Projection ========== Chemical projection ------------------- There may be several possible schemes for the chemical projection. E1 ^^ .. math:: :nowrap: \begin{align} w_{\mathbf{k}, \textrm{XX}'} &= \left( \hat{P}^{\mathbf{k}} \hat{P}^{\textrm{X}} \tilde{\mathbf{v}} \right)^{\dagger} \left( \hat{P}^{\mathbf{k}} \hat{P}^{\textrm{X}'} \tilde{\mathbf{v}} \right) \end{align} Generally this scheme causes cross terms, which can be negative. E2 ^^ .. math:: :nowrap: \begin{gather} w_{\mathbf{k}} = \left| \hat{P}^{\mathbf{k}} \tilde{\mathbf{v}} \right|^{2} \\ w_{\textrm{X}} = \left| \hat{P}^{\textrm{X}} \tilde{\mathbf{v}} \right|^{2} \\ w_{\mathbf{k}, \textrm{X}} \equiv w_{\mathbf{k}} w_{\textrm{X}} \end{gather} This scheme does not cause cross terms. Instead, :math:`w_{\mathbf{k}, \textrm{X}'}/w_{\mathbf{k}, \textrm{X}}` does no longer depend on :math:`\mathbf{k}`.