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@ -287,75 +287,175 @@ subroutine form_w_ijk(nO,nV,i,j,k,T_vvoo,T_ovvo,X_vvvo,X_ovoo,W)
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double precision, intent(out) :: W(nV,nV,nV)!,nO,nO,nO)
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integer :: l,a,b,c,d
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double precision, allocatable, dimension(:,:,:) :: X, Y, Z
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!W = 0d0
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!do i = 1, nO
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! do j = 1, nO
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! do k = 1, nO
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!$OMP PARALLEL &
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!$OMP SHARED(nO,nV,i,j,k,T_vvoo,T_ovvo,X_vvvo,X_ovoo,W) &
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!$OMP PRIVATE(a,b,c,d,l) &
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!$OMP DEFAULT(NONE)
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!$OMP DO collapse(2)
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do c = 1, nV
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do b = 1, nV
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do a = 1, nV
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W(a,b,c) = 0d0
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do d = 1, nV
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!W(i,j,k,a,b,c) = W(i,j,k,a,b,c) &
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W(a,b,c) = W(a,b,c) &
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! chem (bd|ai)
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! phys <ba|di>
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!+ cc_space_v_vvvo(b,a,d,i) * t2(k,j,c,d) &
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!+ cc_space_v_vvvo(c,a,d,i) * t2(j,k,b,d) & ! bc kj
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!+ cc_space_v_vvvo(a,c,d,k) * t2(j,i,b,d) & ! prev ac ik
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!+ cc_space_v_vvvo(b,c,d,k) * t2(i,j,a,d) & ! prev ab ij
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!+ cc_space_v_vvvo(c,b,d,j) * t2(i,k,a,d) & ! prev bc kj
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!+ cc_space_v_vvvo(a,b,d,j) * t2(k,i,c,d) ! prev ac ik
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+ X_vvvo(d,b,a,i) * T_vvoo(d,c,k,j) &
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+ X_vvvo(d,c,a,i) * T_vvoo(d,b,j,k) & ! bc kj
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+ X_vvvo(d,a,c,k) * T_vvoo(d,b,j,i) & ! prev ac ik
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+ X_vvvo(d,b,c,k) * T_vvoo(d,a,i,j) & ! prev ab ij
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+ X_vvvo(d,c,b,j) * T_vvoo(d,a,i,k) & ! prev bc kj
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+ X_vvvo(d,a,b,j) * T_vvoo(d,c,k,i) ! prev ac ik
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enddo
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allocate(X(nV,nV,nV))
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allocate(Y(nV,nV,nV))
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allocate(Z(nV,nV,nV))
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!$OMP PARALLEL DO
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do b = 1, nV
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do a = 1, nV
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do d = 1, nV
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Z(d,a,b) = X_vvvo(d,b,a,i)
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enddo
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enddo
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enddo
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!$OMP END DO nowait
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!$OMP END PARALLEL DO
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!$OMP DO collapse(2)
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call dgemm('T','N',nV*nV,nV,nV, 1.d0, &
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Z, nV, T_vvoo(1,1,k,j), nV, 0.d0, W, nV*nV)
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!$OMP PARALLEL DO
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do c = 1, nV
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do b = 1, nV
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do a = 1, nV
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do l = 1, nO
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!W(i,j,k,a,b,c) = W(i,j,k,a,b,c) &
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W(a,b,c) = W(a,b,c) &
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! chem (ck|jl)
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! phys <cj|kl>
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!- cc_space_v_vooo(c,j,k,l) * t2(i,l,a,b) &
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!- cc_space_v_vooo(b,k,j,l) * t2(i,l,a,c) & ! bc kj
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!- cc_space_v_vooo(b,i,j,l) * t2(k,l,c,a) & ! prev ac ik
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!- cc_space_v_vooo(a,j,i,l) * t2(k,l,c,b) & ! prev ab ij
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!- cc_space_v_vooo(a,k,i,l) * t2(j,l,b,c) & ! prev bc kj
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!- cc_space_v_vooo(c,i,k,l) * t2(j,l,b,a) ! prev ac ik
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- X_ovoo(l,c,j,k) * T_ovvo(l,a,b,i) &
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- X_ovoo(l,b,k,j) * T_ovvo(l,a,c,i) & ! bc kj
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- X_ovoo(l,b,i,j) * T_ovvo(l,c,a,k) & ! prev ac ik
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- X_ovoo(l,a,j,i) * T_ovvo(l,c,b,k) & ! prev ab ij
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- X_ovoo(l,a,k,i) * T_ovvo(l,b,c,j) & ! prev bc kj
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- X_ovoo(l,c,i,k) * T_ovvo(l,b,a,j) ! prev ac ik
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enddo
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do a = 1, nV
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do d = 1, nV
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Z(d,a,c) = X_vvvo(d,c,a,i)
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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!$OMP END PARALLEL DO
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call dgemm('T','N',nV*nV,nV,nV, 1.d0, &
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Z, nV, T_vvoo(1,1,j,k), nV, 0.d0, Y, nV*nV)
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call dgemm('T','N',nV*nV,nV,nV, 1.d0, &
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X_vvvo(1,1,1,k), nV, T_vvoo(1,1,j,i), nV, 1.d0, Y, nV*nV)
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call dgemm('T','N',nV,nV*nV,nV, 1.d0, &
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T_vvoo(1,1,i,j), nV, X_vvvo(1,1,1,k), nV, 1.d0, W, nV)
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call dgemm('T','N',nV,nV*nV,nV, 1.d0, &
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T_vvoo(1,1,i,k), nV, X_vvvo(1,1,1,j), nV, 1.d0, Y, nV)
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call dgemm('T','N',nV*nV,nV,nV, 1.d0, &
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X_vvvo(1,1,1,j), nV, T_vvoo(1,1,k,i), nV, 1.d0, W, nV*nV)
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deallocate(Z)
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allocate(Z(nO,nV,nV))
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call dgemm('T','N',nV*nV,nV,nO, -1.d0, &
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T_ovvo(1,1,1,i), nO, X_ovoo(1,1,j,k), nO, 1.d0, W, nV*nV)
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call dgemm('T','N',nV*nV,nV,nO, -1.d0, &
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T_ovvo(1,1,1,i), nO, X_ovoo(1,1,k,j), nO, 1.d0, Y, nV*nV)
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!$OMP PARALLEL DO
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do c = 1, nV
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do a = 1, nV
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do l = 1, nO
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Z(l,a,c) = T_ovvo(l,c,a,k)
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enddo
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enddo
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enddo
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!$OMP END PARALLEL DO
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call dgemm('T','N',nV*nV,nV,nO, -1.d0, &
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Z, nO, X_ovoo(1,1,i,j), nO, 1.d0, Y, nV*nV)
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call dgemm('T','N',nV,nV*nV,nO, -1.d0, &
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X_ovoo(1,1,j,i), nO, T_ovvo(1,1,1,k), nO, 1.d0, Y, nV)
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call dgemm('T','N',nV,nV*nV,nO, -1.d0, &
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X_ovoo(1,1,k,i), nO, T_ovvo(1,1,1,j), nO, 1.d0, W, nV)
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!$OMP PARALLEL DO
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do b = 1, nV
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do a = 1, nV
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do l = 1, nO
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Z(l,a,b) = T_ovvo(l,b,a,j)
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enddo
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enddo
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enddo
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!$OMP END PARALLEL DO
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call dgemm('T','N',nV*nV,nV,nO, -1.d0, &
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Z, nO, X_ovoo(1,1,i,k), nO, 1.d0, W, nV*nV)
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!$OMP PARALLEL DO
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do c = 1, nV
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do b = 1, nV
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do a = 1, nV
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W(a,b,c) = W(a,b,c) + Y(a,c,b)
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enddo
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enddo
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enddo
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!$OMP END PARALLEL DO
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deallocate(X,Y,Z)
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! !$OMP PARALLEL &
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! !$OMP SHARED(nO,nV,i,j,k,T_vvoo,T_ovvo,X_vvvo,X_ovoo,W) &
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! !$OMP PRIVATE(a,b,c,d,l) &
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! !$OMP DEFAULT(NONE)
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!
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! !$OMP DO collapse(2)
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! do c = 1, nV
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! do b = 1, nV
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! do a = 1, nV
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! W(a,b,c) = 0.d0
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!
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! do d = 1, nV
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! !W(i,j,k,a,b,c) = W(i,j,k,a,b,c) &
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! W(a,b,c) = W(a,b,c) &
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! ! chem (bd|ai)
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! ! phys <ba|di>
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! !+ cc_space_v_vvvo(b,a,d,i) * t2(k,j,c,d) &
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! !+ cc_space_v_vvvo(c,a,d,i) * t2(j,k,b,d) & ! bc kj
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! !+ cc_space_v_vvvo(a,c,d,k) * t2(j,i,b,d) & ! prev ac ik
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! !+ cc_space_v_vvvo(b,c,d,k) * t2(i,j,a,d) & ! prev ab ij
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! !+ cc_space_v_vvvo(c,b,d,j) * t2(i,k,a,d) & ! prev bc kj
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! !+ cc_space_v_vvvo(a,b,d,j) * t2(k,i,c,d) ! prev ac ik
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! + X_vvvo(d,b,a,i) * T_vvoo(d,c,k,j) &
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! + X_vvvo(d,c,a,i) * T_vvoo(d,b,j,k) & ! bc kj
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! + X_vvvo(d,a,c,k) * T_vvoo(d,b,j,i) & ! prev ac ik
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! + X_vvvo(d,b,c,k) * T_vvoo(d,a,i,j) & ! prev ab ij
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! + X_vvvo(d,c,b,j) * T_vvoo(d,a,i,k) & ! prev bc kj
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! + X_vvvo(d,a,b,j) * T_vvoo(d,c,k,i) ! prev ac ik
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! enddo
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!
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! enddo
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! enddo
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! enddo
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! !$OMP END DO nowait
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!
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! !$OMP DO collapse(2)
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! do c = 1, nV
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! do b = 1, nV
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! do a = 1, nV
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!
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! do l = 1, nO
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! !W(i,j,k,a,b,c) = W(i,j,k,a,b,c) &
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! W(a,b,c) = W(a,b,c) &
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! ! chem (ck|jl)
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! ! phys <cj|kl>
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! !- cc_space_v_vooo(c,j,k,l) * t2(i,l,a,b) &
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! !- cc_space_v_vooo(b,k,j,l) * t2(i,l,a,c) & ! bc kj
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! !- cc_space_v_vooo(b,i,j,l) * t2(k,l,c,a) & ! prev ac ik
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! !- cc_space_v_vooo(a,j,i,l) * t2(k,l,c,b) & ! prev ab ij
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! !- cc_space_v_vooo(a,k,i,l) * t2(j,l,b,c) & ! prev bc kj
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! !- cc_space_v_vooo(c,i,k,l) * t2(j,l,b,a) ! prev ac ik
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! - T_ovvo(l,a,b,i) * X_ovoo(l,c,j,k) &
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! - T_ovvo(l,a,c,i) * X_ovoo(l,b,k,j) & ! bc kj
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! - T_ovvo(l,c,a,k) * X_ovoo(l,b,i,j) & ! prev ac ik
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! - T_ovvo(l,c,b,k) * X_ovoo(l,a,j,i) & ! prev ab ij
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! - T_ovvo(l,b,c,j) * X_ovoo(l,a,k,i) & ! prev bc kj
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! - T_ovvo(l,b,a,j) * X_ovoo(l,c,i,k) ! prev ac ik
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! enddo
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!
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! enddo
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! enddo
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! enddo
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! !$OMP END DO
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! !$OMP END PARALLEL
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! enddo
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! enddo
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