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QCaml/mo/lib/fock.mli

55 lines
1.5 KiB
OCaml

(** Type for the Fock operator in AO basis. *)
open Linear_algebra
type t
type ao = Ao.Ao_dim.t
(** {1 Accessors} *)
val fock : t -> (ao,ao) Matrix.t
(** Fock matrix in AO basis *)
val core : t -> (ao,ao) Matrix.t
(** Core Hamiltonian : {% $\langle i | \hat{h} | j \rangle$ %} *)
val coulomb : t -> (ao,ao) Matrix.t
(** Coulomb matrix : {% $\langle i | J | j \rangle$ %} *)
val exchange : t -> (ao,ao) Matrix.t
(** Exchange matrix : {% $\langle i | K | j \rangle$ %} *)
(** {1 Creators} *)
val make_rhf : density:(ao,ao) Matrix.t -> ?threshold:float -> Ao.Basis.t -> t
(** Create a Fock operator in the RHF formalism. Expected density is
{% $2 \mathbf{C\, C}^\dagger$ %}. [threshold] is a threshold on the
integrals. *)
val make_uhf :
density_same:(ao,ao) Matrix.t ->
density_other:(ao,ao) Matrix.t ->
?threshold:float ->
Ao.Basis.t -> t
(** Create a Fock operator in the UHF formalism. Expected density is
{% $\mathbf{C\, C}^\dagger$ %}. When building the {% $\alpha$ %} Fock
operator, [density_same] is the {% $\alpha$ %} density and [density_other]
is the {% $\beta$ %} density. [threshold] is a threshold on the integrals. *)
(** {1 Operations} *)
val add : t -> t -> t
(** Add two Fock operators sharing the same core Hamiltonian. *)
val sub : t -> t -> t
(** Subtract two Fock operators sharing the same core Hamiltonian. *)
val scale : float -> t -> t
(** Scale the Fock matrix by a constant *)
(** {1 Printers} *)
val pp : Format.formatter -> t -> unit