BEGIN_PROVIDER [ integer, pt2_stoch_istate ] implicit none BEGIN_DOC ! State for stochatsic PT2 END_DOC pt2_stoch_istate = 1 END_PROVIDER BEGIN_PROVIDER [ integer, pt2_F, (N_det_generators) ] &BEGIN_PROVIDER [ integer, pt2_n_tasks_max ] implicit none logical, external :: testTeethBuilding integer :: i integer :: e e = elec_num - n_core_orb * 2 pt2_n_tasks_max = 1+min((e*(e-1))/2, int(dsqrt(dble(N_det_selectors)))/4) do i=1,N_det_generators pt2_F(i) = 1 + int(dble(pt2_n_tasks_max)*dsqrt(dabs(psi_coef_sorted_gen(i,pt2_stoch_istate)))) enddo END_PROVIDER BEGIN_PROVIDER [ integer, pt2_N_teeth ] &BEGIN_PROVIDER [ integer, pt2_minDetInFirstTeeth ] implicit none logical, external :: testTeethBuilding if(N_det_generators < 1024) then pt2_minDetInFirstTeeth = 1 pt2_N_teeth = 1 else pt2_minDetInFirstTeeth = min(5, N_det_generators) do pt2_N_teeth=100,2,-1 if(testTeethBuilding(pt2_minDetInFirstTeeth, pt2_N_teeth)) exit end do end if call write_int(6,pt2_N_teeth,'Number of comb teeth') END_PROVIDER logical function testTeethBuilding(minF, N) implicit none integer, intent(in) :: minF, N integer :: n0, i double precision :: u0, Wt, r double precision, allocatable :: tilde_w(:), tilde_cW(:) integer, external :: dress_find_sample double precision :: rss double precision, external :: memory_of_double, memory_of_int rss = memory_of_double(2*N_det_generators+1) call check_mem(rss,irp_here) allocate(tilde_w(N_det_generators), tilde_cW(0:N_det_generators)) 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 n0 = 0 testTeethBuilding = .false. do u0 = tilde_cW(n0) r = tilde_cW(n0 + minF) Wt = (1d0 - u0) / dble(N) if (dabs(Wt) <= 1.d-3) then return endif if(Wt >= r - u0) then testTeethBuilding = .true. return end if n0 += 1 if(N_det_generators - n0 < minF * N) then return end if end do stop "exited testTeethBuilding" end function subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in) use f77_zmq use selection_types implicit none integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_socket_pull integer, intent(in) :: N_in integer, external :: omp_get_thread_num double precision, intent(in) :: relative_error, E(N_states) double precision, intent(out) :: pt2(N_states),error(N_states) double precision, intent(out) :: variance(N_states),norm(N_states) integer :: i, N double precision, external :: omp_get_wtime double precision :: state_average_weight_save(N_states), w(N_states,4) integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket type(selection_buffer) :: b PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique PROVIDE psi_bilinear_matrix_rows psi_det_sorted_order psi_bilinear_matrix_order PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns PROVIDE psi_bilinear_matrix_transp_order psi_selectors_coef_transp psi_det_sorted if (N_det < max(10,N_states)) then pt2=0.d0 variance=0.d0 norm=0.d0 call ZMQ_selection(N_in, pt2, variance, norm) error(:) = 0.d0 else N = max(N_in,1) * N_states state_average_weight_save(:) = state_average_weight(:) call create_selection_buffer(N, N*2, b) ASSERT (associated(b%det)) ASSERT (associated(b%val)) do pt2_stoch_istate=1,N_states state_average_weight(:) = 0.d0 state_average_weight(pt2_stoch_istate) = 1.d0 TOUCH state_average_weight pt2_stoch_istate PROVIDE nproc pt2_F mo_two_e_integrals_in_map mo_one_e_integrals pt2_w PROVIDE psi_selectors pt2_u pt2_J pt2_R call new_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'pt2') integer, external :: zmq_put_psi integer, external :: zmq_put_N_det_generators integer, external :: zmq_put_N_det_selectors integer, external :: zmq_put_dvector integer, external :: zmq_put_ivector if (zmq_put_psi(zmq_to_qp_run_socket,1) == -1) then stop 'Unable to put psi on ZMQ server' endif if (zmq_put_N_det_generators(zmq_to_qp_run_socket, 1) == -1) then stop 'Unable to put N_det_generators on ZMQ server' endif if (zmq_put_N_det_selectors(zmq_to_qp_run_socket, 1) == -1) then stop 'Unable to put N_det_selectors on ZMQ server' endif if (zmq_put_dvector(zmq_to_qp_run_socket,1,'energy',pt2_e0_denominator,size(pt2_e0_denominator)) == -1) then stop 'Unable to put energy on ZMQ server' endif if (zmq_put_dvector(zmq_to_qp_run_socket,1,'state_average_weight',state_average_weight,N_states) == -1) then stop 'Unable to put state_average_weight on ZMQ server' endif if (zmq_put_ivector(zmq_to_qp_run_socket,1,'pt2_stoch_istate',pt2_stoch_istate,1) == -1) then stop 'Unable to put pt2_stoch_istate on ZMQ server' endif if (zmq_put_dvector(zmq_to_qp_run_socket,1,'threshold_generators',threshold_generators,1) == -1) then stop 'Unable to put threshold_generators on ZMQ server' endif integer, external :: add_task_to_taskserver character(300000) :: task integer :: j,k,ipos,ifirst ifirst=0 ipos=0 do i=1,N_det_generators if (pt2_F(i) > 1) then ipos += 1 endif enddo call write_int(6,sum(pt2_F),'Number of tasks') call write_int(6,ipos,'Number of fragmented tasks') ipos=1 do i= 1, N_det_generators do j=1,pt2_F(pt2_J(i)) write(task(ipos:ipos+30),'(I9,1X,I9,1X,I9,''|'')') j, pt2_J(i), N_in ipos += 30 if (ipos > 300000-30) then if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then stop 'Unable to add task to task server' endif ipos=1 if (ifirst == 0) then ifirst=1 if (zmq_set_running(zmq_to_qp_run_socket) == -1) then print *, irp_here, ': Failed in zmq_set_running' endif endif endif end do enddo if (ipos > 1) then if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then stop 'Unable to add task to task server' endif endif integer, external :: zmq_set_running if (zmq_set_running(zmq_to_qp_run_socket) == -1) then print *, irp_here, ': Failed in zmq_set_running' endif double precision :: mem_collector, mem, rss call resident_memory(rss) mem_collector = 8.d0 * & ! bytes ( 1.d0*pt2_n_tasks_max & ! task_id, index + 0.635d0*N_det_generators & ! f,d + 3.d0*N_det_generators*N_states & ! eI, vI, nI + 3.d0*pt2_n_tasks_max*N_states & ! eI_task, vI_task, nI_task + 4.d0*(pt2_N_teeth+1) & ! S, S2, T2, T3 + 1.d0*(N_int*2.d0*N + N) & ! selection buffer + 1.d0*(N_int*2.d0*N + N) & ! sort selection buffer ) / 1024.d0**3 integer :: nproc_target, ii nproc_target = nthreads_pt2 ii = min(N_det, (elec_alpha_num*(mo_num-elec_alpha_num))**2) do mem = mem_collector + & ! nproc_target * 8.d0 * & ! bytes ( 0.5d0*pt2_n_tasks_max & ! task_id + 64.d0*pt2_n_tasks_max & ! task + 3.d0*pt2_n_tasks_max*N_states & ! pt2, variance, norm + 1.d0*pt2_n_tasks_max & ! i_generator, subset + 2.d0*(N_int*2.d0*N_in + N_in) & ! selection buffers + 1.d0*(N_int*2.d0*N_in + N_in) & ! sort/merge selection buffers + 2.0d0*(ii) & ! preinteresting, interesting, ! prefullinteresting, fullinteresting + 2.0d0*(N_int*2*ii) & ! minilist, fullminilist + 1.0d0*(N_states*mo_num*mo_num) & ! mat ) / 1024.d0**3 if (nproc_target == 0) then call check_mem(mem,irp_here) nproc_target = 1 exit endif if (mem+rss < qp_max_mem) then exit endif nproc_target = nproc_target - 1 enddo call write_int(6,nproc_target,'Number of threads for PT2') call write_double(6,mem,'Memory (Gb)') call omp_set_nested(.false.) print '(A)', '========== ================= =========== =============== =============== =================' print '(A)', ' Samples Energy Stat. Err Variance Norm Seconds ' print '(A)', '========== ================= =========== =============== =============== =================' !$OMP PARALLEL DEFAULT(shared) NUM_THREADS(nproc_target+1) & !$OMP PRIVATE(i) i = omp_get_thread_num() if (i==0) then call pt2_collector(zmq_socket_pull, E(pt2_stoch_istate),relative_error, w(1,1), w(1,2), w(1,3), w(1,4), b, N) pt2(pt2_stoch_istate) = w(pt2_stoch_istate,1) error(pt2_stoch_istate) = w(pt2_stoch_istate,2) variance(pt2_stoch_istate) = w(pt2_stoch_istate,3) norm(pt2_stoch_istate) = w(pt2_stoch_istate,4) else call pt2_slave_inproc(i) endif !$OMP END PARALLEL call end_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'pt2') print '(A)', '========== ================= =========== =============== =============== =================' enddo FREE pt2_stoch_istate if (N_in > 0) then b%cur = min(N_in,b%cur) if (s2_eig) then call make_selection_buffer_s2(b) else call remove_duplicates_in_selection_buffer(b) endif call fill_H_apply_buffer_no_selection(b%cur,b%det,N_int,0) endif call delete_selection_buffer(b) state_average_weight(:) = state_average_weight_save(:) TOUCH state_average_weight endif do k=N_det+1,N_states pt2(k) = 0.d0 enddo end subroutine subroutine pt2_slave_inproc(i) implicit none integer, intent(in) :: i call run_pt2_slave(1,i,pt2_e0_denominator) end subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2, error, & variance, norm, b, N_) use f77_zmq use selection_types use bitmasks implicit none integer(ZMQ_PTR), intent(in) :: zmq_socket_pull double precision, intent(in) :: relative_error, E double precision, intent(out) :: pt2(N_states), error(N_states) double precision, intent(out) :: variance(N_states), norm(N_states) type(selection_buffer), intent(inout) :: b integer, intent(in) :: N_ double precision, allocatable :: eI(:,:), eI_task(:,:), S(:), S2(:) double precision, allocatable :: vI(:,:), vI_task(:,:), T2(:) double precision, allocatable :: nI(:,:), nI_task(:,:), T3(:) integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket integer(ZMQ_PTR) :: zmq_to_qp_run_socket integer, external :: zmq_delete_tasks integer, external :: zmq_abort integer, external :: pt2_find_sample_lr integer :: more, n, i, p, c, t, n_tasks, U integer, allocatable :: task_id(:) integer, allocatable :: index(:) double precision, external :: omp_get_wtime double precision :: v, x, x2, x3, avg, avg2, avg3, eqt, E0, v0, n0 double precision :: time, time1, time0 integer, allocatable :: f(:) logical, allocatable :: d(:) logical :: do_exit, stop_now logical, external :: qp_stop type(selection_buffer) :: b2 double precision :: rss double precision, external :: memory_of_double, memory_of_int rss = memory_of_int(pt2_n_tasks_max*2+N_det_generators*2) rss += memory_of_double(N_states*N_det_generators)*3.d0 rss += memory_of_double(N_states*pt2_n_tasks_max)*3.d0 rss += memory_of_double(pt2_N_teeth+1)*4.d0 call check_mem(rss,irp_here) ! If an allocation is added here, the estimate of the memory should also be ! updated in ZMQ_pt2 allocate(task_id(pt2_n_tasks_max), index(pt2_n_tasks_max), f(N_det_generators)) allocate(d(N_det_generators+1)) allocate(eI(N_states, N_det_generators), eI_task(N_states, pt2_n_tasks_max)) allocate(vI(N_states, N_det_generators), vI_task(N_states, pt2_n_tasks_max)) allocate(nI(N_states, N_det_generators), nI_task(N_states, pt2_n_tasks_max)) allocate(S(pt2_N_teeth+1), S2(pt2_N_teeth+1)) allocate(T2(pt2_N_teeth+1), T3(pt2_N_teeth+1)) zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() call create_selection_buffer(N_, N_*2, b2) pt2(:) = -huge(1.) error(:) = huge(1.) variance(:) = huge(1.) norm(:) = 0.d0 S(:) = 0d0 S2(:) = 0d0 T2(:) = 0d0 T3(:) = 0d0 n = 1 t = 0 U = 0 eI(:,:) = 0d0 vI(:,:) = 0d0 nI(:,:) = 0d0 f(:) = pt2_F(:) d(:) = .false. n_tasks = 0 E0 = E v0 = 0.d0 n0 = 0.d0 more = 1 call wall_time(time0) time1 = time0 do_exit = .false. stop_now = .false. do while (n <= N_det_generators) if(f(pt2_J(n)) == 0) then d(pt2_J(n)) = .true. do while(d(U+1)) U += 1 end do ! Deterministic part do while(t <= pt2_N_teeth) if(U >= pt2_n_0(t+1)) then t=t+1 E0 = 0.d0 v0 = 0.d0 n0 = 0.d0 do i=pt2_n_0(t),1,-1 E0 += eI(pt2_stoch_istate, i) v0 += vI(pt2_stoch_istate, i) n0 += nI(pt2_stoch_istate, i) end do else exit end if end do ! Add Stochastic part c = pt2_R(n) if(c > 0) then x = 0d0 x2 = 0d0 x3 = 0d0 do p=pt2_N_teeth, 1, -1 v = pt2_u_0 + pt2_W_T * (pt2_u(c) + dble(p-1)) i = pt2_find_sample_lr(v, pt2_cW,pt2_n_0(p),pt2_n_0(p+1)) x += eI(pt2_stoch_istate, i) * pt2_W_T / pt2_w(i) x2 += vI(pt2_stoch_istate, i) * pt2_W_T / pt2_w(i) x3 += nI(pt2_stoch_istate, i) * pt2_W_T / pt2_w(i) S(p) += x S2(p) += x*x T2(p) += x2 T3(p) += x3 end do avg = E0 + S(t) / dble(c) avg2 = v0 + T2(t) / dble(c) avg3 = n0 + T3(t) / dble(c) if ((avg /= 0.d0) .or. (n == N_det_generators) ) then do_exit = .true. endif if (qp_stop()) then stop_now = .True. endif pt2(pt2_stoch_istate) = avg variance(pt2_stoch_istate) = avg2 norm(pt2_stoch_istate) = avg3 ! 1/(N-1.5) : see Brugger, The American Statistician (23) 4 p. 32 (1969) if(c > 2) then eqt = dabs((S2(t) / c) - (S(t)/c)**2) ! dabs for numerical stability eqt = sqrt(eqt / (dble(c) - 1.5d0)) error(pt2_stoch_istate) = eqt if ((time - time1 > 1.d0) .or. (n==N_det_generators)) then time1 = time print '(G10.3, 2X, F16.10, 2X, G10.3, 2X, F14.10, 2X, F14.10, 2X, F10.4, A10)', c, avg+E, eqt, avg2, avg3, time-time0, '' if (stop_now .or. ( & (do_exit .and. (dabs(error(pt2_stoch_istate)) / & (1.d-20 + dabs(pt2(pt2_stoch_istate)) ) <= relative_error))) ) then if (zmq_abort(zmq_to_qp_run_socket) == -1) then call sleep(10) if (zmq_abort(zmq_to_qp_run_socket) == -1) then print *, irp_here, ': Error in sending abort signal (2)' endif endif endif endif endif call wall_time(time) end if n += 1 else if(more == 0) then exit else call pull_pt2_results(zmq_socket_pull, index, eI_task, vI_task, nI_task, task_id, n_tasks, b2) if (zmq_delete_tasks(zmq_to_qp_run_socket,zmq_socket_pull,task_id,n_tasks,more) == -1) then stop 'Unable to delete tasks' endif do i=1,n_tasks eI(:, index(i)) += eI_task(:,i) vI(:, index(i)) += vI_task(:,i) nI(:, index(i)) += nI_task(:,i) f(index(i)) -= 1 end do do i=1, b2%cur call add_to_selection_buffer(b, b2%det(1,1,i), b2%val(i)) if (b2%val(i) > b%mini) exit end do end if end do call delete_selection_buffer(b2) call sort_selection_buffer(b) call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) end subroutine integer function pt2_find_sample(v, w) implicit none double precision, intent(in) :: v, w(0:N_det_generators) integer, external :: pt2_find_sample_lr pt2_find_sample = pt2_find_sample_lr(v, w, 0, N_det_generators) end function integer function pt2_find_sample_lr(v, w, l_in, r_in) implicit none double precision, intent(in) :: v, w(0:N_det_generators) integer, intent(in) :: l_in,r_in integer :: i,l,r l=l_in r=r_in do while(r-l > 1) i = shiftr(r+l,1) if(w(i) < v) then l = i else r = i end if end do i = r do r=i+1,N_det_generators if (w(r) /= w(i)) then exit endif enddo pt2_find_sample_lr = r-1 end function BEGIN_PROVIDER [ integer, pt2_n_tasks ] implicit none BEGIN_DOC ! Number of parallel tasks for the Monte Carlo END_DOC pt2_n_tasks = N_det_generators END_PROVIDER BEGIN_PROVIDER[ double precision, pt2_u, (N_det_generators)] implicit none integer, allocatable :: seed(:) integer :: m,i call random_seed(size=m) allocate(seed(m)) do i=1,m seed(i) = i enddo call random_seed(put=seed) deallocate(seed) call RANDOM_NUMBER(pt2_u) END_PROVIDER BEGIN_PROVIDER[ integer, pt2_J, (N_det_generators)] &BEGIN_PROVIDER[ integer, pt2_R, (N_det_generators)] implicit none integer :: N_c, N_j integer :: U, t, i double precision :: v integer, external :: pt2_find_sample_lr logical, allocatable :: pt2_d(:) integer :: m,l,r,k integer :: ncache integer, allocatable :: ii(:,:) double precision :: dt ncache = min(N_det_generators,10000) double precision :: rss double precision, external :: memory_of_double, memory_of_int rss = memory_of_int(ncache)*dble(pt2_N_teeth) + memory_of_int(N_det_generators) call check_mem(rss,irp_here) allocate(ii(pt2_N_teeth,ncache),pt2_d(N_det_generators)) pt2_R(:) = 0 pt2_d(:) = .false. N_c = 0 N_j = pt2_n_0(1) do i=1,N_j pt2_d(i) = .true. pt2_J(i) = i end do U = 0 do while(N_j < pt2_n_tasks) if (N_c+ncache > N_det_generators) then ncache = N_det_generators - N_c endif !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(dt,v,t,k) do k=1, ncache dt = pt2_u_0 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 double precision :: rss double precision, external :: memory_of_double, memory_of_int rss = memory_of_double(2*N_det_generators+1) call check_mem(rss,irp_here) 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