! Main subroutine ccsd_par_t_space_v3(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(:,:,:), V_abc(:,:,:) double precision, allocatable :: W_cab(:,:,:), W_cba(:,:,:) double precision, allocatable :: W_bca(:,:,:), V_cba(:,:,:) double precision, allocatable :: X_vvvo(:,:,:,:), X_ovoo(:,:,:,:), X_vvoo(:,:,:,:) double precision, allocatable :: T_vvoo(:,:,:,:), T_ovvo(:,:,:,:), T_vo(:,:) integer :: i,j,k,l,a,b,c,d double precision :: e,ta,tb, delta, delta_abc !allocate(W(nV,nV,nV,nO,nO,nO)) !allocate(V(nV,nV,nV,nO,nO,nO)) allocate(W_abc(nO,nO,nO), V_abc(nO,nO,nO), W_cab(nO,nO,nO)) allocate(W_bca(nO,nO,nO), V_cba(nO,nO,nO), W_cba(nO,nO,nO)) allocate(X_vvvo(nV,nV,nV,nO), X_ovoo(nO,nV,nO,nO), X_vvoo(nV,nV,nO,nO)) allocate(T_vvoo(nV,nV,nO,nO), T_ovvo(nO,nV,nV,nO), T_vo(nV,nO)) ! Temporary arrays !$OMP PARALLEL & !$OMP SHARED(nO,nV,T_vvoo,T_ovvo,T_vo,X_vvvo,X_ovoo,X_vvoo, & !$OMP t1,t2,v_vvvo,v_vooo,v_vvoo) & !$OMP PRIVATE(a,b,c,d,i,j,k,l) & !$OMP DEFAULT(NONE) !v_vvvo(b,a,d,i) * t2(k,j,c,d) & !X_vvvo(d,b,a,i) * T_vvoo(d,c,k,j) !$OMP DO collapse(3) do i = 1, nO do a = 1, nV do b = 1, nV do d = 1, nV X_vvvo(d,b,a,i) = v_vvvo(b,a,d,i) enddo enddo enddo enddo !$OMP END DO nowait !$OMP DO collapse(3) do j = 1, nO do k = 1, nO do c = 1, nV do d = 1, nV T_vvoo(d,c,k,j) = t2(k,j,c,d) enddo enddo enddo enddo !$OMP END DO nowait !v_vooo(c,j,k,l) * t2(i,l,a,b) & !X_ovoo(l,c,j,k) * T_ovvo(l,a,b,i) & !$OMP DO collapse(3) do k = 1, nO do j = 1, nO do c = 1, nV do l = 1, nO X_ovoo(l,c,j,k) = v_vooo(c,j,k,l) enddo enddo enddo enddo !$OMP END DO nowait !$OMP DO collapse(3) do i = 1, nO do b = 1, nV do a = 1, nV do l = 1, nO T_ovvo(l,a,b,i) = t2(i,l,a,b) enddo enddo enddo enddo !$OMP END DO nowait !v_vvoo(b,c,j,k) * t1(i,a) & !X_vvoo(b,c,k,j) * T1_vo(a,i) & !$OMP DO collapse(3) do j = 1, nO do k = 1, nO do c = 1, nV do b = 1, nV X_vvoo(b,c,k,j) = v_vvoo(b,c,j,k) enddo enddo enddo enddo !$OMP END DO nowait !$OMP DO collapse(1) do i = 1, nO do a = 1, nV T_vo(a,i) = t1(i,a) enddo enddo !$OMP END DO !$OMP END PARALLEL call wall_time(ta) energy = 0d0 do c = 1, nV do b = 1, nV do a = 1, nV delta_abc = f_v(a) + f_v(b) + f_v(c) call form_w_abc(nO,nV,a,b,c,T_vvoo,T_ovvo,X_vvvo,X_ovoo,W_abc) call form_w_abc(nO,nV,b,c,a,T_vvoo,T_ovvo,X_vvvo,X_ovoo,W_bca) call form_w_abc(nO,nV,c,a,b,T_vvoo,T_ovvo,X_vvvo,X_ovoo,W_cab) call form_w_abc(nO,nV,c,b,a,T_vvoo,T_ovvo,X_vvvo,X_ovoo,W_cba) call form_v_abc(nO,nV,a,b,c,T_vo,X_vvoo,W_abc,V_abc) call form_v_abc(nO,nV,c,b,a,T_vo,X_vvoo,W_cba,V_cba) !$OMP PARALLEL & !$OMP SHARED(energy,nO,a,b,c,W_abc,W_cab,W_bca,V_abc,V_cba,f_o,f_v,delta_abc)& !$OMP PRIVATE(i,j,k,e,delta) & !$OMP DEFAULT(NONE) e = 0d0 !$OMP DO do i = 1, nO do j = 1, nO do k = 1, nO delta = 1d0 / (f_o(i) + f_o(j) + f_o(k) - delta_abc) !energy = energy + (4d0 * W(i,j,k,a,b,c) + W(i,j,k,b,c,a) + W(i,j,k,c,a,b)) * (V(i,j,k,a,b,c) - V(i,j,k,c,b,a)) / (cc_space_f_o(i) + cc_space_f_o(j) + cc_space_f_o(k) - cc_space_f_v(a) - cc_space_f_v(b) - cc_space_f_v(c)) !delta_ooovvv(i,j,k,a,b,c) e = e + (4d0 * W_abc(i,j,k) + W_bca(i,j,k) + W_cab(i,j,k))& * (V_abc(i,j,k) - V_cba(i,j,k)) * delta enddo enddo enddo !$OMP END DO NOWAIT !$OMP CRITICAL energy = energy + e !$OMP END CRITICAL !$OMP END PARALLEL enddo enddo call wall_time(tb) write(*,'(F12.2,A5,F12.2,A2)') dble(i)/dble(nO)*100d0, '% in ', tb - ta, ' s' enddo energy = energy / 3d0 deallocate(W_abc,V_abc,W_cab,V_cba,W_bca,X_vvvo,X_ovoo,T_vvoo,T_ovvo,T_vo) !deallocate(V,W) end subroutine form_w_abc(nO,nV,a,b,c,T_vvoo,T_ovvo,X_vvvo,X_ovoo,W_abc) implicit none integer, intent(in) :: nO,nV,a,b,c !double precision, intent(in) :: t2(nO,nO,nV,nV) double precision, intent(in) :: T_vvoo(nV,nV,nO,nO), T_ovvo(nO,nV,nV,nO) double precision, intent(in) :: X_vvvo(nV,nV,nV,nO), X_ovoo(nO,nV,nO,nO) double precision, intent(out) :: W_abc(nO,nO,nO) integer :: l,i,j,k,d !$OMP PARALLEL & !$OMP SHARED(nO,nV,a,b,c,T_vvoo,T_ovvo,X_vvvo,X_ovoo,W_abc) & !$OMP PRIVATE(i,j,k,d,l) & !$OMP DEFAULT(NONE) !$OMP DO collapse(3) do k = 1, nO do j = 1, nO do i = 1, nO W_abc(i,j,k) = 0.d0 do d = 1, nV W_abc(i,j,k) = W_abc(i,j,k) & + X_vvvo(d,b,a,i) * T_vvoo(d,c,k,j) & + X_vvvo(d,c,a,i) * T_vvoo(d,b,j,k) & + X_vvvo(d,a,c,k) * T_vvoo(d,b,j,i) & + X_vvvo(d,b,c,k) * T_vvoo(d,a,i,j) & + X_vvvo(d,c,b,j) * T_vvoo(d,a,i,k) & + X_vvvo(d,a,b,j) * T_vvoo(d,c,k,i) enddo do l = 1, nO W_abc(i,j,k) = W_abc(i,j,k) & - T_ovvo(l,a,b,i) * X_ovoo(l,c,j,k) & - T_ovvo(l,a,c,i) * X_ovoo(l,b,k,j) & ! bc kj - T_ovvo(l,c,a,k) * X_ovoo(l,b,i,j) & ! prev ac ik - T_ovvo(l,c,b,k) * X_ovoo(l,a,j,i) & ! prev ab ij - T_ovvo(l,b,c,j) * X_ovoo(l,a,k,i) & ! prev bc kj - T_ovvo(l,b,a,j) * X_ovoo(l,c,i,k) ! prev ac ik enddo enddo enddo enddo !$OMP END DO !$OMP END PARALLEL end ! V_abc subroutine form_v_abc(nO,nV,a,b,c,T_vo,X_vvoo,W,V) implicit none integer, intent(in) :: nO,nV,a,b,c !double precision, intent(in) :: t1(nO,nV) double precision, intent(in) :: T_vo(nV,nO) double precision, intent(in) :: X_vvoo(nV,nV,nO,nO) double precision, intent(in) :: W(nO,nO,nO) double precision, intent(out) :: V(nO,nO,nO) integer :: i,j,k !$OMP PARALLEL & !$OMP SHARED(nO,nV,a,b,c,T_vo,X_vvoo,W,V) & !$OMP PRIVATE(i,j,k) & !$OMP DEFAULT(NONE) !$OMP DO collapse(2) do k = 1, nO do j = 1, nO do i = 1, nO !V(i,j,k,a,b,c) = V(i,j,k,a,b,c) + W(i,j,k,a,b,c) & V(i,j,k) = W(i,j,k) & + X_vvoo(b,c,k,j) * T_vo(a,i) & + X_vvoo(a,c,k,i) * T_vo(b,j) & + X_vvoo(a,b,j,i) * T_vo(c,k) enddo enddo enddo !$OMP END DO !$OMP END PARALLEL end