mirror of https://gitlab.com/scemama/QCaml.git
16 lines
459 B
OCaml
16 lines
459 B
OCaml
(** Electron-Nucleus attractive potential integrals, expressed as a matrix in a {Basis.t}.
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{% $$
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V_{ij} = \left \langle \chi_i \left| \sum_A \frac{-Z_A}{ | \mathbf{r} - \mathbf{R}_A |} \right| \chi_j \right \rangle
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$$ %}
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*)
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type t = Lacaml.D.Mat.t
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val of_basis_nuclei : basis:Basis.t -> Nuclei.t -> t
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(** Build from a {Basis.t} and the nuclei (coordinates and charges). *)
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val to_file : filename:string -> t -> unit
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(** Write the integrals in a file. *)
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