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QCaml/Basis/NucInt.mli

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393 B
OCaml

(** Electron-Nucleus attractive potential integrals, expressed as a matrix in a {!Basis.t}.
{% $$
V_{ij} = \left \langle \chi_i \left| \sum_A \frac{-Z_A}{ | \mathbf{r} - \mathbf{R}_A |} \right| \chi_j \right \rangle
$$ %}
*)
include module type of MatrixOnBasis
val of_basis_nuclei : basis:Basis.t -> Nuclei.t -> t
(** Build from a {Basis.t} and the nuclei (coordinates and charges). *)