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22 lines
900 B
OCaml
22 lines
900 B
OCaml
(** Data structure for Atomic Orbitals. *)
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type t = private
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{
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basis : Basis.t ; (* One-electron basis set *)
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overlap : Overlap.t lazy_t; (* Overlap matrix *)
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ortho : Orthonormalization.t lazy_t; (* Orthonormalization matrix of the overlap *)
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eN_ints : NucInt.t lazy_t; (* Electron-nucleus potential integrals *)
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ee_ints : ERI.t lazy_t; (* Electron-electron potential integrals *)
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kin_ints : KinInt.t lazy_t; (* Kinetic energy integrals *)
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cartesian : bool ; (* If true, use cartesian Gaussians (6d, 10f, ...) *)
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}
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val make : cartesian:bool -> basis:Basis.t -> Nuclei.t -> t
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(** Creates the data structure for atomic orbitals from a {Basis.t} and the
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molecular geometry {Nuclei.t} *)
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(** {2 Tests} *)
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val test_case : t -> unit Alcotest.test_case list
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