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60 lines
1.4 KiB
OCaml
60 lines
1.4 KiB
OCaml
(** Data structure for Atomic Orbitals. *)
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open Common
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open Particles
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open Linear_algebra
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open Gaussian_integrals
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open Operators
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type t
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(** {1 Accessors} *)
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val size : t -> int
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(** Number of atomic orbitals *)
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val basis : t -> Gaussian.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 -> Electron_nucleus.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_long_range.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 f12_over_r12_ints : t -> Screened_eri.t
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(** Electron-electron potential integrals *)
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val kin_ints : t -> Kinetic.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 -> Gaussian.Basis.t Vector.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 : basis:Gaussian.Basis.t -> ?operators:Operator.t list ->
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?cartesian:bool -> Nuclei.t -> t
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(** Creates the data structure for atomic orbitals from a Gaussian basis and the
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molecular geometry {Nuclei.t}.
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*)
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