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70 lines
1.8 KiB
OCaml
70 lines
1.8 KiB
OCaml
(** Data structure for Atomic Orbitals. *)
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module GB = Qcaml_gaussian_basis
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module GI = Qcaml_gaussian_integrals
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type t =
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{
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basis : GB.Basis.t ;
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overlap : GI.Overlap.t lazy_t;
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multipole : GI.Multipole.t lazy_t;
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ortho : GI.Orthonormalization.t lazy_t;
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eN_ints : GI.Electron_nucleus.t lazy_t;
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kin_ints : GI.Kinetic.t lazy_t;
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ee_ints : GI.Eri.t lazy_t;
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ee_lr_ints : GI.Eri_long_range.t lazy_t;
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f12_ints : GI.F12.t lazy_t;
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f12_over_r12_ints : GI.Screened_eri.t lazy_t;
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}
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(*
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(** {1 Accessors} *)
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val basis : t -> Basis.t
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(** One-electron basis set *)
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val overlap : t -> Overlap.t
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(** Overlap matrix *)
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val multipole : t -> Multipole.t
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(** Multipole matrices *)
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val ortho : t -> Orthonormalization.t
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(** Orthonormalization matrix of the overlap *)
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val eN_ints : t -> NucInt.t
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(** Electron-nucleus potential integrals *)
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val ee_ints : t -> ERI.t
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(** Electron-electron potential integrals *)
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val ee_lr_ints : t -> ERI_lr.t
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(** Electron-electron long-range potential integrals *)
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val f12_ints : t -> F12.t
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(** Electron-electron potential integrals *)
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val kin_ints : t -> KinInt.t
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(** Kinetic energy integrals *)
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val cartesian : t -> bool
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(** If true, use cartesian Gaussians (6d, 10f, ...) *)
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val values : t -> Coordinate.t -> Vec.t
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(** Values of the AOs evaluated at a given point *)
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(** {1 Creators} *)
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val make : cartesian:bool -> basis:Basis.t -> ?f12:F12factor.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 : string -> t -> unit Alcotest.test_case list
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*)
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