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Anthony Scemama 2018-03-14 14:51:50 +01:00
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14
Basis/ContractedShellPair.mli
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@ -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.
*)