! Main subroutine ccsd_par_t_space_stoch(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy) implicit none integer, intent(in) :: nO,nV double precision, intent(in) :: t1(nO,nV), f_o(nO), f_v(nV) double precision, intent(in) :: t2(nO,nO,nV,nV) double precision, intent(in) :: v_vvvo(nV,nV,nV,nO), v_vvoo(nV,nV,nO,nO), v_vooo(nV,nO,nO,nO) double precision, intent(inout) :: energy double precision, allocatable :: X_vovv(:,:,:,:), X_ooov(:,:,:,:), X_oovv(:,:,:,:) double precision, allocatable :: T_voov(:,:,:,:), T_oovv(:,:,:,:) integer :: i,j,k,l,a,b,c,d double precision :: e,ta,tb,eccsd eccsd = energy call set_multiple_levels_omp(.False.) allocate(X_vovv(nV,nO,nV,nV), X_ooov(nO,nO,nO,nV), X_oovv(nO,nO,nV,nV)) allocate(T_voov(nV,nO,nO,nV),T_oovv(nO,nO,nV,nV)) !$OMP PARALLEL & !$OMP SHARED(nO,nV,T_voov,T_oovv,X_vovv,X_ooov,X_oovv, & !$OMP t1,t2,v_vvvo,v_vooo,v_vvoo) & !$OMP PRIVATE(a,b,c,d,i,j,k,l) & !$OMP DEFAULT(NONE) !v_vvvo(b,a,d,i) * t2(k,j,c,d) & !X_vovv(d,i,b,a,i) * T_voov(d,j,c,k) !$OMP DO do a = 1, nV do b = 1, nV do i = 1, nO do d = 1, nV X_vovv(d,i,b,a) = v_vvvo(b,a,d,i) enddo enddo enddo enddo !$OMP END DO nowait !$OMP DO do c = 1, nV do j = 1, nO do k = 1, nO do d = 1, nV T_voov(d,k,j,c) = t2(k,j,c,d) enddo enddo enddo enddo !$OMP END DO nowait !v_vooo(c,j,k,l) * t2(i,l,a,b) & !X_ooov(l,j,k,c) * T_oovv(l,i,a,b) & !$OMP DO do c = 1, nV do k = 1, nO do j = 1, nO do l = 1, nO X_ooov(l,j,k,c) = v_vooo(c,j,k,l) enddo enddo enddo enddo !$OMP END DO nowait !$OMP DO do b = 1, nV do a = 1, nV do i = 1, nO do l = 1, nO T_oovv(l,i,a,b) = t2(i,l,a,b) enddo enddo enddo enddo !$OMP END DO nowait !X_oovv(j,k,b,c) * T1_vo(a,i) & !$OMP DO do c = 1, nV do b = 1, nV do k = 1, nO do j = 1, nO X_oovv(j,k,b,c) = v_vvoo(b,c,j,k) enddo enddo enddo enddo !$OMP END DO nowait !$OMP BARRIER !$OMP END PARALLEL double precision, external :: ccsd_t_task_aba double precision, external :: ccsd_t_task_abc ! logical, external :: omp_test_lock double precision, allocatable :: memo(:), Pabc(:), waccu(:) integer*8, allocatable :: sampled(:) ! integer(omp_lock_kind), allocatable :: lock(:) integer*2 , allocatable :: abc(:,:) integer*8 :: Nabc, i8,kiter integer*8, allocatable :: iorder(:) double precision :: eocc double precision :: norm integer :: isample PROVIDE nthreads_pt2 ! Prepare table of triplets (a,b,c) Nabc = (int(nV,8) * int(nV+1,8) * int(nV+2,8))/6_8 - nV allocate (memo(Nabc), sampled(Nabc), Pabc(Nabc), waccu(0:Nabc)) allocate (abc(4,Nabc), iorder(Nabc)) !, lock(Nabc)) ! eocc = 3.d0/dble(nO) * sum(f_o(1:nO)) Nabc = 0_8 do a = 1, nV do b = a+1, nV do c = b+1, nV Nabc = Nabc + 1_8 Pabc(Nabc) = f_v(a) + f_v(b) + f_v(c) abc(1,Nabc) = int(a,2) abc(2,Nabc) = int(b,2) abc(3,Nabc) = int(c,2) enddo Nabc = Nabc + 1_8 abc(1,Nabc) = int(a,2) abc(2,Nabc) = int(b,2) abc(3,Nabc) = int(a,2) Pabc(Nabc) = 2.d0*f_v(a) + f_v(b) Nabc = Nabc + 1_8 abc(1,Nabc) = int(b,2) abc(2,Nabc) = int(a,2) abc(3,Nabc) = int(b,2) Pabc(Nabc) = f_v(a) + 2.d0*f_v(b) enddo enddo do i8=1,Nabc iorder(i8) = i8 enddo ! Sort triplets in decreasing Pabc Pabc(:) = -1.d0/max(0.2d0,Pabc(:)) call dsort_big(Pabc, iorder, Nabc) ! Normalize norm = 0.d0 do i8=Nabc,1,-1 norm = norm + Pabc(i8) enddo norm = 1.d0/norm do i8=1,Nabc Pabc(i8) = Pabc(i8) * norm enddo call i8set_order_big(abc, iorder, Nabc) ! Cumulative distribution for sampling waccu(Nabc) = 0.d0 do i8=Nabc-1,1,-1 waccu(i8) = waccu(i8+1) - Pabc(i8+1) enddo waccu(:) = waccu(:) + 1.d0 waccu(0) = 0.d0 logical :: converged, do_comp double precision :: eta, variance, error, sample double precision :: t00, t01 integer*8 :: ieta, Ncomputed integer*8, external :: binary_search integer :: nbuckets nbuckets = 100 double precision, allocatable :: ED(:) double precision, allocatable :: wsum(:) converged = .False. Ncomputed = 0_8 energy = 0.d0 variance = 0.d0 memo(:) = 0.d0 sampled(:) = -1_8 integer*8 :: ileft, iright, imin ileft = 1_8 iright = Nabc integer*8, allocatable :: bounds(:,:) allocate(wsum(nbuckets), ED(nbuckets), bounds(2,nbuckets)) ED(:) = 0.d0 do isample=1,nbuckets eta = 1.d0/dble(nbuckets) * dble(isample) ieta = binary_search(waccu,eta,Nabc) bounds(1,isample) = ileft bounds(2,isample) = ieta ileft = ieta+1 wsum(isample) = sum( Pabc(bounds(1,isample):bounds(2,isample) ) ) enddo Pabc(:) = 1.d0/Pabc(:) print '(A)', '' print '(A)', ' ======================= ============== ==========' print '(A)', ' E(CCSD(T)) Error % ' print '(A)', ' ======================= ============== ==========' call set_multiple_levels_omp(.False.) call wall_time(t00) imin = 1_8 !$OMP PARALLEL & !$OMP PRIVATE(ieta,eta,a,b,c,kiter,isample) & !$OMP DEFAULT(SHARED) NUM_THREADS(nthreads_pt2) do kiter=1,Nabc !$OMP MASTER do while (imin <= Nabc) if (sampled(imin)>-1_8) then imin = imin+1 else exit endif enddo ! Deterministic part if (imin <= Nabc) then ieta=imin sampled(ieta) = 0_8 a = abc(1,ieta) b = abc(2,ieta) c = abc(3,ieta) Ncomputed += 1_8 !$OMP TASK DEFAULT(SHARED) FIRSTPRIVATE(a,b,c,ieta) if (a/=c) then memo(ieta) = ccsd_t_task_abc(a,b,c,nO,nV,t1,T_oovv,T_voov, & X_ooov,X_oovv,X_vovv,f_o,f_v) / 3.d0 else memo(ieta) = ccsd_t_task_aba(a,b,nO,nV,t1,T_oovv,T_voov, & X_ooov,X_oovv,X_vovv,f_o,f_v) / 3.d0 endif !$OMP END TASK endif ! Stochastic part call random_number(eta) do isample=1,nbuckets if (imin > bounds(2,isample)) then cycle endif ieta = binary_search(waccu,(eta + dble(isample-1))/dble(nbuckets),Nabc)+1 if (sampled(ieta) == -1_8) then sampled(ieta) = 0_8 a = abc(1,ieta) b = abc(2,ieta) c = abc(3,ieta) Ncomputed += 1_8 !$OMP TASK DEFAULT(SHARED) FIRSTPRIVATE(a,b,c,ieta) if (a/=c) then memo(ieta) = ccsd_t_task_abc(a,b,c,nO,nV,t1,T_oovv,T_voov, & X_ooov,X_oovv,X_vovv,f_o,f_v) / 3.d0 else memo(ieta) = ccsd_t_task_aba(a,b,nO,nV,t1,T_oovv,T_voov, & X_ooov,X_oovv,X_vovv,f_o,f_v) / 3.d0 endif !$OMP END TASK endif sampled(ieta) = sampled(ieta)+1_8 enddo call wall_time(t01) if ((t01-t00 > 1.0d0).or.(imin > Nabc)) then !$OMP TASKWAIT call wall_time(t01) t00 = t01 double precision :: ET, ET2 double precision :: energy_stoch, energy_det double precision :: scale double precision :: w double precision :: tmp energy_stoch = 0.d0 energy_det = 0.d0 norm = 0.d0 scale = 1.d0 ET = 0.d0 ET2 = 0.d0 do isample=1,nbuckets if (imin > bounds(2,isample)) then if (ED(isample) == 0.d0) then ED(isample) = sum(memo(bounds(1,isample):bounds(2,isample))) endif energy_det = energy_det + ED(isample) scale = scale - wsum(isample) else exit endif enddo isample = min(isample,nbuckets) do ieta=bounds(1,isample), Nabc if (sampled(ieta) < 0_8) cycle w = dble(sampled(ieta)) tmp = w * memo(ieta) * Pabc(ieta) ET = ET + tmp ET2 = ET2 + tmp * memo(ieta) * Pabc(ieta) norm = norm + w enddo norm = norm/scale if (norm > 0.d0) then energy_stoch = ET / norm variance = ET2 / norm - energy_stoch*energy_stoch endif energy = energy_det + energy_stoch print '('' '',F20.8, '' '', ES12.4,'' '', F8.2,'' '')', eccsd+energy, dsqrt(variance/(norm-1.d0)), 100.*real(Ncomputed)/real(Nabc) endif !$OMP END MASTER if (imin > Nabc) exit enddo !$OMP END PARALLEL print '(A)', ' ======================= ============== ========== ' print '(A)', '' deallocate(X_vovv) deallocate(X_ooov) deallocate(T_voov) deallocate(T_oovv) end integer*8 function binary_search(arr, key, sze) implicit none BEGIN_DOC ! Searches the key in array arr(1:sze) between l_in and r_in, and returns its index END_DOC integer*8 :: sze, i, j, mid double precision :: arr(0:sze) double precision :: key if ( key < arr(1) ) then binary_search = 0_8 return end if if ( key >= arr(sze) ) then binary_search = sze return end if i = 0_8 j = sze + 1_8 do while (.True.) mid = (i + j) / 2_8 if ( key >= arr(mid) ) then i = mid else j = mid end if if (j-i <= 1_8) then binary_search = i return endif end do end function binary_search