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https://github.com/LCPQ/quantum_package
synced 2024-09-27 20:11:25 +02:00
594 lines
16 KiB
Fortran
594 lines
16 KiB
Fortran
BEGIN_PROVIDER [ integer, pt2_stoch_istate ]
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implicit none
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BEGIN_DOC
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! State for stochatsic PT2
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END_DOC
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pt2_stoch_istate = 1
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END_PROVIDER
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BEGIN_PROVIDER [ integer, pt2_N_teeth ]
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&BEGIN_PROVIDER [ integer, pt2_minDetInFirstTeeth ]
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&BEGIN_PROVIDER [ integer, pt2_n_tasks_max ]
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&BEGIN_PROVIDER [ integer, pt2_F, (N_det_generators) ]
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implicit none
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logical, external :: testTeethBuilding
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integer :: i
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integer :: e
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e = elec_num - n_core_orb * 2
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pt2_n_tasks_max = 1+min((e*(e-1))/2, int(dsqrt(dble(N_det_selectors)))/10)
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do i=1,N_det_generators
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pt2_F(i) = 1 + dble(pt2_n_tasks_max)*maxval(dsqrt(dabs(psi_coef_sorted_gen(i,1:N_states))))
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enddo
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if(N_det_generators < 1024) then
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pt2_minDetInFirstTeeth = 1
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pt2_N_teeth = 1
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else
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pt2_minDetInFirstTeeth = min(5, N_det_generators)
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do pt2_N_teeth=100,2,-1
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if(testTeethBuilding(pt2_minDetInFirstTeeth, pt2_N_teeth)) exit
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end do
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end if
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call write_int(6,pt2_N_teeth,'Number of comb teeth')
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END_PROVIDER
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logical function testTeethBuilding(minF, N)
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implicit none
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integer, intent(in) :: minF, N
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integer :: n0, i
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double precision :: u0, Wt, r
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double precision, allocatable :: tilde_w(:), tilde_cW(:)
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integer, external :: dress_find_sample
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allocate(tilde_w(N_det_generators), tilde_cW(0:N_det_generators))
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do i=1,N_det_generators
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tilde_w(i) = psi_coef_sorted_gen(i,pt2_stoch_istate)**2 !+ 1.d-20
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enddo
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double precision :: norm
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norm = 0.d0
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do i=N_det_generators,1,-1
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norm += tilde_w(i)
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enddo
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tilde_w(:) = tilde_w(:) / norm
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tilde_cW(0) = -1.d0
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do i=1,N_det_generators
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tilde_cW(i) = tilde_cW(i-1) + tilde_w(i)
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enddo
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tilde_cW(:) = tilde_cW(:) + 1.d0
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n0 = 0
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testTeethBuilding = .false.
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do
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u0 = tilde_cW(n0)
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r = tilde_cW(n0 + minF)
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Wt = (1d0 - u0) / dble(N)
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if (dabs(Wt) <= 1.d-3) then
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return
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endif
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if(Wt >= r - u0) then
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testTeethBuilding = .true.
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return
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end if
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n0 += 1
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if(N_det_generators - n0 < minF * N) then
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return
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end if
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end do
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stop "exited testTeethBuilding"
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end function
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subroutine ZMQ_pt2(E, pt2,relative_error, error)
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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) :: 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) :: relative_error, E(N_states)
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double precision, intent(out) :: pt2(N_states),error(N_states)
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integer :: i
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double precision, external :: omp_get_wtime
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double precision :: state_average_weight_save(N_states), w(N_states)
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integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
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if (N_det < max(10,N_states)) then
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pt2=0.d0
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call ZMQ_selection(0, pt2)
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error(:) = 0.d0
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else
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state_average_weight_save(:) = state_average_weight(:)
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do pt2_stoch_istate=1,N_states
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state_average_weight(:) = 0.d0
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state_average_weight(pt2_stoch_istate) = 1.d0
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TOUCH state_average_weight pt2_stoch_istate
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provide nproc pt2_F mo_bielec_integrals_in_map mo_mono_elec_integral pt2_w 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, 'pt2')
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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_put_ivector
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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',pt2_e0_denominator,size(pt2_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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if (zmq_put_dvector(zmq_to_qp_run_socket,1,'state_average_weight',state_average_weight,N_states) == -1) then
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stop 'Unable to put state_average_weight on ZMQ server'
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endif
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if (zmq_put_ivector(zmq_to_qp_run_socket,1,'pt2_stoch_istate',pt2_stoch_istate,1) == -1) then
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stop 'Unable to put pt2_stoch_istate on ZMQ server'
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endif
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if (zmq_put_dvector(zmq_to_qp_run_socket,1,'threshold_selectors',threshold_selectors,1) == -1) then
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stop 'Unable to put threshold_selectors on ZMQ server'
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endif
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if (zmq_put_dvector(zmq_to_qp_run_socket,1,'threshold_generators',threshold_generators,1) == -1) then
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stop 'Unable to put threshold_generators on ZMQ server'
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endif
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integer, external :: add_task_to_taskserver
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character(400000) :: task
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integer :: j,k,ipos,ifirst
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ifirst=0
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ipos=0
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do i=1,N_det_generators
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if (pt2_F(i) > 1) then
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ipos += 1
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endif
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enddo
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call write_int(6,sum(pt2_F),'Number of tasks')
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call write_int(6,ipos,'Number of fragmented tasks')
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ipos=1
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do i= 1, N_det_generators
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do j=1,pt2_F(pt2_J(i))
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write(task(ipos:ipos+20),'(I9,1X,I9,''|'')') j, pt2_J(i)
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ipos += 20
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if (ipos > 400000-20) 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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if (ifirst == 0) then
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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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endif
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endif
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end do
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enddo
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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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integer, external :: zmq_set_running
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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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integer :: nproc_target
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nproc_target = nproc
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double precision :: mem
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mem = 8.d0 * N_det * (N_int * 2.d0 * 3.d0 + 3.d0 + 5.d0) / (1024.d0**3)
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call write_double(6,mem,'Estimated memory/thread (Gb)')
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if (qp_max_mem > 0) then
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nproc_target = max(1,int(dble(qp_max_mem)/mem))
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nproc_target = min(nproc_target,nproc)
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endif
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call omp_set_nested(.false.)
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!$OMP PARALLEL DEFAULT(shared) NUM_THREADS(nproc_target+1) &
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!$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 pt2_collector(zmq_socket_pull, E(pt2_stoch_istate),relative_error, w, error)
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pt2(pt2_stoch_istate) = w(pt2_stoch_istate)
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else
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call pt2_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, 'pt2')
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print *, '========== ================= ================= ================='
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enddo
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! call omp_set_nested(.false.)
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FREE pt2_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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endif
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do k=N_det+1,N_states
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pt2(k) = 0.d0
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enddo
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end subroutine
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subroutine pt2_slave_inproc(i)
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implicit none
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integer, intent(in) :: i
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call run_pt2_slave(1,i,pt2_e0_denominator)
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end
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subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2, error)
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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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integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
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double precision, intent(in) :: relative_error, E
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double precision, intent(out) :: pt2(N_states), error(N_states)
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double precision, allocatable :: eI(:,:), eI_task(:,:), S(:), S2(:)
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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, external :: zmq_delete_tasks
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integer, external :: zmq_abort
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integer, external :: pt2_find_sample_lr
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integer :: more, n, i, p, c, t, n_tasks, U
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integer, allocatable :: task_id(:)
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integer, allocatable :: index(:)
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double precision, external :: omp_get_wtime
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double precision :: v, x, avg, eqt, E0
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double precision :: time, time0
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integer, allocatable :: f(:)
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logical, allocatable :: d(:)
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logical :: do_exit
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zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
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allocate(task_id(pt2_n_tasks_max), index(pt2_n_tasks_max), f(N_det_generators))
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allocate(d(N_det_generators+1))
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allocate(eI(N_states, N_det_generators), eI_task(N_states, pt2_n_tasks_max))
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allocate(S(pt2_N_teeth+1), S2(pt2_N_teeth+1))
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pt2(:) = -huge(1.)
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S(:) = 0d0
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S2(:) = 0d0
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n = 1
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t = 0
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U = 0
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eI(:,:) = 0d0
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f(:) = pt2_F(:)
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d(:) = .false.
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n_tasks = 0
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E0 = E
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more = 1
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time0 = omp_get_wtime()
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do_exit = .false.
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do while (n <= N_det_generators)
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if(f(pt2_J(n)) == 0) then
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d(pt2_J(n)) = .true.
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do while(d(U+1))
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U += 1
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end do
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! Deterministic part
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do while(t <= pt2_N_teeth)
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if(U >= pt2_n_0(t+1)) then
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t=t+1
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E0 = 0.d0
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do i=pt2_n_0(t),1,-1
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E0 += eI(pt2_stoch_istate, i)
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end do
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else
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exit
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end if
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end do
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! Add Stochastic part
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c = pt2_R(n)
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if(c > 0) then
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x = 0d0
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do p=pt2_N_teeth, 1, -1
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v = pt2_u_0 + pt2_W_T * (pt2_u(c) + dble(p-1))
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i = pt2_find_sample_lr(v, pt2_cW,pt2_n_0(p),pt2_n_0(p+1))
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x += eI(pt2_stoch_istate, i) * pt2_W_T / pt2_w(i)
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S(p) += x
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S2(p) += x*x
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end do
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avg = E0 + S(t) / dble(c)
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if ((avg /= 0.d0) .or. (n == N_det_generators) ) then
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do_exit = .true.
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endif
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pt2(pt2_stoch_istate) = avg
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! 1/(N-1.5) : see Brugger, The American Statistician (23) 4 p. 32 (1969)
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if(c > 2) then
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eqt = dabs((S2(t) / c) - (S(t)/c)**2) ! dabs for numerical stability
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eqt = sqrt(eqt / (dble(c) - 1.5d0))
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error(pt2_stoch_istate) = eqt
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if(mod(c,10)==0 .or. n==N_det_generators) then
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print '(G10.3, 2X, F16.10, 2X, G16.3, 2X, F16.4, A20)', c, avg+E, eqt, time-time0, ''
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if(do_exit .and. (dabs(error(pt2_stoch_istate)) / (1.d-20 + dabs(pt2(pt2_stoch_istate)) ) <= relative_error)) then
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if (zmq_abort(zmq_to_qp_run_socket) == -1) then
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call sleep(10)
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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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endif
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endif
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endif
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time = omp_get_wtime()
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end if
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n += 1
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else if(more == 0) then
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exit
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else
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call pull_pt2_results(zmq_socket_pull, index, eI_task, task_id, n_tasks)
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if (zmq_delete_tasks(zmq_to_qp_run_socket,zmq_socket_pull,task_id,n_tasks,more) == -1) then
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stop 'Unable to delete tasks'
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endif
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do i=1,n_tasks
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eI(:, index(i)) += eI_task(:, i)
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f(index(i)) -= 1
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end do
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end if
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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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end subroutine
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integer function pt2_find_sample(v, w)
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implicit none
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double precision, intent(in) :: v, w(0:N_det_generators)
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integer, external :: pt2_find_sample_lr
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pt2_find_sample = pt2_find_sample_lr(v, w, 0, N_det_generators)
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end function
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integer function pt2_find_sample_lr(v, w, l_in, r_in)
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implicit none
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double precision, intent(in) :: v, w(0:N_det_generators)
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integer, intent(in) :: l_in,r_in
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integer :: i,l,r
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l=l_in
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r=r_in
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do while(r-l > 1)
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i = ishft(r+l,-1)
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if(w(i) < v) then
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l = i
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else
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r = i
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end if
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end do
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i = r
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do r=i+1,N_det_generators
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if (w(r) /= w(i)) then
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exit
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endif
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enddo
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pt2_find_sample_lr = r-1
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end function
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BEGIN_PROVIDER [ integer, pt2_n_tasks ]
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implicit none
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BEGIN_DOC
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! Number of parallel tasks for the Monte Carlo
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END_DOC
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pt2_n_tasks = N_det_generators
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END_PROVIDER
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BEGIN_PROVIDER[ double precision, pt2_u, (N_det_generators)]
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implicit none
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integer, allocatable :: seed(:)
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integer :: m,i
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call random_seed(size=m)
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allocate(seed(m))
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do i=1,m
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seed(i) = i
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enddo
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call random_seed(put=seed)
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deallocate(seed)
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call RANDOM_NUMBER(pt2_u)
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END_PROVIDER
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BEGIN_PROVIDER[ integer, pt2_J, (N_det_generators)]
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&BEGIN_PROVIDER[ integer, pt2_R, (N_det_generators)]
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implicit none
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integer :: N_c, N_j
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integer :: U, t, i
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double precision :: v
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integer, external :: pt2_find_sample_lr
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logical, allocatable :: pt2_d(:)
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integer :: m,l,r,k
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integer, parameter :: ncache=10000
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integer, allocatable :: ii(:,:)
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double precision :: dt
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allocate(ii(pt2_N_teeth,ncache),pt2_d(N_det_generators))
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pt2_R(:) = 0
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pt2_d(:) = .false.
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N_c = 0
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N_j = pt2_n_0(1)
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do i=1,N_j
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pt2_d(i) = .true.
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pt2_J(i) = i
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end do
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U = 0
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do while(N_j < pt2_n_tasks)
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!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(dt,v,t,k)
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do k=1, ncache
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dt = pt2_u_0
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do t=1, pt2_N_teeth
|
|
v = dt + pt2_W_T *pt2_u(N_c+k)
|
|
dt = dt + pt2_W_T
|
|
ii(t,k) = pt2_find_sample_lr(v, pt2_cW,pt2_n_0(t),pt2_n_0(t+1))
|
|
end do
|
|
enddo
|
|
!$OMP END PARALLEL DO
|
|
|
|
do k=1,ncache
|
|
!ADD_COMB
|
|
N_c = N_c+1
|
|
do t=1, pt2_N_teeth
|
|
i = ii(t,k)
|
|
if(.not. pt2_d(i)) then
|
|
N_j += 1
|
|
pt2_J(N_j) = i
|
|
pt2_d(i) = .true.
|
|
end if
|
|
end do
|
|
|
|
pt2_R(N_j) = N_c
|
|
|
|
!FILL_TOOTH
|
|
do while(U < N_det_generators)
|
|
U += 1
|
|
if(.not. pt2_d(U)) then
|
|
N_j += 1
|
|
pt2_J(N_j) = U
|
|
pt2_d(U) = .true.
|
|
exit
|
|
end if
|
|
end do
|
|
if (N_j >= pt2_n_tasks) exit
|
|
end do
|
|
enddo
|
|
|
|
if(N_det_generators > 1) then
|
|
pt2_R(N_det_generators-1) = 0
|
|
pt2_R(N_det_generators) = N_c
|
|
end if
|
|
|
|
deallocate(ii,pt2_d)
|
|
|
|
END_PROVIDER
|
|
|
|
|
|
|
|
BEGIN_PROVIDER [ double precision, pt2_w, (N_det_generators) ]
|
|
&BEGIN_PROVIDER [ double precision, pt2_cW, (0:N_det_generators) ]
|
|
&BEGIN_PROVIDER [ double precision, pt2_W_T ]
|
|
&BEGIN_PROVIDER [ double precision, pt2_u_0 ]
|
|
&BEGIN_PROVIDER [ integer, pt2_n_0, (pt2_N_teeth+1) ]
|
|
implicit none
|
|
integer :: i, t
|
|
double precision, allocatable :: tilde_w(:), tilde_cW(:)
|
|
double precision :: r, tooth_width
|
|
integer, external :: pt2_find_sample
|
|
|
|
allocate(tilde_w(N_det_generators), tilde_cW(0:N_det_generators))
|
|
|
|
tilde_cW(0) = 0d0
|
|
|
|
do i=1,N_det_generators
|
|
tilde_w(i) = psi_coef_sorted_gen(i,pt2_stoch_istate)**2 !+ 1.d-20
|
|
enddo
|
|
|
|
double precision :: norm
|
|
norm = 0.d0
|
|
do i=N_det_generators,1,-1
|
|
norm += tilde_w(i)
|
|
enddo
|
|
|
|
tilde_w(:) = tilde_w(:) / norm
|
|
|
|
tilde_cW(0) = -1.d0
|
|
do i=1,N_det_generators
|
|
tilde_cW(i) = tilde_cW(i-1) + tilde_w(i)
|
|
enddo
|
|
tilde_cW(:) = tilde_cW(:) + 1.d0
|
|
|
|
pt2_n_0(1) = 0
|
|
do
|
|
pt2_u_0 = tilde_cW(pt2_n_0(1))
|
|
r = tilde_cW(pt2_n_0(1) + pt2_minDetInFirstTeeth)
|
|
pt2_W_T = (1d0 - pt2_u_0) / dble(pt2_N_teeth)
|
|
if(pt2_W_T >= r - pt2_u_0) then
|
|
exit
|
|
end if
|
|
pt2_n_0(1) += 1
|
|
if(N_det_generators - pt2_n_0(1) < pt2_minDetInFirstTeeth * pt2_N_teeth) then
|
|
stop "teeth building failed"
|
|
end if
|
|
end do
|
|
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
|
|
|
|
do t=2, pt2_N_teeth
|
|
r = pt2_u_0 + pt2_W_T * dble(t-1)
|
|
pt2_n_0(t) = pt2_find_sample(r, tilde_cW)
|
|
end do
|
|
pt2_n_0(pt2_N_teeth+1) = N_det_generators
|
|
|
|
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
|
|
pt2_w(:pt2_n_0(1)) = tilde_w(:pt2_n_0(1))
|
|
do t=1, pt2_N_teeth
|
|
tooth_width = tilde_cW(pt2_n_0(t+1)) - tilde_cW(pt2_n_0(t))
|
|
if (tooth_width == 0.d0) then
|
|
tooth_width = sum(tilde_w(pt2_n_0(t):pt2_n_0(t+1)))
|
|
endif
|
|
ASSERT(tooth_width > 0.d0)
|
|
do i=pt2_n_0(t)+1, pt2_n_0(t+1)
|
|
pt2_w(i) = tilde_w(i) * pt2_W_T / tooth_width
|
|
end do
|
|
end do
|
|
|
|
pt2_cW(0) = 0d0
|
|
do i=1,N_det_generators
|
|
pt2_cW(i) = pt2_cW(i-1) + pt2_w(i)
|
|
end do
|
|
pt2_n_0(pt2_N_teeth+1) = N_det_generators
|
|
END_PROVIDER
|
|
|
|
|
|
|
|
|
|
|