diff --git a/Basis/ContractedShellPair.mli b/Basis/ContractedShellPair.mli index 4ec7760..36f5021 100644 --- a/Basis/ContractedShellPair.mli +++ b/Basis/ContractedShellPair.mli @@ -2,12 +2,12 @@ A contracted shell pair is a product of two {!ContractedShell.t}: -{% \\[ +{% \begin{align*} \varphi_{ab}(r) & = \chi_a(r) \times \chi_b(r) \\ - & = P_a \sum_{i=1}^m_a \mathcal{N}_i^a f_i[P_a] d_i^a \exp \left( -\alpha_i^a |r-R_a|^2 \right) \times \\ - & P_b \sum_{j=1}^m_b \mathcal{N}_j^b f_j[P_b] d_j^b \exp \left( -\alpha_j^b |r-R_b|^2 \right) - & = P_a P_b \sum_{i=1}^m_a \sum_{j=1}^m_b \mathcal{N}_i^a \mathcal{N}_j^b f_i[P_a] f_j[P_b] d_i^a d_j^b \exp \left( -\alpha_i^a |r-R_a|^2 \right -\alpha_j^b |r-R_b|^2 \right) - \\] +& = P_a \sum_{i=1}^{m_a} \mathcal{N}_i^a f_i[P_a] d_i^a \exp \left( -\alpha_i^a |r-R_a|^2 \right) \times + P_b \sum_{j=1}^{m_b} \mathcal{N}_j^b f_j[P_b] d_j^b \exp \left( -\alpha_j^b |r-R_b|^2 \right) \\ +& = P_a P_b \sum_{i=1}^{m_a} \sum_{j=1}^{m_b} \left( \mathcal{N}_i^a \mathcal{N}_j^b \right) \left( f_i[P_a] f_j[P_b] \right) \left( d_i^a d_j^b \right) \exp \left( -\alpha_i^a |r-R_a|^2 -\alpha_j^b |r-R_b|^2 \right) \\ +\end{align*} %} *) @@ -28,12 +28,12 @@ val of_basis : ContractedShell.t array -> t array array (** Creates all possible contracted shell pairs from the basis set. *) val shell_a : t -> ContractedShell.t -(** Returns the first {%ContractedShell.t} {% $\chi_a$ %} which was used to +(** Returns the first {!ContractedShell.t} {% $\chi_a$ %} which was used to build the contracted shell pair. *) val shell_b : t -> ContractedShell.t -(** Returns the second {%ContractedShell.t} {% $\chi_b$ %} which was used to +(** Returns the second {!ContractedShell.t} {% $\chi_b$ %} which was used to build the contracted shell pair. *)