subroutine form_r2_nc(cFoo,cFov,cFvv,cWoooo,cWvvvv,cWovvo,r2) ! Form t2 residues in non-canonical CCSD implicit none ! Input variables double precision,intent(in) :: cFoo(spin_occ_num,spin_occ_num) double precision,intent(in) :: cFov(spin_occ_num,spin_vir_num) double precision,intent(in) :: cFvv(spin_vir_num,spin_vir_num) double precision,intent(in) :: cWoooo(spin_occ_num,spin_occ_num,spin_occ_num,spin_occ_num) double precision,intent(in) :: cWvvvv(spin_vir_num,spin_vir_num,spin_vir_num,spin_vir_num) double precision,intent(in) :: cWovvo(spin_occ_num,spin_vir_num,spin_vir_num,spin_occ_num) double precision :: x ! Local variables integer :: i,j,m,n integer :: a,b,e,f ! Output variables double precision,intent(out) :: r2(spin_occ_num,spin_occ_num,spin_vir_num,spin_vir_num) r2(:,:,:,:) = OOVV(:,:,:,:) do e=1,spin_vir_num do b=1,spin_vir_num do a=1,spin_vir_num do j=1,spin_occ_num do i=1,spin_occ_num r2(i,j,a,b) = r2(i,j,a,b) + t2_cc(i,j,a,e)*cFvv(b,e) end do end do end do end do end do do e=1,spin_vir_num do b=1,spin_vir_num do a=1,spin_vir_num do j=1,spin_occ_num do i=1,spin_occ_num r2(i,j,a,b) = r2(i,j,a,b) - t2_cc(i,j,b,e)*cFvv(a,e) end do end do end do end do end do do b=1,spin_vir_num do e=1,spin_vir_num do a=1,spin_vir_num do j=1,spin_occ_num do i=1,spin_occ_num x = 0.5d0*t2_cc(i,j,a,e) if (x /= 0.d0) then do m=1,spin_occ_num r2(i,j,a,b) = r2(i,j,a,b) - x*t1_cc(m,b)*cFov(m,e) end do endif end do end do end do end do end do do e=1,spin_vir_num do b=1,spin_vir_num do a=1,spin_vir_num do j=1,spin_occ_num do i=1,spin_occ_num x = 0.5d0*t2_cc(i,j,b,e) if (x /= 0.d0) then do m=1,spin_occ_num r2(i,j,a,b) = r2(i,j,a,b) + x*t1_cc(m,a)*cFov(m,e) end do endif end do end do end do end do end do do b=1,spin_vir_num do a=1,spin_vir_num do j=1,spin_occ_num do m=1,spin_occ_num x = cFoo(m,j) do i=1,spin_occ_num r2(i,j,a,b) = r2(i,j,a,b) - t2_cc(i,m,a,b)*x end do end do end do end do end do do b=1,spin_vir_num do a=1,spin_vir_num do j=1,spin_occ_num do i=1,spin_occ_num do m=1,spin_occ_num r2(i,j,a,b) = r2(i,j,a,b) + t2_cc(j,m,a,b)*cFoo(m,i) end do end do end do end do end do do b=1,spin_vir_num do a=1,spin_vir_num do e=1,spin_vir_num do m=1,spin_occ_num x = 0.5d0*cFov(m,e) if (x == 0.d0) cycle do j=1,spin_occ_num do i=1,spin_occ_num r2(i,j,a,b) = r2(i,j,a,b) - x*t2_cc(i,m,a,b)*t1_cc(j,e) end do end do end do end do end do end do do b=1,spin_vir_num do a=1,spin_vir_num do e=1,spin_vir_num do m=1,spin_occ_num x = 0.5d0*cFov(m,e) do j=1,spin_occ_num do i=1,spin_occ_num r2(i,j,a,b) = r2(i,j,a,b) + x*t2_cc(j,m,a,b)*t1_cc(i,e) end do end do end do end do end do end do do b=1,spin_vir_num do a=1,spin_vir_num do j=1,spin_occ_num do i=1,spin_occ_num do n=1,spin_occ_num do m=1,spin_occ_num r2(i,j,a,b) = r2(i,j,a,b) + 0.5d0*tau_cc(m,n,a,b)*cWoooo(m,n,i,j) end do end do end do end do end do end do do f=1,spin_vir_num do e=1,spin_vir_num do b=1,spin_vir_num do a=1,spin_vir_num x = 0.5d0*cWvvvv(a,b,e,f) do j=1,spin_occ_num do i=1,spin_occ_num r2(i,j,a,b) = r2(i,j,a,b) + x*tau_cc(i,j,e,f) end do end do end do end do end do end do do b=1,spin_vir_num do a=1,spin_vir_num do j=1,spin_occ_num do e=1,spin_vir_num do m=1,spin_occ_num do i=1,spin_occ_num r2(i,j,a,b) = r2(i,j,a,b) + t2_cc(i,m,a,e)*cWovvo(m,b,e,j) end do end do end do end do end do end do do b=1,spin_vir_num do a=1,spin_vir_num do j=1,spin_occ_num do e=1,spin_vir_num do m=1,spin_occ_num x = t1_cc(m,a)*OVVO(m,b,e,j) do i=1,spin_occ_num r2(i,j,a,b) = r2(i,j,a,b) - t1_cc(i,e)*x end do end do end do end do end do end do do b=1,spin_vir_num do e=1,spin_vir_num do a=1,spin_vir_num do j=1,spin_occ_num do i=1,spin_occ_num do m=1,spin_occ_num r2(i,j,a,b) = r2(i,j,a,b) - t2_cc(j,m,a,e)*cWovvo(m,b,e,i) end do end do end do end do end do end do do b=1,spin_vir_num do a=1,spin_vir_num do e=1,spin_vir_num do j=1,spin_occ_num do i=1,spin_occ_num do m=1,spin_occ_num r2(i,j,a,b) = r2(i,j,a,b) + t1_cc(j,e)*t1_cc(m,a)*OVVO(m,b,e,i) end do end do end do end do end do end do do e=1,spin_vir_num do b=1,spin_vir_num do a=1,spin_vir_num do j=1,spin_occ_num do m=1,spin_occ_num do i=1,spin_occ_num r2(i,j,a,b) = r2(i,j,a,b) - t2_cc(i,m,b,e)*cWovvo(m,a,e,j) end do end do end do end do end do end do do b=1,spin_vir_num do a=1,spin_vir_num do j=1,spin_occ_num do e=1,spin_vir_num do i=1,spin_occ_num do m=1,spin_occ_num r2(i,j,a,b) = r2(i,j,a,b) + t1_cc(i,e)*t1_cc(m,b)*OVVO(m,a,e,j) end do end do end do end do end do end do do e=1,spin_vir_num do b=1,spin_vir_num do a=1,spin_vir_num do j=1,spin_occ_num do i=1,spin_occ_num do m=1,spin_occ_num r2(i,j,a,b) = r2(i,j,a,b) + t2_cc(j,m,b,e)*cWovvo(m,a,e,i) end do end do end do end do end do end do do b=1,spin_vir_num do e=1,spin_vir_num do a=1,spin_vir_num do j=1,spin_occ_num do i=1,spin_occ_num do m=1,spin_occ_num r2(i,j,a,b) = r2(i,j,a,b) - t1_cc(j,e)*t1_cc(m,b)*OVVO(m,a,e,i) end do end do end do end do end do end do do b=1,spin_vir_num do a=1,spin_vir_num do j=1,spin_occ_num do e=1,spin_vir_num do i=1,spin_occ_num r2(i,j,a,b) = r2(i,j,a,b) + t1_cc(i,e)*VVVO(a,b,e,j) end do end do end do end do end do do b=1,spin_vir_num do a=1,spin_vir_num do e=1,spin_vir_num do i=1,spin_occ_num do j=1,spin_occ_num r2(i,j,a,b) = r2(i,j,a,b) - t1_cc(j,e)*VVVO(a,b,e,i) end do end do end do end do end do do b=1,spin_vir_num do a=1,spin_vir_num do j=1,spin_occ_num do i=1,spin_occ_num do m=1,spin_occ_num r2(i,j,a,b) = r2(i,j,a,b) - t1_cc(m,a)*OVOO(m,b,i,j) end do end do end do end do end do do b=1,spin_vir_num do a=1,spin_vir_num do j=1,spin_occ_num do i=1,spin_occ_num do m=1,spin_occ_num r2(i,j,a,b) = r2(i,j,a,b) + t1_cc(m,b)*OVOO(m,a,i,j) end do end do end do end do end do ! Final expression of the t2 residue r2(:,:,:,:) = delta_oovv(:,:,:,:)*t2_cc(:,:,:,:) - r2(:,:,:,:) end subroutine form_r2_nc