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64 lines
1.5 KiB
OCaml
64 lines
1.5 KiB
OCaml
(** Data structure for Atomic Orbitals. *)
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open Qcaml_common
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open Qcaml_particles
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open Qcaml_operators
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open Qcaml_linear_algebra
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type basis =
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| Unknown
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| Gaussian of Basis_gaussian.t
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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 in the AO basis set *)
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val ao_basis : t -> basis
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(** One-electron basis set *)
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val overlap : t -> ('a,'a) Matrix.t
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(** Overlap matrix *)
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val multipole : t -> ('a,'a) Matrix.t array
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(** Multipole matrices *)
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val ortho : t -> ('a,'a) Matrix.t
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(** Orthonormalization matrix of the overlap *)
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val eN_ints : t -> ('a,'a) Matrix.t
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(** Electron-nucleus potential integrals *)
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val kin_ints : t -> ('a,'a) Matrix.t
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(** Kinetic energy integrals *)
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val ee_ints : t -> 'a Four_idx_storage.t
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(** Electron-electron potential integrals *)
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val ee_lr_ints : t -> 'a Four_idx_storage.t
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(** Electron-electron long-range potential integrals *)
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val f12_ints : t -> 'a Four_idx_storage.t
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(** Electron-electron potential integrals *)
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val f12_over_r12_ints : t -> 'a Four_idx_storage.t
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(** Electron-electron potential 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 -> 'a 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 of_nuclei_and_basis_filename :
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?kind:[> `Gaussian ] -> ?operators:Operator.t list -> ?cartesian:bool ->
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nuclei:Nuclei.t -> string -> t
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(** Creates the data structure for the atomic orbitals basis from a molecule
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{Nuclei.t} and the name of the basis-set file *)
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