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99 lines
2.3 KiB
OCaml
99 lines
2.3 KiB
OCaml
(** Data structure to represent the molecular orbitals.
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The MO indices start from 1.
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*)
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open Linear_algebra
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open Common
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type mo_type =
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| RHF | ROHF | UHF | CASSCF | Projected
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| Natural of string
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| Localized of string
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type t
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type mo = Mo_dim.t
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type ao = Ao.Ao_dim.t
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(** {1 Accessors} *)
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val simulation : t -> Simulation.t
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(** Simulation which produced the MOs *)
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val mo_type : t -> mo_type
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(** Kind of MOs (RHF, CASSCF, Localized...) *)
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val ao_basis : t -> Ao.Basis.t
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(** Matrix of the MO coefficients in the AO basis *)
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val mo_occupation : t -> mo Vector.t
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(** Occupation numbers *)
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val mo_coef : t -> (ao, mo) Matrix.t
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(** Molecular orbitcal coefficients *)
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val eN_ints : t -> (mo,mo) Matrix.t
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(** Electron-nucleus potential integrals *)
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val ee_ints : t -> mo Four_idx_storage.t
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(** Electron-electron repulsion integrals *)
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val kin_ints : t -> (mo,mo) Matrix.t
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(** Kinetic energy integrals *)
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val one_e_ints : t -> (mo,mo) Matrix.t
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(** One-electron integrals {% $\hat{T} + V$ %} *)
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val two_e_ints : t -> mo Four_idx_storage.t
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(** Electron-electron repulsion integrals *)
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(* TODO
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val f12_ints : t -> F12.t
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(** F12 integrals *)
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*)
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val size : t -> int
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(** Number of molecular orbitals in the basis *)
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val mo_energies : t -> mo Vector.t
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(** Fock MO energies *)
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val values : t -> Coordinate.t -> mo Vector.t
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(** Values of the MOs evaluated at a given coordinate. *)
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(** {1 Creators} *)
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val make : simulation:Simulation.t ->
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mo_type:mo_type ->
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mo_occupation:mo Vector.t ->
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mo_coef:(ao,mo) Matrix.t ->
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unit -> t
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(** Function to build a data structure representing the molecular orbitals. *)
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val of_hartree_fock : Hartree_fock.t -> t
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(** Build MOs from a Restricted Hartree-Fock calculation. *)
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(*
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val of_mo_basis : Simulation.t -> t -> t
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(** Project the MOs of the other basis on the current one. *)
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*)
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val mo_matrix_of_ao_matrix :
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mo_coef:(ao,mo) Matrix.t ->
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(ao,ao) Matrix.t -> (mo,mo) Matrix.t
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(** Build a matrix in MO basis from a matrix in AO basis. *)
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val ao_matrix_of_mo_matrix :
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mo_coef:(ao,mo) Matrix.t -> ao_overlap:(ao,ao) Matrix.t ->
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(mo,mo) Matrix.t -> (ao,ao) Matrix.t
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(** Build a matrix in AO basis from a matrix in MO basis. *)
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(** {1 Printers} *)
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val pp : ?start:int -> ?finish:int -> Format.formatter -> t -> unit
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