi_value = i_H_psi_value + i_H_psi_value2
|
||||
end if
|
||||
|
||||
if(.false.) then ! DET DRIVEN
|
||||
if(.true.) then ! DET DRIVEN
|
||||
integer :: c1, c2
|
||||
double precision :: hij
|
||||
c1 = ptr_futur_tmicrolist(p1)
|
||||
|
|
@ -1071,7 +793,7 @@ subroutine create_microlist_double(minilist, i_cur, N_minilist, key_mask, microl
|
|||
! end do
|
||||
! end do
|
||||
! end do
|
||||
else if(.true. .and. n_element(1, i) + n_element(2, i) == 3) then ! INTEGRAL DRIVEN
|
||||
else if(.false. .and. n_element(1, i) + n_element(2, i) == 3) then ! INTEGRAL DRIVEN
|
||||
! -459.6399263191298
|
||||
pweni = 0
|
||||
do s = 1, 2
|
||||
|
|
@ -1166,14 +888,13 @@ subroutine get_d1(gen, banned, banned_pair, mat, mask, pwen, coefs)
|
|||
exc(1, 1, 2) = p(a1)
|
||||
exc(1, 2, sfix) = pfix
|
||||
|
||||
tmp_array = (/0, 0 ,s(i), p(i) /)
|
||||
call apply_particle(mask, tmp_array, deth, ok, N_int)
|
||||
call apply_particle(mask, 0, 0 ,s(i), p(i), deth, ok, N_int)
|
||||
|
||||
do j=1,mo_tot_num
|
||||
mwen = j + (sm-1)*mo_tot_num
|
||||
if(lbanned(mwen)) cycle
|
||||
tmp_array = (/0,0,sm,j/)
|
||||
call apply_particle(deth, tmp_array, det, ok, N_int)
|
||||
call apply_particle(deth, 0, 0 ,s(i), p(i), det, ok, N_int)
|
||||
if(.not. ok) cycle
|
||||
|
||||
mono = mwen == pwen(a1) .or. mwen == pwen(a2)
|
||||
|
|
@ -1216,14 +937,13 @@ subroutine get_d1(gen, banned, banned_pair, mat, mask, pwen, coefs)
|
|||
exc(1, 1, sp) = min(h1, h2)
|
||||
exc(2, 1, sp) = max(h1, h2)
|
||||
|
||||
tmp_array = (/0, 0 ,s(i), p(i) /)
|
||||
call apply_particle(mask, tmp_array, deth, ok, N_int)
|
||||
call apply_particle(mask, 0, 0 ,s(i), p(i) , deth, ok, N_int)
|
||||
|
||||
do j=1,mo_tot_num
|
||||
if(j == pfix) inv = -inv
|
||||
mwen = j + (sm-1)*mo_tot_num
|
||||
if(lbanned(mwen)) cycle
|
||||
call apply_particle(deth, tmp_array, det, ok, N_int)
|
||||
call apply_particle(deth, 0, 0 ,s(i), p(i) , det, ok, N_int)
|
||||
if(.not. ok) cycle
|
||||
|
||||
mono = mwen == pwen(a1) .or. mwen == pwen(a2)
|
||||
|
|
@ -1293,8 +1013,8 @@ subroutine get_d0(gen, banned, banned_pair, mat, mask, s1, s2, h1, h2, coefs)
|
|||
if(banned(p1 + ns1)) cycle
|
||||
if(p1 == p2) cycle
|
||||
if(banned_pair(p1 + ns1, p2 + ns2)) cycle
|
||||
tmp_array = (/s1,p1,s2,p2/)
|
||||
call apply_particle(mask, tmp_array, det2, ok, N_int)
|
||||
!tmp_array = (/s1,p1,s2,p2/)
|
||||
call apply_particle(mask, s1,p1,s2,p2, det2, ok, N_int)
|
||||
if(.not. ok) cycle
|
||||
mono = (hmi == p1 .or. hma == p2 .or. hmi == p2 .or. hma == p1)
|
||||
if(mono) then
|
||||
|
|
@ -1325,8 +1045,8 @@ subroutine get_d0(gen, banned, banned_pair, mat, mask, s1, s2, h1, h2, coefs)
|
|||
do p1=1, mo_tot_num
|
||||
if(banned(p1 + ns1)) cycle
|
||||
if(banned_pair(p1 + ns1, p2 + ns2)) cycle
|
||||
tmp_array = (/s1,p1,s2,p2/)
|
||||
call apply_particle(mask, tmp_array, det2, ok, N_int)
|
||||
!tmp_array = (/s1,p1,s2,p2/)
|
||||
call apply_particle(mask, s1,p1,s2,p2, det2, ok, N_int)
|
||||
if(.not. ok) cycle
|
||||
mono = (h1 == p1 .or. h2 == p2)
|
||||
if(mono) then
|
||||
|
|
@ -1349,174 +1069,6 @@ subroutine get_d0(gen, banned, banned_pair, mat, mask, s1, s2, h1, h2, coefs)
|
|||
end subroutine
|
||||
|
||||
|
||||
subroutine apply_particle(det, exc, res, ok, Nint)
|
||||
use bitmasks
|
||||
implicit none
|
||||
integer, intent(in) :: Nint
|
||||
integer, intent(in) :: exc(4)
|
||||
integer :: s1, s2, p1, p2
|
||||
integer(bit_kind),intent(in) :: det(Nint, 2)
|
||||
integer(bit_kind),intent(out) :: res(Nint, 2)
|
||||
logical, intent(out) :: ok
|
||||
integer :: ii, pos
|
||||
|
||||
ok = .false.
|
||||
s1 = exc(1)
|
||||
p1 = exc(2)
|
||||
s2 = exc(3)
|
||||
p2 = exc(4)
|
||||
res = det
|
||||
|
||||
if(p1 /= 0) then
|
||||
ii = (p1-1)/bit_kind_size + 1
|
||||
pos = mod(p1-1, 64)!iand(p1-1,bit_kind_size-1)
|
||||
if(iand(det(ii, s1), ishft(1_bit_kind, pos)) /= 0_8) return
|
||||
res(ii, s1) = ibset(res(ii, s1), pos)
|
||||
end if
|
||||
|
||||
ii = (p2-1)/bit_kind_size + 1
|
||||
pos = mod(p2-1, 64)!iand(p2-1,bit_kind_size-1)
|
||||
if(iand(det(ii, s2), ishft(1_bit_kind, pos)) /= 0_8) return
|
||||
res(ii, s2) = ibset(res(ii, s2), pos)
|
||||
|
||||
ok = .true.
|
||||
end subroutine
|
||||
|
||||
|
||||
subroutine apply_hole(det, exc, res, ok, Nint)
|
||||
use bitmasks
|
||||
implicit none
|
||||
integer, intent(in) :: Nint
|
||||
integer, intent(in) :: exc(4)
|
||||
integer :: s1, s2, p1, p2
|
||||
integer(bit_kind),intent(in) :: det(Nint, 2)
|
||||
integer(bit_kind),intent(out) :: res(Nint, 2)
|
||||
logical, intent(out) :: ok
|
||||
integer :: ii, pos
|
||||
|
||||
ok = .false.
|
||||
s1 = exc(1)
|
||||
p1 = exc(2)
|
||||
s2 = exc(3)
|
||||
p2 = exc(4)
|
||||
res = det
|
||||
|
||||
if(p1 /= 0) then
|
||||
ii = (p1-1)/bit_kind_size + 1
|
||||
pos = mod(p1-1, 64)!iand(p1-1,bit_kind_size-1)
|
||||
if(iand(det(ii, s1), ishft(1_bit_kind, pos)) == 0_8) return
|
||||
res(ii, s1) = ibclr(res(ii, s1), pos)
|
||||
end if
|
||||
|
||||
ii = (p2-1)/bit_kind_size + 1
|
||||
pos = mod(p2-1, 64)!iand(p2-1,bit_kind_size-1)
|
||||
if(iand(det(ii, s2), ishft(1_bit_kind, pos)) == 0_8) return
|
||||
res(ii, s2) = ibclr(res(ii, s2), pos)
|
||||
|
||||
ok = .true.
|
||||
end subroutine
|
||||
|
||||
|
||||
|
||||
subroutine get_double_excitation_phase(det1,det2,exc,phase,Nint)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Returns the two excitation operators between two doubly excited determinants and the phase
|
||||
END_DOC
|
||||
integer, intent(in) :: Nint
|
||||
integer(bit_kind), intent(in) :: det1(Nint,2)
|
||||
integer(bit_kind), intent(in) :: det2(Nint,2)
|
||||
integer, intent(in) :: exc(0:2,2,2)
|
||||
double precision, intent(out) :: phase
|
||||
integer :: tz
|
||||
integer :: l, ispin, idx_hole, idx_particle, ishift
|
||||
integer :: nperm
|
||||
integer :: i,j,k,m,n
|
||||
integer :: high, low
|
||||
integer :: a,b,c,d
|
||||
integer(bit_kind) :: hole, particle, tmp
|
||||
double precision, parameter :: phase_dble(0:1) = (/ 1.d0, -1.d0 /)
|
||||
|
||||
ASSERT (Nint > 0)
|
||||
nperm = 0
|
||||
do ispin = 1,2
|
||||
select case (exc(0,1,ispin))
|
||||
case(0)
|
||||
cycle
|
||||
|
||||
case(1)
|
||||
low = min(exc(1,1,ispin), exc(1,2,ispin))
|
||||
high = max(exc(1,1,ispin), exc(1,2,ispin))
|
||||
|
||||
ASSERT (low > 0)
|
||||
j = ishft(low-1,-bit_kind_shift)+1 ! Find integer in array(Nint)
|
||||
n = iand(low-1,bit_kind_size-1)+1 ! mod(low,bit_kind_size)
|
||||
ASSERT (high > 0)
|
||||
k = ishft(high-1,-bit_kind_shift)+1
|
||||
m = iand(high-1,bit_kind_size-1)+1
|
||||
|
||||
if (j==k) then
|
||||
nperm = nperm + popcnt(iand(det1(j,ispin), &
|
||||
iand( ibset(0_bit_kind,m-1)-1_bit_kind, &
|
||||
ibclr(-1_bit_kind,n)+1_bit_kind ) ))
|
||||
else
|
||||
nperm = nperm + popcnt(iand(det1(k,ispin), &
|
||||
ibset(0_bit_kind,m-1)-1_bit_kind))
|
||||
if (n < bit_kind_size) then
|
||||
nperm = nperm + popcnt(iand(det1(j,ispin), ibclr(-1_bit_kind,n) +1_bit_kind))
|
||||
endif
|
||||
do i=j+1,k-1
|
||||
nperm = nperm + popcnt(det1(i,ispin))
|
||||
end do
|
||||
endif
|
||||
|
||||
case (2)
|
||||
|
||||
do i=1,2
|
||||
low = min(exc(i,1,ispin), exc(i,2,ispin))
|
||||
high = max(exc(i,1,ispin), exc(i,2,ispin))
|
||||
|
||||
ASSERT (low > 0)
|
||||
j = ishft(low-1,-bit_kind_shift)+1 ! Find integer in array(Nint)
|
||||
n = iand(low-1,bit_kind_size-1)+1 ! mod(low,bit_kind_size)
|
||||
ASSERT (high > 0)
|
||||
k = ishft(high-1,-bit_kind_shift)+1
|
||||
m = iand(high-1,bit_kind_size-1)+1
|
||||
|
||||
if (j==k) then
|
||||
nperm = nperm + popcnt(iand(det1(j,ispin), &
|
||||
iand( ibset(0_bit_kind,m-1)-1_bit_kind, &
|
||||
ibclr(-1_bit_kind,n)+1_bit_kind ) ))
|
||||
else
|
||||
nperm = nperm + popcnt(iand(det1(k,ispin), &
|
||||
ibset(0_bit_kind,m-1)-1_bit_kind))
|
||||
if (n < bit_kind_size) then
|
||||
nperm = nperm + popcnt(iand(det1(j,ispin), ibclr(-1_bit_kind,n) +1_bit_kind))
|
||||
endif
|
||||
do l=j+1,k-1
|
||||
nperm = nperm + popcnt(det1(l,ispin))
|
||||
end do
|
||||
endif
|
||||
|
||||
enddo
|
||||
|
||||
a = min(exc(1,1,ispin), exc(1,2,ispin))
|
||||
b = max(exc(1,1,ispin), exc(1,2,ispin))
|
||||
c = min(exc(2,1,ispin), exc(2,2,ispin))
|
||||
d = max(exc(2,1,ispin), exc(2,2,ispin))
|
||||
if (c>a .and. c<b .and. d>b) then
|
||||
nperm = nperm + 1
|
||||
endif
|
||||
exit
|
||||
end select
|
||||
|
||||
enddo
|
||||
phase = phase_dble(iand(nperm,1))
|
||||
end
|
||||
|
||||
|
||||
|
||||
subroutine check_past(det, list, idx, N, cur, ok, Nint)
|
||||
implicit none
|
||||
use bitmasks
|
||||
|
|
@ -1562,4 +1114,3 @@ subroutine check_past_s(det, list, N, ok, Nint)
|
|||
end if
|
||||
end do
|
||||
end subroutine
|
||||
|
||||
|
|
|
|||
70
plugins/Full_CI_ZMQ/selection_buffer.irp.f
Normal file
70
plugins/Full_CI_ZMQ/selection_buffer.irp.f
Normal file
|
|
@ -0,0 +1,70 @@
|
|||
|
||||
subroutine create_selection_buffer(N, siz, res)
|
||||
use selection_types
|
||||
implicit none
|
||||
|
||||
integer, intent(in) :: N, siz
|
||||
type(selection_buffer), intent(out) :: res
|
||||
|
||||
allocate(res%det(N_int, 2, siz), res%val(siz))
|
||||
|
||||
res%val = 0d0
|
||||
res%det = 0_8
|
||||
res%N = N
|
||||
res%mini = 0d0
|
||||
res%cur = 0
|
||||
end subroutine
|
||||
|
||||
|
||||
subroutine add_to_selection_buffer(b, det, val)
|
||||
use selection_types
|
||||
implicit none
|
||||
|
||||
type(selection_buffer), intent(inout) :: b
|
||||
integer(bit_kind), intent(in) :: det(N_int, 2)
|
||||
double precision, intent(in) :: val
|
||||
integer :: i
|
||||
|
||||
if(dabs(val) >= b%mini) then
|
||||
b%cur += 1
|
||||
b%det(:,:,b%cur) = det(:,:)
|
||||
b%val(b%cur) = val
|
||||
if(b%cur == size(b%val)) then
|
||||
call sort_selection_buffer(b)
|
||||
end if
|
||||
end if
|
||||
end subroutine
|
||||
|
||||
|
||||
subroutine sort_selection_buffer(b)
|
||||
use selection_types
|
||||
implicit none
|
||||
|
||||
type(selection_buffer), intent(inout) :: b
|
||||
double precision, allocatable :: vals(:), absval(:)
|
||||
integer, allocatable :: iorder(:)
|
||||
integer(bit_kind), allocatable :: detmp(:,:,:)
|
||||
integer :: i, nmwen
|
||||
logical, external :: detEq
|
||||
nmwen = min(b%N, b%cur)
|
||||
|
||||
|
||||
allocate(iorder(b%cur), detmp(N_int, 2, nmwen), absval(b%cur), vals(nmwen))
|
||||
absval = -dabs(b%val(:b%cur))
|
||||
do i=1,b%cur
|
||||
iorder(i) = i
|
||||
end do
|
||||
call dsort(absval, iorder, b%cur)
|
||||
|
||||
do i=1, nmwen
|
||||
detmp(:,:,i) = b%det(:,:,iorder(i))
|
||||
vals(i) = b%val(iorder(i))
|
||||
end do
|
||||
b%det(:,:,:nmwen) = detmp(:,:,:)
|
||||
b%det(:,:,nmwen+1:) = 0_bit_kind
|
||||
b%val(:nmwen) = vals(:)
|
||||
b%val(nmwen+1:) = 0d0
|
||||
b%mini = max(b%mini,dabs(b%val(b%N)))
|
||||
b%cur = nmwen
|
||||
end subroutine
|
||||
|
||||
|
|
@ -9,7 +9,6 @@ program selection_slave
|
|||
call provide_everything
|
||||
call switch_qp_run_to_master
|
||||
call run_wf
|
||||
|
||||
end
|
||||
|
||||
subroutine provide_everything
|
||||
|
|
@ -80,6 +79,6 @@ subroutine selection_dressing_slave_tcp(i,energy)
|
|||
double precision, intent(in) :: energy(N_states_diag)
|
||||
integer, intent(in) :: i
|
||||
|
||||
call selection_slaved(0,i,energy)
|
||||
call run_selection_slave(0,i,energy)
|
||||
end
|
||||
|
||||
|
|
|
|||
|
|
@ -723,3 +723,111 @@ integer function detCmp(a,b,Nint)
|
|||
end function
|
||||
|
||||
|
||||
subroutine apply_excitation(det, exc, res, ok, Nint)
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
||||
integer, intent(in) :: Nint
|
||||
integer, intent(in) :: exc(0:2,2,2)
|
||||
integer(bit_kind),intent(in) :: det(Nint, 2)
|
||||
integer(bit_kind),intent(out) :: res(Nint, 2)
|
||||
logical, intent(out) :: ok
|
||||
integer :: h1,p1,h2,p2,s1,s2,degree
|
||||
integer :: ii, pos
|
||||
|
||||
|
||||
ok = .false.
|
||||
degree = exc(0,1,1) + exc(0,1,2)
|
||||
|
||||
if(.not. (degree > 0 .and. degree <= 2)) then
|
||||
print *, degree
|
||||
print *, "apply ex"
|
||||
STOP
|
||||
endif
|
||||
|
||||
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
|
||||
res = det
|
||||
|
||||
ii = (h1-1)/bit_kind_size + 1
|
||||
pos = mod(h1-1, 64)!iand(h1-1,bit_kind_size-1) ! mod 64
|
||||
if(iand(det(ii, s1), ishft(1_bit_kind, pos)) == 0_8) return
|
||||
res(ii, s1) = ibclr(res(ii, s1), pos)
|
||||
|
||||
ii = (p1-1)/bit_kind_size + 1
|
||||
pos = mod(p1-1, 64)!iand(p1-1,bit_kind_size-1)
|
||||
if(iand(det(ii, s1), ishft(1_bit_kind, pos)) /= 0_8) return
|
||||
res(ii, s1) = ibset(res(ii, s1), pos)
|
||||
|
||||
if(degree == 2) then
|
||||
ii = (h2-1)/bit_kind_size + 1
|
||||
pos = mod(h2-1, 64)!iand(h2-1,bit_kind_size-1)
|
||||
if(iand(det(ii, s2), ishft(1_bit_kind, pos)) == 0_8) return
|
||||
res(ii, s2) = ibclr(res(ii, s2), pos)
|
||||
|
||||
ii = (p2-1)/bit_kind_size + 1
|
||||
pos = mod(p2-1, 64)!iand(p2-1,bit_kind_size-1)
|
||||
if(iand(det(ii, s2), ishft(1_bit_kind, pos)) /= 0_8) return
|
||||
res(ii, s2) = ibset(res(ii, s2), pos)
|
||||
endif
|
||||
|
||||
ok = .true.
|
||||
end subroutine
|
||||
|
||||
|
||||
subroutine apply_particle(det, s1, p1, s2, p2, res, ok, Nint)
|
||||
use bitmasks
|
||||
implicit none
|
||||
integer, intent(in) :: Nint
|
||||
integer, intent(in) :: s1, p1, s2, p2
|
||||
integer(bit_kind),intent(in) :: det(Nint, 2)
|
||||
integer(bit_kind),intent(out) :: res(Nint, 2)
|
||||
logical, intent(out) :: ok
|
||||
integer :: ii, pos
|
||||
|
||||
ok = .false.
|
||||
res = det
|
||||
|
||||
if(p1 /= 0) then
|
||||
ii = (p1-1)/bit_kind_size + 1
|
||||
pos = mod(p1-1, 64)!iand(p1-1,bit_kind_size-1)
|
||||
if(iand(det(ii, s1), ishft(1_bit_kind, pos)) /= 0_8) return
|
||||
res(ii, s1) = ibset(res(ii, s1), pos)
|
||||
end if
|
||||
|
||||
ii = (p2-1)/bit_kind_size + 1
|
||||
pos = mod(p2-1, 64)!iand(p2-1,bit_kind_size-1)
|
||||
if(iand(det(ii, s2), ishft(1_bit_kind, pos)) /= 0_8) return
|
||||
res(ii, s2) = ibset(res(ii, s2), pos)
|
||||
|
||||
ok = .true.
|
||||
end subroutine
|
||||
|
||||
|
||||
subroutine apply_hole(det, s1, h1, s2, h2, res, ok, Nint)
|
||||
use bitmasks
|
||||
implicit none
|
||||
integer, intent(in) :: Nint
|
||||
integer, intent(in) :: s1, h1, s2, h2
|
||||
integer(bit_kind),intent(in) :: det(Nint, 2)
|
||||
integer(bit_kind),intent(out) :: res(Nint, 2)
|
||||
logical, intent(out) :: ok
|
||||
integer :: ii, pos
|
||||
|
||||
ok = .false.
|
||||
res = det
|
||||
|
||||
if(h1 /= 0) then
|
||||
ii = (h1-1)/bit_kind_size + 1
|
||||
pos = mod(h1-1, 64)!iand(h1-1,bit_kind_size-1)
|
||||
if(iand(det(ii, s1), ishft(1_bit_kind, pos)) == 0_8) return
|
||||
res(ii, s1) = ibclr(res(ii, s1), pos)
|
||||
end if
|
||||
|
||||
ii = (h2-1)/bit_kind_size + 1
|
||||
pos = mod(h2-1, 64)!iand(h2-1,bit_kind_size-1)
|
||||
if(iand(det(ii, s2), ishft(1_bit_kind, pos)) == 0_8) return
|
||||
res(ii, s2) = ibclr(res(ii, s2), pos)
|
||||
|
||||
ok = .true.
|
||||
end subroutine
|
||||
|
||||
|
|
|
|||
|
|
@ -1781,53 +1781,100 @@ subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,Nint)
|
|||
end
|
||||
|
||||
|
||||
subroutine apply_excitation(det, exc, res, ok, Nint)
|
||||
subroutine get_double_excitation_phase(det1,det2,exc,phase,Nint)
|
||||
use bitmasks
|
||||
implicit none
|
||||
|
||||
integer, intent(in) :: Nint
|
||||
integer, intent(in) :: exc(0:2,2,2)
|
||||
integer(bit_kind),intent(in) :: det(Nint, 2)
|
||||
integer(bit_kind),intent(out) :: res(Nint, 2)
|
||||
logical, intent(out) :: ok
|
||||
integer :: h1,p1,h2,p2,s1,s2,degree
|
||||
integer :: ii, pos
|
||||
|
||||
|
||||
ok = .false.
|
||||
degree = exc(0,1,1) + exc(0,1,2)
|
||||
|
||||
if(.not. (degree > 0 .and. degree <= 2)) then
|
||||
print *, degree
|
||||
print *, "apply ex"
|
||||
STOP
|
||||
endif
|
||||
|
||||
call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2)
|
||||
res = det
|
||||
|
||||
ii = (h1-1)/bit_kind_size + 1
|
||||
pos = mod(h1-1, 64)!iand(h1-1,bit_kind_size-1) ! mod 64
|
||||
if(iand(det(ii, s1), ishft(1_bit_kind, pos)) == 0_8) return
|
||||
res(ii, s1) = ibclr(res(ii, s1), pos)
|
||||
|
||||
ii = (p1-1)/bit_kind_size + 1
|
||||
pos = mod(p1-1, 64)!iand(p1-1,bit_kind_size-1)
|
||||
if(iand(det(ii, s1), ishft(1_bit_kind, pos)) /= 0_8) return
|
||||
res(ii, s1) = ibset(res(ii, s1), pos)
|
||||
|
||||
if(degree == 2) then
|
||||
ii = (h2-1)/bit_kind_size + 1
|
||||
pos = mod(h2-1, 64)!iand(h2-1,bit_kind_size-1)
|
||||
if(iand(det(ii, s2), ishft(1_bit_kind, pos)) == 0_8) return
|
||||
res(ii, s2) = ibclr(res(ii, s2), pos)
|
||||
|
||||
ii = (p2-1)/bit_kind_size + 1
|
||||
pos = mod(p2-1, 64)!iand(p2-1,bit_kind_size-1)
|
||||
if(iand(det(ii, s2), ishft(1_bit_kind, pos)) /= 0_8) return
|
||||
res(ii, s2) = ibset(res(ii, s2), pos)
|
||||
endif
|
||||
integer, intent(in) :: Nint
|
||||
integer(bit_kind), intent(in) :: det1(Nint,2)
|
||||
integer(bit_kind), intent(in) :: det2(Nint,2)
|
||||
integer, intent(in) :: exc(0:2,2,2)
|
||||
double precision, intent(out) :: phase
|
||||
integer :: tz
|
||||
integer :: l, ispin, idx_hole, idx_particle, ishift
|
||||
integer :: nperm
|
||||
integer :: i,j,k,m,n
|
||||
integer :: high, low
|
||||
integer :: a,b,c,d
|
||||
integer(bit_kind) :: hole, particle, tmp
|
||||
double precision, parameter :: phase_dble(0:1) = (/ 1.d0, -1.d0 /)
|
||||
|
||||
ASSERT (Nint > 0)
|
||||
nperm = 0
|
||||
do ispin = 1,2
|
||||
select case (exc(0,1,ispin))
|
||||
case(0)
|
||||
cycle
|
||||
|
||||
case(1)
|
||||
low = min(exc(1,1,ispin), exc(1,2,ispin))
|
||||
high = max(exc(1,1,ispin), exc(1,2,ispin))
|
||||
|
||||
ASSERT (low > 0)
|
||||
j = ishft(low-1,-bit_kind_shift)+1 ! Find integer in array(Nint)
|
||||
n = iand(low-1,bit_kind_size-1)+1 ! mod(low,bit_kind_size)
|
||||
ASSERT (high > 0)
|
||||
k = ishft(high-1,-bit_kind_shift)+1
|
||||
m = iand(high-1,bit_kind_size-1)+1
|
||||
|
||||
if (j==k) then
|
||||
nperm = nperm + popcnt(iand(det1(j,ispin), &
|
||||
iand( ibset(0_bit_kind,m-1)-1_bit_kind, &
|
||||
ibclr(-1_bit_kind,n)+1_bit_kind ) ))
|
||||
else
|
||||
nperm = nperm + popcnt(iand(det1(k,ispin), &
|
||||
ibset(0_bit_kind,m-1)-1_bit_kind))
|
||||
if (n < bit_kind_size) then
|
||||
nperm = nperm + popcnt(iand(det1(j,ispin), ibclr(-1_bit_kind,n) +1_bit_kind))
|
||||
endif
|
||||
do i=j+1,k-1
|
||||
nperm = nperm + popcnt(det1(i,ispin))
|
||||
end do
|
||||
endif
|
||||
|
||||
case (2)
|
||||
|
||||
do i=1,2
|
||||
low = min(exc(i,1,ispin), exc(i,2,ispin))
|
||||
high = max(exc(i,1,ispin), exc(i,2,ispin))
|
||||
|
||||
ASSERT (low > 0)
|
||||
j = ishft(low-1,-bit_kind_shift)+1 ! Find integer in array(Nint)
|
||||
n = iand(low-1,bit_kind_size-1)+1 ! mod(low,bit_kind_size)
|
||||
ASSERT (high > 0)
|
||||
k = ishft(high-1,-bit_kind_shift)+1
|
||||
m = iand(high-1,bit_kind_size-1)+1
|
||||
|
||||
if (j==k) then
|
||||
nperm = nperm + popcnt(iand(det1(j,ispin), &
|
||||
iand( ibset(0_bit_kind,m-1)-1_bit_kind, &
|
||||
ibclr(-1_bit_kind,n)+1_bit_kind ) ))
|
||||
else
|
||||
nperm = nperm + popcnt(iand(det1(k,ispin), &
|
||||
ibset(0_bit_kind,m-1)-1_bit_kind))
|
||||
if (n < bit_kind_size) then
|
||||
nperm = nperm + popcnt(iand(det1(j,ispin), ibclr(-1_bit_kind,n) +1_bit_kind))
|
||||
endif
|
||||
do l=j+1,k-1
|
||||
nperm = nperm + popcnt(det1(l,ispin))
|
||||
end do
|
||||
endif
|
||||
|
||||
enddo
|
||||
|
||||
a = min(exc(1,1,ispin), exc(1,2,ispin))
|
||||
b = max(exc(1,1,ispin), exc(1,2,ispin))
|
||||
c = min(exc(2,1,ispin), exc(2,2,ispin))
|
||||
d = max(exc(2,1,ispin), exc(2,2,ispin))
|
||||
if (c>a .and. c<b .and. d>b) then
|
||||
nperm = nperm + 1
|
||||
endif
|
||||
exit
|
||||
end select
|
||||
|
||||
enddo
|
||||
phase = phase_dble(iand(nperm,1))
|
||||
end
|
||||
|
||||
|
||||
ok = .true.
|
||||
end subroutine
|
||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user