subroutine form_r2_nc(nO,nV,t1,t2,tau,cFoo,cFov,cFvv,cWoooo,cWvvvv,cWovvo,r2) ! Form t2 residues in non-canonical CCSD implicit none ! Input variables integer,intent(in) :: nO,nV double precision,intent(in) :: cFoo(nO,nO) double precision,intent(in) :: cFov(nO,nV) double precision,intent(in) :: cFvv(nV,nV) double precision,intent(in) :: cWoooo(nO,nO,nO,nO) double precision,intent(in) :: cWvvvv(nV,nV,nV,nV) double precision,intent(in) :: cWovvo(nO,nV,nV,nO) double precision,intent(in) :: t1(nO,nV) double precision,intent(in) :: t2(nO,nO,nV,nV) double precision,intent(in) :: tau(nO,nO,nV,nV) ! Local variables integer :: i,j,m,n integer :: a,b,e,f ! Output variables double precision,intent(out) :: r2(nO,nO,nV,nV) r2(:,:,:,:) = OOVV(:,:,:,:) do i=1,nO do j=1,nO do a=1,nV do b=1,nV do e=1,nV r2(i,j,a,b) = r2(i,j,a,b) + t2(i,j,a,e)*cFvv(b,e) r2(i,j,a,b) = r2(i,j,a,b) - t2(i,j,b,e)*cFvv(a,e) end do do m=1,nO do e=1,nV r2(i,j,a,b) = r2(i,j,a,b) - 0.5d0*t2(i,j,a,e)*t1(m,b)*cFov(m,e) r2(i,j,a,b) = r2(i,j,a,b) + 0.5d0*t2(i,j,b,e)*t1(m,a)*cFov(m,e) end do end do do m=1,nO r2(i,j,a,b) = r2(i,j,a,b) - t2(i,m,a,b)*cFoo(m,j) r2(i,j,a,b) = r2(i,j,a,b) + t2(j,m,a,b)*cFoo(m,i) end do do m=1,nO do e=1,nV r2(i,j,a,b) = r2(i,j,a,b) - 0.5d0*t2(i,m,a,b)*t1(j,e)*cFov(m,e) r2(i,j,a,b) = r2(i,j,a,b) + 0.5d0*t2(j,m,a,b)*t1(i,e)*cFov(m,e) end do end do do m=1,nO do n=1,nO r2(i,j,a,b) = r2(i,j,a,b) + 0.5d0*tau(m,n,a,b)*cWoooo(m,n,i,j) end do end do do e=1,nV do f=1,nV r2(i,j,a,b) = r2(i,j,a,b) + 0.5d0*tau(i,j,e,f)*cWvvvv(a,b,e,f) end do end do do m=1,nO do e=1,nV r2(i,j,a,b) = r2(i,j,a,b) & + t2(i,m,a,e)*cWovvo(m,b,e,j) - t1(i,e)*t1(m,a)*OVVO(m,b,e,j) & - t2(j,m,a,e)*cWovvo(m,b,e,i) + t1(j,e)*t1(m,a)*OVVO(m,b,e,i) & - t2(i,m,b,e)*cWovvo(m,a,e,j) + t1(i,e)*t1(m,b)*OVVO(m,a,e,j) & + t2(j,m,b,e)*cWovvo(m,a,e,i) - t1(j,e)*t1(m,b)*OVVO(m,a,e,i) end do end do do e=1,nV r2(i,j,a,b) = r2(i,j,a,b) + t1(i,e)*VVVO(a,b,e,j) - t1(j,e)*VVVO(a,b,e,i) end do do m=1,nO r2(i,j,a,b) = r2(i,j,a,b) - t1(m,a)*OVOO(m,b,i,j) + t1(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(:,:,:,:) - r2(:,:,:,:) end subroutine form_r2_nc