mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-05 05:33:56 +01:00
633 lines
19 KiB
Fortran
633 lines
19 KiB
Fortran
BEGIN_PROVIDER [ integer, fragment_first ]
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implicit none
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fragment_first = first_det_of_teeth(1)
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END_PROVIDER
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subroutine ZMQ_dress(E, dress, delta, delta_s2, relative_error)
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use f77_zmq
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implicit none
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character(len=64000) :: task
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integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_socket_pull
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integer, external :: omp_get_thread_num
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double precision, intent(in) :: E(N_states), relative_error
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double precision, intent(out) :: dress(N_states)
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double precision, intent(out) :: delta(N_states, N_det)
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double precision, intent(out) :: delta_s2(N_states, N_det)
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integer :: i, j, k, Ncp
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double precision, external :: omp_get_wtime
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double precision :: time
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integer, external :: add_task_to_taskserver
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double precision :: state_average_weight_save(N_states)
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state_average_weight_save(:) = state_average_weight(:)
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do dress_stoch_istate=1,N_states
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SOFT_TOUCH dress_stoch_istate
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state_average_weight(:) = 0.d0
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state_average_weight(dress_stoch_istate) = 1.d0
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TOUCH state_average_weight
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provide nproc fragment_first fragment_count mo_bielec_integrals_in_map mo_mono_elec_integral dress_weight psi_selectors
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print *, '========== ================= ================= ================='
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print *, ' Samples Energy Stat. Error Seconds '
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print *, '========== ================= ================= ================='
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call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull, 'dress')
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integer, external :: zmq_put_psi
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integer, external :: zmq_put_N_det_generators
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integer, external :: zmq_put_N_det_selectors
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integer, external :: zmq_put_dvector
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integer, external :: zmq_set_running
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if (zmq_put_psi(zmq_to_qp_run_socket,1) == -1) then
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stop 'Unable to put psi on ZMQ server'
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endif
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if (zmq_put_N_det_generators(zmq_to_qp_run_socket, 1) == -1) then
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stop 'Unable to put N_det_generators on ZMQ server'
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endif
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if (zmq_put_N_det_selectors(zmq_to_qp_run_socket, 1) == -1) then
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stop 'Unable to put N_det_selectors on ZMQ server'
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endif
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if (zmq_put_dvector(zmq_to_qp_run_socket,1,'energy',dress_e0_denominator,size(dress_e0_denominator)) == -1) then
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stop 'Unable to put energy on ZMQ server'
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endif
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integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
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integer :: ipos
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ipos=1
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do i=1,N_dress_jobs
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if(dress_jobs(i) > fragment_first) then
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write(task(ipos:ipos+20),'(I9,1X,I9,''|'')') 0, dress_jobs(i)
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ipos += 20
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if (ipos > 63980) then
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if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then
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stop 'Unable to add task to task server'
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endif
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ipos=1
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endif
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else
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do j=1,fragment_count
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write(task(ipos:ipos+20),'(I9,1X,I9,''|'')') j, dress_jobs(i)
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ipos += 20
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if (ipos > 63980) then
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if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then
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stop 'Unable to add task to task server'
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endif
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ipos=1
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endif
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end do
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end if
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end do
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if (ipos > 1) then
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if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then
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stop 'Unable to add task to task server'
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endif
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endif
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if (zmq_set_running(zmq_to_qp_run_socket) == -1) then
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print *, irp_here, ': Failed in zmq_set_running'
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endif
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!$OMP PARALLEL DEFAULT(shared) NUM_THREADS(nproc+1) &
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!$OMP PRIVATE(i)
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i = omp_get_thread_num()
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if (i==0) then
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call dress_collector(zmq_socket_pull,E, relative_error, delta, delta_s2, dress,&
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dress_stoch_istate)
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else
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call dress_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, zmq_socket_pull, 'dress')
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print *, '========== ================= ================= ================='
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enddo
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FREE dress_stoch_istate
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state_average_weight(:) = state_average_weight_save(:)
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TOUCH state_average_weight
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end subroutine
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subroutine dress_slave_inproc(i)
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implicit none
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integer, intent(in) :: i
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call run_dress_slave(1,i,dress_e0_denominator)
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end
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subroutine dress_collector(zmq_socket_pull, E, relative_error, delta, delta_s2, dress, istate)
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use f77_zmq
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use bitmasks
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implicit none
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integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
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integer, intent(in) :: istate
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double precision, intent(in) :: relative_error, E(N_states)
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double precision, intent(out) :: dress(N_states)
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double precision, allocatable :: cp(:,:,:,:)
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double precision, intent(out) :: delta(N_states, N_det)
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double precision, intent(out) :: delta_s2(N_states, N_det)
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double precision, allocatable :: delta_loc(:,:,:), delta_det(:,:,:,:)
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double precision, allocatable :: dress_detail(:,:)
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double precision :: dress_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 :: more
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integer :: i, j, k, i_state, N
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integer :: task_id, ind
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double precision, save :: time0 = -1.d0
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double precision :: time, timeLast, old_tooth
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double precision, external :: omp_get_wtime
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integer :: cur_cp, old_cur_cp
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integer, allocatable :: parts_to_get(:)
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logical, allocatable :: actually_computed(:)
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integer :: total_computed
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delta = 0d0
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delta_s2 = 0d0
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allocate(delta_det(N_states, N_det, 0:comb_teeth+1, 2))
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allocate(cp(N_states, N_det, N_cp, 2), dress_detail(N_states, N_det))
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allocate(delta_loc(N_states, N_det, 2))
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dress_detail = 0d0
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delta_det = 0d0
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cp = 0d0
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total_computed = 0
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character*(512) :: task
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allocate(actually_computed(N_det_generators), parts_to_get(N_det_generators))
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dress_mwen =0.d0
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parts_to_get(:) = 1
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if(fragment_first > 0) then
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do i=1,fragment_first
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parts_to_get(i) = fragment_count
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enddo
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endif
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actually_computed = .false.
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zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
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more = 1
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if (time0 < 0.d0) then
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call wall_time(time0)
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endif
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timeLast = time0
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cur_cp = 0
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old_cur_cp = 0
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logical :: loop
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loop = .true.
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pullLoop : do while (loop)
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call pull_dress_results(zmq_socket_pull, ind, delta_loc, task_id)
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dress_mwen(:) = 0d0
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!!!!! A VERIFIER !!!!!
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do i_state=1,N_states
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do i=1, N_det
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dress_mwen(i_state) += delta_loc(i_state, i, 1) * psi_coef(i, i_state)
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end do
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end do
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dress_detail(:, ind) += dress_mwen(:)
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do j=1,N_cp !! optimizable
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if(cps(ind, j) > 0d0) then
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if(tooth_of_det(ind) < cp_first_tooth(j)) stop "coef on supposedely deterministic det"
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double precision :: fac
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integer :: toothMwen
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logical :: fracted
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fac = cps(ind, j) / cps_N(j) * dress_weight_inv(ind) * comb_step
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cp(1:N_states,1:N_det,j,1) += delta_loc(1:N_states,1:N_det,1) * fac
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cp(1:N_states,1:N_det,j,2) += delta_loc(1:N_states,1:N_det,2) * fac
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end if
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end do
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toothMwen = tooth_of_det(ind)
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fracted = (toothMwen /= 0)
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if(fracted) fracted = (ind == first_det_of_teeth(toothMwen))
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if(fracted) then
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delta_det(1:N_states,1:N_det,toothMwen-1, 1) = delta_det(1:N_states,1:N_det,toothMwen-1, 1) + delta_loc(1:N_states,1:N_det,1) * (1d0-fractage(toothMwen))
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delta_det(1:N_states,1:N_det,toothMwen-1, 2) = delta_det(1:N_states,1:N_det,toothMwen-1, 2) + delta_loc(1:N_states,1:N_det,2) * (1d0-fractage(toothMwen))
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delta_det(1:N_states,1:N_det,toothMwen , 1) = delta_det(1:N_states,1:N_det,toothMwen , 1) + delta_loc(1:N_states,1:N_det,1) * (fractage(toothMwen))
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delta_det(1:N_states,1:N_det,toothMwen , 2) = delta_det(1:N_states,1:N_det,toothMwen , 2) + delta_loc(1:N_states,1:N_det,2) * (fractage(toothMwen))
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else
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delta_det(1:N_states,1:N_det,toothMwen , 1) = delta_det(1:N_states,1:N_det,toothMwen , 1) + delta_loc(1:N_states,1:N_det,1)
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delta_det(1:N_states,1:N_det,toothMwen , 2) = delta_det(1:N_states,1:N_det,toothMwen , 2) + delta_loc(1:N_states,1:N_det,2)
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end if
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parts_to_get(ind) -= 1
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if(parts_to_get(ind) == 0) then
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actually_computed(ind) = .true.
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total_computed += 1
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end if
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integer, external :: zmq_delete_tasks
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if (zmq_delete_tasks(zmq_to_qp_run_socket,zmq_socket_pull,task_id,1,more) == -1) then
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stop 'Unable to delete tasks'
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endif
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if(more == 0) loop = .false.
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time = omp_get_wtime()
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if((time - timeLast > 2d0) .or. (.not. loop)) then
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timeLast = time
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cur_cp = N_cp
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do i=1,N_det_generators
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if(.not. actually_computed(dress_jobs(i))) then
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if(i /= 1) then
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cur_cp = done_cp_at(i-1)
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else
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cur_cp = 0
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end if
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exit
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end if
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end do
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if(cur_cp == 0) cycle pullLoop
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double precision :: su, su2, eqt, avg, E0, val
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integer, external :: zmq_abort
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su = 0d0
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su2 = 0d0
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do i=1, int(cps_N(cur_cp))
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call get_comb_val(comb(i), dress_detail, cur_cp, val, istate)
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su += val
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su2 += val*val
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end do
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avg = su / cps_N(cur_cp)
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eqt = dsqrt( ((su2 / cps_N(cur_cp)) - avg*avg) / cps_N(cur_cp) )
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E0 = sum(dress_detail(istate, :first_det_of_teeth(cp_first_tooth(cur_cp))-1))
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if(cp_first_tooth(cur_cp) <= comb_teeth) then
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E0 = E0 + dress_detail(istate, first_det_of_teeth(cp_first_tooth(cur_cp))) * (1d0-fractage(cp_first_tooth(cur_cp)))
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end if
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call wall_time(time)
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if ((dabs(eqt) < relative_error .and. cps_N(cur_cp) >= 30) .or. total_computed == N_det_generators) then
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! Termination
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print '(2X, F16.7, 2X, G16.3, 2X, F16.4, A20)', avg+E(istate)+E0, eqt, time-time0, ''
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if (zmq_abort(zmq_to_qp_run_socket) == -1) then
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call sleep(1)
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if (zmq_abort(zmq_to_qp_run_socket) == -1) then
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print *, irp_here, ': Error in sending abort signal (2)'
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endif
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endif
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else
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if (cur_cp > old_cur_cp) then
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old_cur_cp = cur_cp
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print '(2X, F16.7, 2X, G16.3, 2X, F16.4, A20)', avg+E(istate)+E0, eqt, time-time0, ''
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endif
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endif
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end if
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end do pullLoop
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if(total_computed == N_det_generators) then
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delta (1:N_states,1:N_det) = 0d0
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delta_s2(1:N_states,1:N_det) = 0d0
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do i=comb_teeth+1,0,-1
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delta (1:N_states,1:N_det) = delta (1:N_states,1:N_det) + delta_det(1:N_states,1:N_det,i,1)
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delta_s2(1:N_states,1:N_det) = delta_s2(1:N_states,1:N_det) + delta_det(1:N_states,1:N_det,i,2)
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end do
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else
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delta (1:N_states,1:N_det) = cp(1:N_states,1:N_det,cur_cp,1)
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delta_s2(1:N_states,1:N_det) = cp(1:N_states,1:N_det,cur_cp,2)
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do i=cp_first_tooth(cur_cp)-1,0,-1
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delta (1:N_states,1:N_det) = delta (1:N_states,1:N_det) + delta_det(1:N_states,1:N_det,i,1)
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delta_s2(1:N_states,1:N_det) = delta_s2(1:N_states,1:N_det) + delta_det(1:N_states,1:N_det,i,2)
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end do
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end if
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dress(istate) = E(istate)+E0
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call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
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end subroutine
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integer function dress_find(v, w, sze, imin, imax)
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implicit none
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integer, intent(in) :: sze, imin, imax
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double precision, intent(in) :: v, w(sze)
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integer :: i,l,h
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integer, parameter :: block=64
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l = imin
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h = imax-1
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do while(h-l >= block)
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i = ishft(h+l,-1)
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if(w(i+1) > v) then
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h = i-1
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else
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l = i+1
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end if
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end do
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!DIR$ LOOP COUNT (64)
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do dress_find=l,h
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if(w(dress_find) >= v) then
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exit
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end if
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end do
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end function
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BEGIN_PROVIDER [ integer, gen_per_cp ]
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&BEGIN_PROVIDER [ integer, comb_teeth ]
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&BEGIN_PROVIDER [ integer, N_cps_max ]
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implicit none
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BEGIN_DOC
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! N_cps_max : max number of checkpoints
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!
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! gen_per_cp : number of generators per checkpoint
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END_DOC
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comb_teeth = 64
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N_cps_max = 64
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gen_per_cp = (N_det_generators / N_cps_max) + 1
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END_PROVIDER
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BEGIN_PROVIDER [ integer, N_cp ]
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&BEGIN_PROVIDER [ double precision, cps_N, (N_cps_max) ]
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&BEGIN_PROVIDER [ integer, cp_first_tooth, (N_cps_max) ]
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&BEGIN_PROVIDER [ integer, done_cp_at, (N_det_generators) ]
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&BEGIN_PROVIDER [ double precision, cps, (N_det_generators, N_cps_max) ]
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&BEGIN_PROVIDER [ integer, N_dress_jobs ]
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&BEGIN_PROVIDER [ integer, dress_jobs, (N_det_generators) ]
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&BEGIN_PROVIDER [ double precision, comb, (N_det_generators) ]
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implicit none
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logical, allocatable :: computed(:)
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integer :: i, j, last_full, dets(comb_teeth)
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integer :: k, l, cur_cp, under_det(comb_teeth+1)
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integer, allocatable :: iorder(:), first_cp(:)
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allocate(iorder(N_det_generators), first_cp(N_cps_max+1))
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allocate(computed(N_det_generators))
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first_cp = 1
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cps = 0d0
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cur_cp = 1
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done_cp_at = 0
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computed = .false.
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N_dress_jobs = first_det_of_comb - 1
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do i=1, N_dress_jobs
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dress_jobs(i) = i
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computed(i) = .true.
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end do
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l=first_det_of_comb
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call RANDOM_NUMBER(comb)
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do i=1,N_det_generators
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comb(i) = comb(i) * comb_step
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!DIR$ FORCEINLINE
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call add_comb(comb(i), computed, cps(1, cur_cp), N_dress_jobs, dress_jobs)
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if(N_dress_jobs / gen_per_cp > (cur_cp-1) .or. N_dress_jobs == N_det_generators) then
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first_cp(cur_cp+1) = N_dress_jobs
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done_cp_at(N_dress_jobs) = cur_cp
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cps_N(cur_cp) = dfloat(i)
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if(N_dress_jobs /= N_det_generators) then
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cps(:, cur_cp+1) = cps(:, cur_cp)
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cur_cp += 1
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end if
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if (N_dress_jobs == N_det_generators) exit
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end if
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do while (computed(l))
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l=l+1
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enddo
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k=N_dress_jobs+1
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dress_jobs(k) = l
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computed(l) = .True.
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N_dress_jobs = k
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enddo
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N_cp = cur_cp
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if(N_dress_jobs /= N_det_generators .or. N_cp > N_cps_max) then
|
|
print *, N_dress_jobs, N_det_generators, N_cp, N_cps_max
|
|
stop "error in jobs creation"
|
|
end if
|
|
|
|
cur_cp = 0
|
|
do i=1,N_dress_jobs
|
|
if(done_cp_at(i) /= 0) cur_cp = done_cp_at(i)
|
|
done_cp_at(i) = cur_cp
|
|
end do
|
|
|
|
|
|
under_det = 0
|
|
cp_first_tooth = 0
|
|
do i=1,N_dress_jobs
|
|
do j=comb_teeth+1,1,-1
|
|
if(dress_jobs(i) <= first_det_of_teeth(j)) then
|
|
under_det(j) = under_det(j) + 1
|
|
if(under_det(j) == first_det_of_teeth(j))then
|
|
do l=done_cp_at(i)+1, N_cp
|
|
cps(:first_det_of_teeth(j)-1, l) = 0d0
|
|
cp_first_tooth(l) = j
|
|
end do
|
|
cps(first_det_of_teeth(j), done_cp_at(i)+1) = &
|
|
cps(first_det_of_teeth(j), done_cp_at(i)+1) * fractage(j)
|
|
end if
|
|
else
|
|
exit
|
|
end if
|
|
end do
|
|
end do
|
|
cps(:, N_cp) = 0d0
|
|
cp_first_tooth(N_cp) = comb_teeth+1
|
|
|
|
iorder = -1
|
|
do i=1,N_cp-1
|
|
call isort(dress_jobs(first_cp(i)+1:first_cp(i+1)),iorder,first_cp(i+1)-first_cp(i))
|
|
end do
|
|
END_PROVIDER
|
|
|
|
|
|
subroutine get_comb_val(stato, detail, cur_cp, val, istate)
|
|
implicit none
|
|
integer, intent(in) :: cur_cp, istate
|
|
integer :: first
|
|
double precision, intent(in) :: stato, detail(N_states, N_det_generators)
|
|
double precision, intent(out) :: val
|
|
double precision :: curs
|
|
integer :: j, k
|
|
integer, external :: dress_find
|
|
|
|
curs = 1d0 - stato
|
|
val = 0d0
|
|
first = cp_first_tooth(cur_cp)
|
|
|
|
do j = comb_teeth, first, -1
|
|
!DIR$ FORCEINLINE
|
|
k = dress_find(curs, dress_cweight,size(dress_cweight), first_det_of_teeth(j), first_det_of_teeth(j+1))
|
|
if(k == first_det_of_teeth(first)) then
|
|
val += detail(istate, k) * dress_weight_inv(k) * comb_step * fractage(first)
|
|
else
|
|
val += detail(istate, k) * dress_weight_inv(k) * comb_step
|
|
end if
|
|
|
|
curs -= comb_step
|
|
end do
|
|
end subroutine
|
|
|
|
|
|
subroutine get_comb(stato, dets)
|
|
implicit none
|
|
double precision, intent(in) :: stato
|
|
integer, intent(out) :: dets(comb_teeth)
|
|
double precision :: curs
|
|
integer :: j
|
|
integer, external :: dress_find
|
|
|
|
curs = 1d0 - stato
|
|
do j = comb_teeth, 1, -1
|
|
!DIR$ FORCEINLINE
|
|
dets(j) = dress_find(curs, dress_cweight,size(dress_cweight), first_det_of_teeth(j), first_det_of_teeth(j+1))
|
|
curs -= comb_step
|
|
end do
|
|
end subroutine
|
|
|
|
|
|
subroutine add_comb(com, computed, cp, N, tbc)
|
|
implicit none
|
|
double precision, intent(in) :: com
|
|
integer, intent(inout) :: N
|
|
double precision, intent(inout) :: cp(N_det)
|
|
logical, intent(inout) :: computed(N_det_generators)
|
|
integer, intent(inout) :: tbc(N_det_generators)
|
|
integer :: i, k, l, dets(comb_teeth)
|
|
|
|
!DIR$ FORCEINLINE
|
|
call get_comb(com, dets)
|
|
|
|
k=N+1
|
|
do i = 1, comb_teeth
|
|
l = dets(i)
|
|
cp(l) += 1d0
|
|
if(.not.(computed(l))) then
|
|
tbc(k) = l
|
|
k = k+1
|
|
computed(l) = .true.
|
|
end if
|
|
end do
|
|
N = k-1
|
|
end subroutine
|
|
|
|
|
|
BEGIN_PROVIDER [ integer, dress_stoch_istate ]
|
|
implicit none
|
|
dress_stoch_istate = 1
|
|
END_PROVIDER
|
|
|
|
|
|
BEGIN_PROVIDER [ double precision, dress_weight, (N_det_generators) ]
|
|
&BEGIN_PROVIDER [ double precision, dress_weight_inv, (N_det_generators) ]
|
|
&BEGIN_PROVIDER [ double precision, dress_cweight, (N_det_generators) ]
|
|
&BEGIN_PROVIDER [ double precision, dress_cweight_cache, (N_det_generators) ]
|
|
&BEGIN_PROVIDER [ double precision, fractage, (comb_teeth) ]
|
|
&BEGIN_PROVIDER [ double precision, comb_step ]
|
|
&BEGIN_PROVIDER [ integer, first_det_of_teeth, (comb_teeth+1) ]
|
|
&BEGIN_PROVIDER [ integer, first_det_of_comb ]
|
|
&BEGIN_PROVIDER [ integer, tooth_of_det, (N_det_generators) ]
|
|
implicit none
|
|
integer :: i
|
|
double precision :: norm_left, stato
|
|
integer, external :: dress_find
|
|
|
|
dress_weight(1) = psi_coef_generators(1,dress_stoch_istate)**2
|
|
dress_cweight(1) = psi_coef_generators(1,dress_stoch_istate)**2
|
|
|
|
do i=1,N_det_generators
|
|
dress_weight(i) = psi_coef_generators(i,dress_stoch_istate)**2
|
|
enddo
|
|
|
|
! Important to loop backwards for numerical precision
|
|
dress_cweight(N_det_generators) = dress_weight(N_det_generators)
|
|
do i=N_det_generators-1,1,-1
|
|
dress_cweight(i) = dress_weight(i) + dress_cweight(i+1)
|
|
end do
|
|
|
|
do i=1,N_det_generators
|
|
dress_weight(i) = dress_weight(i) / dress_cweight(1)
|
|
dress_cweight(i) = dress_cweight(i) / dress_cweight(1)
|
|
enddo
|
|
|
|
do i=1,N_det_generators-1
|
|
dress_cweight(i) = 1.d0 - dress_cweight(i+1)
|
|
end do
|
|
dress_cweight(N_det_generators) = 1.d0
|
|
|
|
norm_left = 1d0
|
|
|
|
comb_step = 1d0/dfloat(comb_teeth)
|
|
first_det_of_comb = 1
|
|
do i=1,min(100,N_det_generators)
|
|
if(dress_weight(i)/norm_left < comb_step) then
|
|
first_det_of_comb = i
|
|
exit
|
|
end if
|
|
norm_left -= dress_weight(i)
|
|
end do
|
|
first_det_of_comb = max(2,first_det_of_comb)
|
|
call write_int(6, first_det_of_comb-1, 'Size of deterministic set')
|
|
|
|
|
|
comb_step = (1d0 - dress_cweight(first_det_of_comb-1)) * comb_step
|
|
|
|
stato = 1d0 - comb_step
|
|
iloc = N_det_generators
|
|
do i=comb_teeth, 1, -1
|
|
integer :: iloc
|
|
iloc = dress_find(stato, dress_cweight, N_det_generators, 1, iloc)
|
|
first_det_of_teeth(i) = iloc
|
|
fractage(i) = (dress_cweight(iloc) - stato) / dress_weight(iloc)
|
|
stato -= comb_step
|
|
end do
|
|
first_det_of_teeth(comb_teeth+1) = N_det_generators + 1
|
|
first_det_of_teeth(1) = first_det_of_comb
|
|
|
|
|
|
if(first_det_of_teeth(1) /= first_det_of_comb) then
|
|
print *, 'Error in ', irp_here
|
|
stop "comb provider"
|
|
endif
|
|
|
|
do i=1,N_det_generators
|
|
dress_weight_inv(i) = 1.d0/dress_weight(i)
|
|
enddo
|
|
|
|
tooth_of_det(:first_det_of_teeth(1)-1) = 0
|
|
do i=1,comb_teeth
|
|
tooth_of_det(first_det_of_teeth(i):first_det_of_teeth(i+1)-1) = i
|
|
end do
|
|
END_PROVIDER
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|