diff --git a/src/ccsd/ccsd_space_orb_sub.irp.f b/src/ccsd/ccsd_space_orb_sub.irp.f index 75752f5c..29ecca1c 100644 --- a/src/ccsd/ccsd_space_orb_sub.irp.f +++ b/src/ccsd/ccsd_space_orb_sub.irp.f @@ -169,7 +169,9 @@ subroutine run_ccsd_space_orb ! New print*,'Computing (T) correction...' call wall_time(ta) - call ccsd_par_t_space_v3(nO,nV,t1,t2,cc_space_f_o,cc_space_f_v & +! call ccsd_par_t_space_v3(nO,nV,t1,t2,cc_space_f_o,cc_space_f_v & +! ,cc_space_v_vvvo,cc_space_v_vvoo,cc_space_v_vooo,e_t) + call ccsd_par_t_space_stoch(nO,nV,t1,t2,cc_space_f_o,cc_space_f_v & ,cc_space_v_vvvo,cc_space_v_vvoo,cc_space_v_vooo,e_t) call wall_time(tb) print*,'Time: ',tb-ta, ' s' diff --git a/src/ccsd/ccsd_t_space_orb_abc.irp.f b/src/ccsd/ccsd_t_space_orb_abc.irp.f index 70900738..294296bf 100644 --- a/src/ccsd/ccsd_t_space_orb_abc.irp.f +++ b/src/ccsd/ccsd_t_space_orb_abc.irp.f @@ -19,14 +19,13 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,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, delta, delta_abc, x1, x2, x3 + double precision :: e,ta,tb + + 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)) - call set_multiple_levels_omp(.False.) - - ! Temporary arrays !$OMP PARALLEL & !$OMP SHARED(nO,nV,T_voov,T_oovv,X_vovv,X_ooov,X_oovv, & !$OMP t1,t2,v_vvvo,v_vooo,v_vvoo) & @@ -36,7 +35,7 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy) !v_vvvo(b,a,d,i) * t2(k,j,c,d) & !X_vovv(d,i,b,a,i) * T_voov(d,j,c,k) - !$OMP DO + !$OMP DO do a = 1, nV do b = 1, nV do i = 1, nO @@ -48,7 +47,7 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy) enddo !$OMP END DO nowait - !$OMP DO + !$OMP DO do c = 1, nV do j = 1, nO do k = 1, nO @@ -63,7 +62,7 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy) !v_vooo(c,j,k,l) * t2(i,l,a,b) & !X_ooov(l,j,k,c) * T_oovv(l,i,a,b) & - !$OMP DO + !$OMP DO do c = 1, nV do k = 1, nO do j = 1, nO @@ -103,12 +102,13 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy) !$OMP END PARALLEL - energy = 0d0 + double precision, external :: ccsd_t_task_aba + double precision, external :: ccsd_t_task_abc + !$OMP PARALLEL & - !$OMP PRIVATE(a,b,c,x1) & + !$OMP PRIVATE(a,b,c,e) & !$OMP PRIVATE(W_abc, W_cab, W_bca, W_bac, W_cba, W_acb, & !$OMP V_abc, V_cab, V_bca, V_bac, V_cba, V_acb ) & - !$OMP PRIVATE(i,j,k,e,delta,delta_abc) & !$OMP DEFAULT(SHARED) allocate( W_abc(nO,nO,nO), W_cab(nO,nO,nO), W_bca(nO,nO,nO), & W_bac(nO,nO,nO), W_cba(nO,nO,nO), W_acb(nO,nO,nO), & @@ -119,46 +119,18 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy) do a = 1, nV do b = a+1, nV do c = b+1, nV - delta_abc = f_v(a) + f_v(b) + f_v(c) - call form_w_abc(nO,nV,a,b,c,T_voov,T_oovv,X_vovv,X_ooov,W_abc,W_cba,W_bca,W_cab,W_bac,W_acb) - call form_v_abc(nO,nV,a,b,c,t1,X_oovv,W_abc,V_abc,W_cba,V_cba,W_bca,V_bca,W_cab,V_cab,W_bac,V_bac,W_acb,V_acb) - do k = 1, nO - do j = 1, nO - do i = 1, nO - delta = 1.d0 / (f_o(i) + f_o(j) + f_o(k) - delta_abc) - e = e + delta * ( & - (4d0 * (W_abc(i,j,k) - W_cba(i,j,k)) + & - W_bca(i,j,k) - W_bac(i,j,k) + & - W_cab(i,j,k) - W_acb(i,j,k) ) * (V_abc(i,j,k) - V_cba(i,j,k)) + & - (4d0 * (W_acb(i,j,k) - W_bca(i,j,k)) + & - W_cba(i,j,k) - W_cab(i,j,k) + & - W_bac(i,j,k) - W_abc(i,j,k) ) * (V_acb(i,j,k) - V_bca(i,j,k)) + & - (4d0 * (W_bac(i,j,k) - W_cab(i,j,k)) + & - W_acb(i,j,k) - W_abc(i,j,k) + & - W_cba(i,j,k) - W_bca(i,j,k) ) * (V_bac(i,j,k) - V_cab(i,j,k)) ) - enddo - enddo - enddo + e = e + ccsd_t_task_abc(a,b,c,nO,nV,t1,T_oovv,T_voov,V_abc, & + V_acb,V_bac,V_bca,V_cab,V_cba,W_abc,W_acb,W_bac, & + W_bca,W_cab,W_cba,X_ooov,X_oovv,X_vovv,f_o,f_v) enddo - enddo - c = a - do b = 1, nV - if (b == c) cycle - delta_abc = f_v(a) + f_v(b) + f_v(c) - call form_w_abc(nO,nV,a,b,c,T_voov,T_oovv,X_vovv,X_ooov,W_abc,W_cba,W_bca,W_cab,W_bac,W_acb) - call form_v_abc(nO,nV,a,b,c,t1,X_oovv,W_abc,V_abc,W_cba,V_cba,W_bca,V_bca,W_cab,V_cab,W_bac,V_bac,W_acb,V_acb) - do k = 1, nO - do j = 1, nO - do i = 1, nO - delta = 1.0d0 / (f_o(i) + f_o(j) + f_o(k) - delta_abc) - e = e + delta * ( & - (4d0 * W_abc(i,j,k) + W_bca(i,j,k) + W_cab(i,j,k)) * (V_abc(i,j,k) - V_cba(i,j,k)) + & - (4d0 * W_acb(i,j,k) + W_cba(i,j,k) + W_bac(i,j,k)) * (V_acb(i,j,k) - V_bca(i,j,k)) + & - (4d0 * W_bac(i,j,k) + W_acb(i,j,k) + W_cba(i,j,k)) * (V_bac(i,j,k) - V_cab(i,j,k)) ) - enddo - enddo - enddo + e = e + ccsd_t_task_aba(a,b,nO,nV,t1,T_oovv,T_voov,V_abc, & + V_acb,V_bac,V_bca,V_cab,V_cba,W_abc,W_acb,W_bac, & + W_bca,W_cab,W_cba,X_ooov,X_oovv,X_vovv,f_o,f_v) + + e = e + ccsd_t_task_aba(b,a,nO,nV,t1,T_oovv,T_voov,V_abc, & + V_acb,V_bac,V_bca,V_cab,V_cba,W_abc,W_acb,W_bac, & + W_bca,W_cab,W_cba,X_ooov,X_oovv,X_vovv,f_o,f_v) enddo enddo !$OMP END DO NOWAIT @@ -178,6 +150,91 @@ subroutine ccsd_par_t_space_v3(nO,nV,t1,t2,f_o,f_v,v_vvvo,v_vvoo,v_vooo,energy) end +double precision function ccsd_t_task_abc(a,b,c,nO,nV,t1,T_oovv,T_voov,& + V_abc,V_acb,V_bac,V_bca,V_cab,V_cba, & + W_abc,W_acb,W_bac,W_bca,W_cab,W_cba, & + X_ooov,X_oovv,X_vovv,f_o,f_v) result(e) + implicit none + integer, intent(in) :: nO,nV,a,b,c + double precision, intent(in) :: t1(nO,nV), f_o(nO), f_v(nV) + double precision, intent(in) :: X_oovv(nO,nO,nV,nV) + double precision, intent(in) :: T_voov(nV,nO,nO,nV), T_oovv(nO,nO,nV,nV) + double precision, intent(in) :: X_vovv(nV,nO,nV,nV), X_ooov(nO,nO,nO,nV) + double precision, intent(in) :: W_abc(nO,nO,nO), W_cab(nO,nO,nO), W_bca(nO,nO,nO) + double precision, intent(in) :: W_bac(nO,nO,nO), W_cba(nO,nO,nO), W_acb(nO,nO,nO) + double precision, intent(in) :: V_abc(nO,nO,nO), V_cab(nO,nO,nO), V_bca(nO,nO,nO) + double precision, intent(in) :: V_bac(nO,nO,nO), V_cba(nO,nO,nO), V_acb(nO,nO,nO) + + double precision :: delta, delta_abc + integer :: i,j,k + + delta_abc = f_v(a) + f_v(b) + f_v(c) + e = 0.d0 + + call form_w_abc(nO,nV,a,b,c,T_voov,T_oovv,X_vovv,X_ooov,W_abc,W_cba,W_bca,W_cab,W_bac,W_acb) + + call form_v_abc(nO,nV,a,b,c,t1,X_oovv,W_abc,V_abc,W_cba,V_cba,W_bca,V_bca,W_cab,V_cab,W_bac,V_bac,W_acb,V_acb) + + do k = 1, nO + do j = 1, nO + do i = 1, nO + delta = 1.d0 / (f_o(i) + f_o(j) + f_o(k) - delta_abc) + e = e + delta * ( & + (4d0 * (W_abc(i,j,k) - W_cba(i,j,k)) + & + W_bca(i,j,k) - W_bac(i,j,k) + & + W_cab(i,j,k) - W_acb(i,j,k) ) * (V_abc(i,j,k) - V_cba(i,j,k)) +& + (4d0 * (W_acb(i,j,k) - W_bca(i,j,k)) + & + W_cba(i,j,k) - W_cab(i,j,k) + & + W_bac(i,j,k) - W_abc(i,j,k) ) * (V_acb(i,j,k) - V_bca(i,j,k)) +& + (4d0 * (W_bac(i,j,k) - W_cab(i,j,k)) + & + W_acb(i,j,k) - W_abc(i,j,k) + & + W_cba(i,j,k) - W_bca(i,j,k) ) * (V_bac(i,j,k) - V_cab(i,j,k)) ) + enddo + enddo + enddo + +end + +double precision function ccsd_t_task_aba(a,b,nO,nV,t1,T_oovv,T_voov,& + V_abc,V_acb,V_bac,V_bca,V_cab,V_cba, & + W_abc,W_acb,W_bac,W_bca,W_cab,W_cba, & + X_ooov,X_oovv,X_vovv,f_o,f_v) result(e) + implicit none + integer, intent(in) :: nO,nV,a,b + double precision, intent(in) :: t1(nO,nV), f_o(nO), f_v(nV) + double precision, intent(in) :: X_oovv(nO,nO,nV,nV) + double precision, intent(in) :: T_voov(nV,nO,nO,nV), T_oovv(nO,nO,nV,nV) + double precision, intent(in) :: X_vovv(nV,nO,nV,nV), X_ooov(nO,nO,nO,nV) + double precision, intent(in) :: W_abc(nO,nO,nO), W_cab(nO,nO,nO), W_bca(nO,nO,nO) + double precision, intent(in) :: W_bac(nO,nO,nO), W_cba(nO,nO,nO), W_acb(nO,nO,nO) + double precision, intent(in) :: V_abc(nO,nO,nO), V_cab(nO,nO,nO), V_bca(nO,nO,nO) + double precision, intent(in) :: V_bac(nO,nO,nO), V_cba(nO,nO,nO), V_acb(nO,nO,nO) + + double precision :: delta, delta_abc + integer :: i,j,k + + delta_abc = f_v(a) + f_v(b) + f_v(a) + e = 0.d0 + + call form_w_abc(nO,nV,a,b,a,T_voov,T_oovv,X_vovv,X_ooov,W_abc,W_cba,W_bca,W_cab,W_bac,W_acb) + + call form_v_abc(nO,nV,a,b,a,t1,X_oovv,W_abc,V_abc,W_cba,V_cba,W_bca,V_bca,W_cab,V_cab,W_bac,V_bac,W_acb,V_acb) + + do k = 1, nO + do j = 1, nO + do i = 1, nO + delta = 1.d0 / (f_o(i) + f_o(j) + f_o(k) - delta_abc) + e = e + delta * ( & + (4d0 * W_abc(i,j,k) + W_bca(i,j,k) + W_cab(i,j,k)) * (V_abc(i,j,k) - V_cba(i,j,k)) + & + (4d0 * W_acb(i,j,k) + W_cba(i,j,k) + W_bac(i,j,k)) * (V_acb(i,j,k) - V_bca(i,j,k)) + & + (4d0 * W_bac(i,j,k) + W_acb(i,j,k) + W_cba(i,j,k)) * (V_bac(i,j,k) - V_cab(i,j,k)) ) + + enddo + enddo + enddo + +end + subroutine form_w_abc(nO,nV,a,b,c,T_voov,T_oovv,X_vovv,X_ooov,W_abc,W_cba,W_bca,W_cab,W_bac,W_acb) implicit none diff --git a/src/ccsd/ccsd_t_space_orb_stoch.irp.f b/src/ccsd/ccsd_t_space_orb_stoch.irp.f new file mode 100644 index 00000000..e8fae5cd --- /dev/null +++ b/src/ccsd/ccsd_t_space_orb_stoch.irp.f @@ -0,0 +1,320 @@ +! 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(out) :: energy + + double precision, allocatable :: W(:,:,:,:,:,:) + double precision, allocatable :: V(:,:,:,:,:,:) + double precision, allocatable :: W_abc(:,:,:), W_cab(:,:,:), W_bca(:,:,:) + double precision, allocatable :: W_bac(:,:,:), W_cba(:,:,:), W_acb(:,:,:) + double precision, allocatable :: V_abc(:,:,:), V_cab(:,:,:), V_bca(:,:,:) + double precision, allocatable :: V_bac(:,:,:), V_cba(:,:,:), V_acb(:,:,:) + 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 + + 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 END PARALLEL + + double precision, external :: ccsd_t_task_aba + double precision, external :: ccsd_t_task_abc + + double precision, allocatable :: memo(:), Pabc(:), waccu(:) + logical , allocatable :: computed(:) + integer*2 , allocatable :: abc(:,:) + integer*8 :: Nabc, i8 + integer*8, allocatable :: iorder(:) + double precision :: eocc + double precision :: Pabc_norm, sum_w + + + ! 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), computed(Nabc), Pabc(Nabc), waccu(0:Nabc)) + allocate (abc(4,Nabc), iorder(Nabc)) + +! eocc = 3.d0/dble(nO) * sum(f_o(1:nO)) + memo(:) = 0.d0 + computed(:) = .False. + Nabc = 0_8 + do a = 1, nV + do b = a+1, nV + do c = b+1, nV + Nabc = Nabc + 1_8 +! Pabc(Nabc) = 1.d0/((f_v(a) + f_v(b) + f_v(c))*(f_v(a)*f_v(b)*f_v(c))**(1.d0/2.d0)) +! Pabc(Nabc) = 1.d0/((f_v(a) + f_v(b) + f_v(c))**2) + Pabc(Nabc) = 1.d0/(f_v(a) + f_v(b) + f_v(c)) + abc(1,Nabc) = a + abc(2,Nabc) = b + abc(3,Nabc) = c + enddo + + Nabc = Nabc + 1_8 + abc(1,Nabc) = a + abc(2,Nabc) = b + abc(3,Nabc) = a +! Pabc(Nabc) = 1.d0/((f_v(a) + f_v(b) + f_v(a))*(f_v(a)*f_v(b)*f_v(a))**(1.d0/2.d0)) +! Pabc(Nabc) = 1.d0/((f_v(a) + f_v(b) + f_v(a))**2) + Pabc(Nabc) = 1.d0/(2.d0*f_v(a) + f_v(b)) + + Nabc = Nabc + 1_8 + abc(1,Nabc) = b + abc(2,Nabc) = a + abc(3,Nabc) = b +! Pabc(Nabc) = 1.d0/((f_v(a) + f_v(b) + f_v(b))*(f_v(b)*f_v(a)*f_v(b))**(1.d0/2.d0)) +! Pabc(Nabc) = 1.d0/((f_v(a) + f_v(b) + f_v(b))**2) + Pabc(Nabc) = 1.d0/(f_v(a) + 2.d0*f_v(b)) + enddo + enddo + + do i8=1,Nabc + iorder(i8) = i8 + enddo + + ! Sort triplets in decreasing Pabc + call dsort_big(Pabc, iorder, Nabc) + + ! Normalize + Pabc_norm = 0.d0 + do i8=Nabc,1,-1 + Pabc_norm = Pabc_norm + Pabc(i8) + enddo + Pabc_norm = 1.d0/Pabc_norm + do i8=Nabc,1,-1 + Pabc(i8) = Pabc(i8) * Pabc_norm + enddo + + call i8set_order_big(abc, iorder, Nabc) + + + ! Cumulative distribution for sampling + waccu(Nabc) = 0.d0 + sum_w = 0.d0 + do i8=Nabc-1,1,-1 + waccu(i8) = waccu(i8+1) - Pabc(i8) + enddo + waccu(:) = waccu(:) + 1.d0 + waccu(0) = 0.d0 + + Pabc(:) = 1.d0/Pabc(:) * (1.d0/3.d0) + + logical :: converged + double precision :: ET, ET2, eta, variance, average, error, sample + integer*8 :: isample, ieta, Ncomputed + integer*8, external :: find_sample + + allocate( W_abc(nO,nO,nO), W_cab(nO,nO,nO), W_bca(nO,nO,nO), & + W_bac(nO,nO,nO), W_cba(nO,nO,nO), W_acb(nO,nO,nO), & + V_abc(nO,nO,nO), V_cab(nO,nO,nO), V_bca(nO,nO,nO), & + V_bac(nO,nO,nO), V_cba(nO,nO,nO), V_acb(nO,nO,nO) ) + + converged = .False. + ET = 0.d0 + ET2 = 0.d0 + Ncomputed = 0_8 + isample = 0_8 + + average = 0.d0 + variance = 0.d0 + double precision :: t00, t01 + call wall_time(t00) +! do ieta=1,Nabc + do while (.not.converged) + call random_number(eta) +! eta = eta/dble(1000) +! do k=0,1000-1 +! ieta = find_sample(eta+dble(k)/dble(1000),waccu,Nabc) + ieta = find_sample(eta,waccu,Nabc) + isample = isample+1_8 + + if (.not.computed(ieta)) then + a = abc(1,ieta) + b = abc(2,ieta) + c = abc(3,ieta) + if (a/=c) then + memo(ieta) = ccsd_t_task_abc(a,b,c,nO,nV,t1,T_oovv,T_voov,V_abc, & + V_acb,V_bac,V_bca,V_cab,V_cba,W_abc,W_acb,W_bac, & + W_bca,W_cab,W_cba,X_ooov,X_oovv,X_vovv,f_o,f_v) + else + memo(ieta) = ccsd_t_task_aba(a,b,nO,nV,t1,T_oovv,T_voov,V_abc, & + V_acb,V_bac,V_bca,V_cab,V_cba,W_abc,W_acb,W_bac, & + W_bca,W_cab,W_cba,X_ooov,X_oovv,X_vovv,f_o,f_v) + endif + computed(ieta) = .True. + Ncomputed += 1_8 + call wall_time(t01) + if (t01-t00 > 1.d0) then + t00 = t01 + print *, average, dsqrt(variance/dble(isample)), real(Ncomputed)/real(Nabc), real(isample)/real(Nabc) + endif +! print *, memo(ieta), Pabc(ieta), memo(ieta) * Pabc(ieta) + endif + sample = memo(ieta) * Pabc(ieta) + ET = ET + sample + ET2 = ET2 + sample*sample + average = ET/dble(isample) + variance = ET2/dble(isample) - average*average + converged = (Ncomputed >= (Nabc*90_8)/100_8) .or. (isample>=1000*Nabc) +! enddo + enddo + print *, average, dsqrt(variance/dble(isample)), real(Ncomputed)/real(Nabc), real(isample)/real(Nabc) + energy = average + +! !$OMP PARALLEL & +! !$OMP PRIVATE(a,b,c,e) & +! !$OMP PRIVATE(W_abc, W_cab, W_bca, W_bac, W_cba, W_acb, & +! !$OMP V_abc, V_cab, V_bca, V_bac, V_cba, V_acb ) & +! !$OMP DEFAULT(SHARED) +! allocate( W_abc(nO,nO,nO), W_cab(nO,nO,nO), W_bca(nO,nO,nO), & +! W_bac(nO,nO,nO), W_cba(nO,nO,nO), W_acb(nO,nO,nO), & +! V_abc(nO,nO,nO), V_cab(nO,nO,nO), V_bca(nO,nO,nO), & +! V_bac(nO,nO,nO), V_cba(nO,nO,nO), V_acb(nO,nO,nO) ) +! e = 0d0 +! !$OMP DO SCHEDULE(dynamic) +! do a = 1, nV +! do b = a+1, nV +! do c = b+1, nV +! e = e + ccsd_t_task_abc(a,b,c,nO,nV,t1,T_oovv,T_voov,V_abc, & +! V_acb,V_bac,V_bca,V_cab,V_cba,W_abc,W_acb,W_bac, & +! W_bca,W_cab,W_cba,X_ooov,X_oovv,X_vovv,f_o,f_v) +! enddo +! enddo +! +! do b = 1, nV +! if (b == a) cycle +! e = e + ccsd_t_task_aba(a,b,nO,nV,t1,T_oovv,T_voov,V_abc, & +! V_acb,V_bac,V_bca,V_cab,V_cba,W_abc,W_acb,W_bac, & +! W_bca,W_cab,W_cba,X_ooov,X_oovv,X_vovv,f_o,f_v) +! enddo +! enddo +! !$OMP END DO NOWAIT +! +! !$OMP CRITICAL +! energy = energy + e +! !$OMP END CRITICAL +! +! deallocate(W_abc, W_cab, W_bca, W_bac, W_cba, W_acb, & +! V_abc, V_cab, V_bca, V_bac, V_cba, V_acb ) +! +! !$OMP END PARALLEL + + deallocate(X_vovv,X_ooov,T_voov,T_oovv) +end + + +integer*8 function find_sample(v, w, n) + implicit none + BEGIN_DOC +! Finds sample v in weights w + END_DOC + integer*8, intent(in) :: n + double precision, intent(in) :: v, w(0:n) + integer*8 :: i,l,r + + l=0 + r=n + + 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 + if (w(r) /= w(i)) then + exit + endif + enddo + find_sample = r-1 +end function +