mirror of https://gitlab.com/scemama/QCaml.git
51 lines
1.3 KiB
OCaml
51 lines
1.3 KiB
OCaml
(** Type for the Fock operator in AO basis. *)
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open Lacaml.D
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type t
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(** {1 Accessors} *)
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val fock : t -> Mat.t
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(** Fock matrix in AO basis *)
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val core : t -> Mat.t
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(** Core Hamiltonian : {% $\langle i | \hat{h} | j \rangle$ %} *)
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val coulomb : t -> Mat.t
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(** Coulomb matrix : {% $\langle i | J | j \rangle$ %} *)
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val exchange : t -> Mat.t
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(** Exchange matrix : {% $\langle i | K | j \rangle$ %} *)
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(** {1 Creators} *)
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val make_rhf : density:Mat.t -> ?threshold:float -> AOBasis.t -> t
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(** Create a Fock operator in the RHF formalism. Expected density is
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{% $2 \mathbf{C\, C}^\dagger$ %}. [threshold] is a threshold on the
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integrals. *)
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val make_uhf : density_same: Mat.t -> density_other:Mat.t -> ?threshold:float ->
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AOBasis.t -> t
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(** Create a Fock operator in the UHF formalism. Expected density is
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{% $\mathbf{C\, C}^\dagger$ %}. When building the {% $\alpha$ %} Fock
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operator, [density_same] is the {% $\alpha$ %} density and [density_other]
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is the {% $\beta$ %} density. [threshold] is a threshold on the integrals. *)
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(** {1 Operations} *)
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val add : t -> t -> t
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(** Add two Fock operators sharing the same core Hamiltonian. *)
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val sub : t -> t -> t
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(** Subtract two Fock operators sharing the same core Hamiltonian. *)
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(** {1 Printers} *)
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val pp : Format.formatter -> t -> unit
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