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44 lines
1.3 KiB
OCaml
44 lines
1.3 KiB
OCaml
(** Data structure to represent the molecular orbitals. *)
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open Lacaml.D
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type mo_class =
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| Core of int
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| Inactive of int
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| Active of int
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| Virtual of int
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| Deleted of int
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type mo_type =
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| RHF | ROHF | CASSCF
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| Natural of string
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| Localized of string
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type t = private
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{
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ao_basis : AOBasis.t; (* Atomic basis set on which the MOs are built. *)
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mo_type : mo_type; (* Kind of MOs (RHF, CASSCF, Localized... *)
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mo_class : mo_class array; (* CI-Class of the MOs *)
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mo_occupation : Vec.t; (* Occupation numbers *)
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mo_coef : Mat.t; (* Matrix of the MO coefficients in the AO basis *)
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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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}
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val make : ao_basis:AOBasis.t ->
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mo_type:mo_type ->
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mo_class:mo_class array ->
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mo_occupation:Vec.t ->
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mo_coef:Mat.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 : frozen_core:bool -> HartreeFock_type.t -> t
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(** Build MOs from a Restricted Hartree-Fock calculation. *)
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